@MOLECULE 1afk_ligand_1_1 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -553.957238 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.7295 4.7150 7.2846 P.3 1 0.0000 4 O2 1.1870 5.7147 8.4895 O.3 1 0.0000 5 C1 1.5085 6.9378 7.8483 C.3 1 0.0000 6 C2 2.2533 7.8459 8.8268 C.3 1 0.0000 7 C3 2.5185 9.1920 8.1893 C.3 1 0.0000 8 C4 3.7862 9.6250 8.8831 C.3 1 0.0000 9 C5 4.5327 8.3090 9.0269 C.3 1 0.0000 10 O3 3.5325 7.2801 9.1506 O.3 1 0.0000 11 N1 5.3667 8.0662 7.8462 N.ar 1 0.0000 12 C6 6.5301 8.7476 7.6020 C.ar 1 0.0000 13 C7 7.0100 8.2360 6.4116 C.ar 1 0.0000 14 N2 6.0911 7.2886 6.0452 N.ar 1 0.0000 15 C8 5.1184 7.2684 7.0050 C.ar 1 0.0000 16 C9 8.1833 8.7197 5.8747 C.ar 1 0.0000 17 N3 8.8290 9.6872 6.5554 N.ar 1 0.0000 18 C10 8.2840 10.1272 7.7089 C.ar 1 0.0000 19 N4 7.1533 9.7164 8.2937 N.ar 1 0.0000 20 N5 8.7826 8.2750 4.6410 N.3 1 0.0000 21 O4 4.5254 10.5559 8.0826 O.3 1 0.0000 22 O5 2.7129 9.0685 6.7903 O.3 1 0.0000 23 P3 2.1545 10.4657 6.1605 P.3 1 0.0000 24 O6 2.7778 11.6310 6.8886 O.2 1 0.0000 25 O7 0.6523 10.5200 6.3158 O.2 1 0.0000 26 O8 2.5113 10.5353 4.6950 O.2 1 0.0000 27 O9 1.9555 4.1540 6.6034 O.2 1 0.0000 28 O10 -0.0966 5.4831 6.2815 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.1417 6.7383 6.9840 H 1 0.0000 33 H2 0.5924 7.4285 7.5219 H 1 0.0000 34 H3 1.6603 7.9719 9.7320 H 1 0.0000 35 H4 1.7027 9.8891 8.3818 H 1 0.0000 36 H5 3.5738 10.0682 9.8543 H 1 0.0000 37 H6 5.1615 8.3297 9.9182 H 1 0.0000 38 H7 9.6570 8.6917 4.3211 H 1 0.0000 39 H8 8.3330 7.5436 4.0909 H 1 0.0000 40 H9 5.3116 10.7699 8.6090 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_2 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -548.178662 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.4309 4.9785 7.5744 P.3 1 0.0000 4 O2 -0.0260 6.0137 8.7493 O.3 1 0.0000 5 C1 -1.4432 6.0184 8.7022 C.3 1 0.0000 6 C2 -1.9768 7.1859 9.5323 C.3 1 0.0000 7 C3 -3.4842 7.1067 9.6336 C.3 1 0.0000 8 C4 -3.8673 8.5591 9.7736 C.3 1 0.0000 9 C5 -2.8597 9.2407 8.8625 C.3 1 0.0000 10 O3 -1.6683 8.4317 8.8889 O.3 1 0.0000 11 N1 -3.3851 9.3252 7.4968 N.ar 1 0.0000 12 C6 -4.2699 10.2919 7.0966 C.ar 1 0.0000 13 C7 -4.5167 10.0314 5.7624 C.ar 1 0.0000 14 N2 -3.7553 8.9291 5.4771 N.ar 1 0.0000 15 C8 -3.0973 8.5780 6.6224 C.ar 1 0.0000 16 C9 -5.3842 10.8316 5.0510 C.ar 1 0.0000 17 N3 -5.9599 11.8613 5.7024 N.ar 1 0.0000 18 C10 -5.6609 12.0377 7.0065 C.ar 1 0.0000 19 N4 -4.8376 11.3083 7.7676 N.ar 1 0.0000 20 N5 -5.7284 10.6606 3.6613 N.3 1 0.0000 21 O4 -5.2093 8.7886 9.3262 O.3 1 0.0000 22 O5 -4.0484 6.5351 8.4651 O.3 1 0.0000 23 P3 -4.6202 5.0826 8.9383 P.3 1 0.0000 24 O6 -3.4724 4.1154 9.0925 O.2 1 0.0000 25 O7 -5.5828 4.5600 7.8972 O.2 1 0.0000 26 O8 -5.3385 5.2301 10.2582 O.2 1 0.0000 27 O9 1.9392 4.9204 7.5138 O.2 1 0.0000 28 O10 -0.1081 5.4554 6.2476 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.7710 6.1278 7.6686 H 1 0.0000 33 H2 -1.8232 5.0810 9.1064 H 1 0.0000 34 H3 -1.5339 7.1593 10.5273 H 1 0.0000 35 H4 -3.7929 6.5291 10.5051 H 1 0.0000 36 H5 -3.7636 8.8980 10.8027 H 1 0.0000 37 H6 -2.6398 10.2440 9.2303 H 1 0.0000 38 H7 -6.3818 11.3053 3.2162 H 1 0.0000 39 H8 -5.3173 9.8971 3.1249 H 1 0.0000 40 H9 -5.3574 9.7387 9.4549 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_3 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -547.681162 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5880 4.0180 8.4790 P.3 1 0.0000 4 O2 -2.5463 2.7379 8.8010 O.3 1 0.0000 5 C1 -2.8190 2.1575 7.5363 C.3 1 0.0000 6 C2 -3.5493 0.8288 7.7322 C.3 1 0.0000 7 C3 -4.1281 0.3540 6.4175 C.3 1 0.0000 8 C4 -5.3314 -0.4355 6.8699 C.3 1 0.0000 9 C5 -5.8176 0.3816 8.0556 C.3 1 0.0000 10 O3 -4.6526 0.9994 8.6348 O.3 1 0.0000 11 N1 -6.7672 1.4061 7.6116 N.ar 1 0.0000 12 C6 -8.1132 1.1760 7.4973 C.ar 1 0.0000 13 C7 -8.6518 2.3701 7.0580 C.ar 1 0.0000 14 N2 -7.5795 3.2152 6.9482 N.ar 1 0.0000 15 C8 -6.4656 2.5138 7.3158 C.ar 1 0.0000 16 C9 -10.0074 2.4757 6.8339 C.ar 1 0.0000 17 N3 -10.7652 1.3860 7.0667 N.ar 1 0.0000 18 C10 -10.1516 0.2619 7.4924 C.ar 1 0.0000 19 N4 -8.8484 0.0755 7.7292 N.ar 1 0.0000 20 N5 -10.6872 3.6599 6.3708 N.3 1 0.0000 21 O4 -6.3274 -0.5008 5.8416 O.3 1 0.0000 22 O5 -4.5072 1.4474 5.5984 O.3 1 0.0000 23 P3 -3.4486 1.4337 4.3576 P.3 1 0.0000 24 O6 -2.0969 1.8955 4.8437 O.2 1 0.0000 25 O7 -3.9379 2.3634 3.2714 O.2 1 0.0000 26 O8 -3.3366 0.0322 3.8070 O.2 1 0.0000 27 O9 -1.3594 4.8067 9.7469 O.2 1 0.0000 28 O10 -2.2560 4.8993 7.4515 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.4451 2.8338 6.9547 H 1 0.0000 33 H2 -1.8830 1.9835 7.0070 H 1 0.0000 34 H3 -2.8564 0.0855 8.1251 H 1 0.0000 35 H4 -3.4206 -0.2754 5.8774 H 1 0.0000 36 H5 -5.0524 -1.4436 7.1711 H 1 0.0000 37 H6 -6.2998 -0.2687 8.7869 H 1 0.0000 38 H7 -11.6979 3.6454 6.2338 H 1 0.0000 39 H8 -10.1575 4.5106 6.1826 H 1 0.0000 40 H9 -7.0501 -1.0217 6.2255 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_4 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -545.926808 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.2372 2.1912 6.9231 P.3 1 0.0000 4 O2 -0.4199 2.6797 5.3776 O.3 1 0.0000 5 C1 0.8975 2.7510 4.8580 C.3 1 0.0000 6 C2 0.8399 3.0824 3.3667 C.3 1 0.0000 7 C3 1.9109 2.3167 2.6215 C.3 1 0.0000 8 C4 2.2063 3.2357 1.4621 C.3 1 0.0000 9 C5 2.0795 4.6067 2.1058 C.3 1 0.0000 10 O3 1.1063 4.4779 3.1597 O.3 1 0.0000 11 N1 3.3701 5.0309 2.6563 N.ar 1 0.0000 12 C6 4.2678 5.7901 1.9524 C.ar 1 0.0000 13 C7 5.3390 5.9734 2.8056 C.ar 1 0.0000 14 N2 4.9891 5.3079 3.9505 N.ar 1 0.0000 15 C8 3.7524 4.7633 3.7461 C.ar 1 0.0000 16 C9 6.4337 6.7020 2.3936 C.ar 1 0.0000 17 N3 6.4055 7.2219 1.1505 N.ar 1 0.0000 18 C10 5.3175 6.9891 0.3868 C.ar 1 0.0000 19 N4 4.2211 6.2931 0.7074 N.ar 1 0.0000 20 N5 7.6118 6.9581 3.1843 N.3 1 0.0000 21 O4 3.5287 3.0222 0.9528 O.3 1 0.0000 22 O5 3.0593 2.1211 3.4298 O.3 1 0.0000 23 P3 3.7956 0.8053 2.8075 P.3 1 0.0000 24 O6 3.1389 -0.4415 3.3467 O.2 1 0.0000 25 O7 5.2550 0.8157 3.1997 O.2 1 0.0000 26 O8 3.6793 0.8281 1.3023 O.2 1 0.0000 27 O9 1.0360 1.3882 7.0497 O.2 1 0.0000 28 O10 -1.4144 1.3343 7.3212 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.4519 3.5294 5.3819 H 1 0.0000 33 H2 1.3959 1.7928 4.9987 H 1 0.0000 34 H3 -0.1435 2.8272 2.9735 H 1 0.0000 35 H4 1.5407 1.3506 2.2777 H 1 0.0000 36 H5 1.4818 3.1060 0.6602 H 1 0.0000 37 H6 1.7405 5.3369 1.3696 H 1 0.0000 38 H7 8.3754 7.5113 2.7950 H 1 0.0000 39 H8 7.6797 6.5877 4.1319 H 1 0.0000 40 H9 3.6201 3.6521 0.2208 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_5 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -545.745178 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.4217 4.3328 8.4952 P.3 1 0.0000 4 O2 -2.6412 4.3223 7.4119 O.3 1 0.0000 5 C1 -3.6303 5.1739 7.9659 C.3 1 0.0000 6 C2 -4.2367 6.0376 6.8599 C.3 1 0.0000 7 C3 -4.9493 7.2289 7.4612 C.3 1 0.0000 8 C4 -6.0265 7.5000 6.4404 C.3 1 0.0000 9 C5 -6.4074 6.0952 6.0028 C.3 1 0.0000 10 O3 -5.2212 5.2885 6.1313 O.3 1 0.0000 11 N1 -7.4744 5.5682 6.8585 N.ar 1 0.0000 12 C6 -7.8108 4.2405 6.8987 C.ar 1 0.0000 13 C7 -8.8443 4.1531 7.8115 C.ar 1 0.0000 14 N2 -9.0374 5.4391 8.2418 N.ar 1 0.0000 15 C8 -8.1355 6.2301 7.5868 C.ar 1 0.0000 16 C9 -9.4239 2.9331 8.0844 C.ar 1 0.0000 17 N3 -8.9394 1.8537 7.4392 N.ar 1 0.0000 18 C10 -7.9293 2.0350 6.5629 C.ar 1 0.0000 19 N4 -7.3167 3.1792 6.2391 N.ar 1 0.0000 20 N5 -10.5091 2.7122 9.0077 N.3 1 0.0000 21 O4 -7.1420 8.1802 7.0292 O.3 1 0.0000 22 O5 -5.5060 6.9102 8.7257 O.3 1 0.0000 23 P3 -5.0024 8.0996 9.7217 P.3 1 0.0000 24 O6 -3.5023 8.0320 9.8689 O.2 1 0.0000 25 O7 -5.6497 7.9262 11.0762 O.2 1 0.0000 26 O8 -5.3945 9.4388 9.1450 O.2 1 0.0000 27 O9 -1.8873 3.6955 9.7831 O.2 1 0.0000 28 O10 -0.9999 5.7574 8.7623 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -4.4125 4.5698 8.4251 H 1 0.0000 33 H2 -3.1764 5.8150 8.7206 H 1 0.0000 34 H3 -3.4494 6.3745 6.1864 H 1 0.0000 35 H4 -4.2777 8.0813 7.5653 H 1 0.0000 36 H5 -5.6426 8.0844 5.6062 H 1 0.0000 37 H6 -6.7442 6.1039 4.9651 H 1 0.0000 38 H7 -10.8747 1.7701 9.1469 H 1 0.0000 39 H8 -10.9085 3.4972 9.5216 H 1 0.0000 40 H9 -7.7711 8.3063 6.3016 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_6 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -545.056644 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6357 3.8906 8.4601 P.3 1 0.0000 4 O2 -1.6258 5.4397 8.9710 O.3 1 0.0000 5 C1 -2.2509 5.4095 10.2434 C.3 1 0.0000 6 C2 -2.6341 6.8306 10.6567 C.3 1 0.0000 7 C3 -3.0996 6.8465 12.0961 C.3 1 0.0000 8 C4 -4.0686 8.0027 12.1011 C.3 1 0.0000 9 C5 -4.7212 7.8735 10.7346 C.3 1 0.0000 10 O3 -3.7326 7.2981 9.8594 O.3 1 0.0000 11 N1 -5.8974 7.0024 10.8134 N.ar 1 0.0000 12 C6 -7.1513 7.4063 10.4363 C.ar 1 0.0000 13 C7 -7.9688 6.3149 10.6589 C.ar 1 0.0000 14 N2 -7.1318 5.3483 11.1500 N.ar 1 0.0000 15 C8 -5.8751 5.8828 11.2029 C.ar 1 0.0000 16 C9 -9.3166 6.3933 10.3825 C.ar 1 0.0000 17 N3 -9.7857 7.5560 9.8882 N.ar 1 0.0000 18 C10 -8.9131 8.5692 9.7055 C.ar 1 0.0000 19 N4 -7.5983 8.5767 9.9509 N.ar 1 0.0000 20 N5 -10.2718 5.3310 10.5767 N.3 1 0.0000 21 O4 -5.0340 7.8680 13.1517 O.3 1 0.0000 22 O5 -3.7445 5.6319 12.4410 O.3 1 0.0000 23 P3 -3.4532 5.4355 14.0338 P.3 1 0.0000 24 O6 -2.1659 4.6708 14.2198 O.2 1 0.0000 25 O7 -4.5920 4.6644 14.6600 O.2 1 0.0000 26 O8 -3.3384 6.7881 14.6950 O.2 1 0.0000 27 O9 -2.6539 3.7318 7.3555 O.2 1 0.0000 28 O10 -1.9973 2.9845 9.6120 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.1473 4.7920 10.1921 H 1 0.0000 33 H2 -1.5627 4.9906 10.9764 H 1 0.0000 34 H3 -1.7759 7.4905 10.5346 H 1 0.0000 35 H4 -2.2685 7.0224 12.7794 H 1 0.0000 36 H5 -3.5491 8.9536 12.2037 H 1 0.0000 37 H6 -5.0205 8.8563 10.3673 H 1 0.0000 38 H7 -11.2533 5.4803 10.3420 H 1 0.0000 39 H8 -9.9652 4.4315 10.9464 H 1 0.0000 40 H9 -5.6030 8.6494 13.0708 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_7 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -543.986265 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.7012 4.7501 7.3160 P.3 1 0.0000 4 O2 0.8445 5.8936 8.4704 O.3 1 0.0000 5 C1 1.6138 6.9235 7.8720 C.3 1 0.0000 6 C2 2.0860 7.8988 8.9503 C.3 1 0.0000 7 C3 2.5140 9.2054 8.3192 C.3 1 0.0000 8 C4 3.5621 9.6947 9.2877 C.3 1 0.0000 9 C5 4.2391 8.3985 9.7017 C.3 1 0.0000 10 O3 3.2351 7.3683 9.6279 O.3 1 0.0000 11 N1 5.3481 8.0917 8.7936 N.ar 1 0.0000 12 C6 5.8121 6.8192 8.5863 C.ar 1 0.0000 13 C7 6.8446 6.9505 7.6777 C.ar 1 0.0000 14 N2 6.9092 8.2937 7.4171 N.ar 1 0.0000 15 C8 5.9379 8.9027 8.1611 C.ar 1 0.0000 16 C9 7.5390 5.8378 7.2552 C.ar 1 0.0000 17 N3 7.1653 4.6426 7.7533 N.ar 1 0.0000 18 C10 6.1467 4.6110 8.6380 C.ar 1 0.0000 19 N4 5.4271 5.6392 9.1009 N.ar 1 0.0000 20 N5 8.6359 5.8437 6.3195 N.3 1 0.0000 21 O4 4.4880 10.5820 8.6478 O.3 1 0.0000 22 O5 3.0621 8.9972 7.0282 O.3 1 0.0000 23 P3 2.4879 10.2255 6.1216 P.3 1 0.0000 24 O6 3.0366 11.5325 6.6386 O.2 1 0.0000 25 O7 0.9791 10.2453 6.2029 O.2 1 0.0000 26 O8 2.9115 10.0317 4.6853 O.2 1 0.0000 27 O9 2.0750 4.2743 6.9059 O.2 1 0.0000 28 O10 -0.0082 5.3328 6.1176 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.4788 6.4865 7.3736 H 1 0.0000 33 H2 1.0043 7.4550 7.1424 H 1 0.0000 34 H3 1.2802 8.0745 9.6622 H 1 0.0000 35 H4 1.6801 9.9042 8.2505 H 1 0.0000 36 H5 3.1088 10.1951 10.1413 H 1 0.0000 37 H6 4.6167 8.4816 10.7218 H 1 0.0000 38 H7 9.0909 4.9673 6.0636 H 1 0.0000 39 H8 8.9543 6.7232 5.9134 H 1 0.0000 40 H9 5.1129 10.8370 9.3446 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_8 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -543.508343 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.2385 4.5714 8.4714 P.3 1 0.0000 4 O2 -1.9603 3.9634 9.8018 O.3 1 0.0000 5 C1 -2.8219 2.9463 9.3184 C.3 1 0.0000 6 C2 -3.6305 2.3687 10.4800 C.3 1 0.0000 7 C3 -4.1292 0.9840 10.1297 C.3 1 0.0000 8 C4 -5.4017 0.8942 10.9350 C.3 1 0.0000 9 C5 -5.9366 2.3136 10.8394 C.3 1 0.0000 10 O3 -4.7904 3.1783 10.7259 O.3 1 0.0000 11 N1 -6.7967 2.4543 9.6609 N.ar 1 0.0000 12 C6 -8.1271 2.1261 9.6652 C.ar 1 0.0000 13 C7 -8.5745 2.3984 8.3867 C.ar 1 0.0000 14 N2 -7.4711 2.8690 7.7254 N.ar 1 0.0000 15 C8 -6.4290 2.8608 8.6097 C.ar 1 0.0000 16 C9 -9.8914 2.1690 8.0519 C.ar 1 0.0000 17 N3 -10.7043 1.6856 9.0119 N.ar 1 0.0000 18 C10 -10.1787 1.4476 10.2319 C.ar 1 0.0000 19 N4 -8.9178 1.6377 10.6356 N.ar 1 0.0000 20 N5 -10.4765 2.4052 6.7555 N.3 1 0.0000 21 O4 -6.3174 -0.0450 10.3579 O.3 1 0.0000 22 O5 -4.3889 0.8676 8.7407 O.3 1 0.0000 23 P3 -4.2672 -0.7269 8.4195 P.3 1 0.0000 24 O6 -4.2265 -0.9382 6.9261 O.2 1 0.0000 25 O7 -5.4634 -1.4469 8.9977 O.2 1 0.0000 26 O8 -3.0037 -1.2708 9.0422 O.2 1 0.0000 27 O9 -0.5290 5.8567 8.8270 O.2 1 0.0000 28 O10 -2.2819 4.8478 7.4162 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.5007 3.3683 8.5777 H 1 0.0000 33 H2 -2.2292 2.1560 8.8593 H 1 0.0000 34 H3 -3.0080 2.3263 11.3731 H 1 0.0000 35 H4 -3.4144 0.2176 10.4303 H 1 0.0000 36 H5 -5.1975 0.6165 11.9674 H 1 0.0000 37 H6 -6.5056 2.5613 11.7367 H 1 0.0000 38 H7 -11.4648 2.2061 6.5996 H 1 0.0000 39 H8 -9.9027 2.7724 5.9968 H 1 0.0000 40 H9 -7.0927 -0.0296 10.9408 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_9 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -542.333564 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8397 4.5411 7.1481 P.3 1 0.0000 4 O2 -0.0056 5.4107 6.0572 O.3 1 0.0000 5 C1 -0.7726 4.4557 5.3429 C.3 1 0.0000 6 C2 -0.0178 4.0363 4.0814 C.3 1 0.0000 7 C3 -0.9876 3.5171 3.0427 C.3 1 0.0000 8 C4 -0.1361 2.5316 2.2815 C.3 1 0.0000 9 C5 0.7180 1.9325 3.3866 C.3 1 0.0000 10 O3 0.8860 2.9616 4.3803 O.3 1 0.0000 11 N1 0.0483 0.7673 3.9715 N.ar 1 0.0000 12 C6 0.1090 -0.4842 3.4168 C.ar 1 0.0000 13 C7 -0.6386 -1.2910 4.2529 C.ar 1 0.0000 14 N2 -1.0828 -0.4514 5.2398 N.ar 1 0.0000 15 C8 -0.5976 0.7965 4.9653 C.ar 1 0.0000 16 C9 -0.7855 -2.6316 3.9699 C.ar 1 0.0000 17 N3 -0.1718 -3.1078 2.8686 N.ar 1 0.0000 18 C10 0.5359 -2.2449 2.1098 C.ar 1 0.0000 19 N4 0.7236 -0.9359 2.3106 N.ar 1 0.0000 20 N5 -1.5424 -3.5729 4.7570 N.3 1 0.0000 21 O4 -0.9410 1.5297 1.6472 O.3 1 0.0000 22 O5 -2.0976 2.8778 3.6504 O.3 1 0.0000 23 P3 -3.2025 2.7263 2.4601 P.3 1 0.0000 24 O6 -3.7734 1.3298 2.4776 O.2 1 0.0000 25 O7 -2.5402 2.9831 1.1263 O.2 1 0.0000 26 O8 -4.3114 3.7290 2.6721 O.2 1 0.0000 27 O9 1.4531 5.4723 8.1672 O.2 1 0.0000 28 O10 1.9334 3.7769 6.4420 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.9412 3.5823 5.9725 H 1 0.0000 33 H2 -1.7305 4.8935 5.0650 H 1 0.0000 34 H3 0.5329 4.8886 3.6848 H 1 0.0000 35 H4 -1.3413 4.3194 2.3949 H 1 0.0000 36 H5 0.4768 3.0329 1.5346 H 1 0.0000 37 H6 1.6890 1.6327 2.9897 H 1 0.0000 38 H7 -1.5944 -4.5504 4.4698 H 1 0.0000 39 H8 -2.0232 -3.2613 5.6005 H 1 0.0000 40 H9 -0.3090 0.9526 1.1906 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_10 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -542.125294 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.4263 2.1451 7.0247 P.3 1 0.0000 4 O2 0.8131 1.1056 7.2343 O.3 1 0.0000 5 C1 0.7479 0.2290 6.1217 C.3 1 0.0000 6 C2 1.5729 -1.0249 6.4118 C.3 1 0.0000 7 C3 1.4334 -2.0143 5.2759 C.3 1 0.0000 8 C4 1.6239 -3.3337 5.9821 C.3 1 0.0000 9 C5 0.9349 -3.0817 7.3131 C.3 1 0.0000 10 O3 1.0829 -1.6767 7.5934 O.3 1 0.0000 11 N1 -0.4851 -3.4345 7.2252 N.ar 1 0.0000 12 C6 -0.9399 -4.7242 7.3118 C.ar 1 0.0000 13 C7 -2.3129 -4.6364 7.1852 C.ar 1 0.0000 14 N2 -2.5631 -3.2982 7.0348 N.ar 1 0.0000 15 C8 -1.3608 -2.6495 7.0751 C.ar 1 0.0000 16 C9 -3.0848 -5.7773 7.2245 C.ar 1 0.0000 17 N3 -2.4509 -6.9540 7.3969 N.ar 1 0.0000 18 C10 -1.1061 -6.9432 7.5092 C.ar 1 0.0000 19 N4 -0.2866 -5.8865 7.4776 N.ar 1 0.0000 20 N5 -4.5204 -5.8188 7.0979 N.3 1 0.0000 21 O4 0.9933 -4.4029 5.2659 O.3 1 0.0000 22 O5 0.1512 -1.9308 4.6764 O.3 1 0.0000 23 P3 0.3411 -2.5568 3.1822 P.3 1 0.0000 24 O6 -0.8878 -2.2689 2.3556 O.2 1 0.0000 25 O7 0.5390 -4.0514 3.2868 O.2 1 0.0000 26 O8 1.5500 -1.9344 2.5256 O.2 1 0.0000 27 O9 -1.7109 1.4950 7.4821 O.2 1 0.0000 28 O10 -0.5373 2.5057 5.5631 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.2896 -0.0523 5.9425 H 1 0.0000 33 H2 1.1458 0.7304 5.2404 H 1 0.0000 34 H3 2.6194 -0.7515 6.5424 H 1 0.0000 35 H4 2.1996 -1.8564 4.5166 H 1 0.0000 36 H5 2.6797 -3.5600 6.1191 H 1 0.0000 37 H6 1.4084 -3.6726 8.0985 H 1 0.0000 38 H7 -5.0092 -6.7132 7.1405 H 1 0.0000 39 H8 -5.0455 -4.9544 6.9679 H 1 0.0000 40 H9 1.1704 -5.1971 5.7941 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_11 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -541.817520 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6598 3.8132 8.4455 P.3 1 0.0000 4 O2 -2.4697 2.4135 8.6592 O.3 1 0.0000 5 C1 -2.1640 1.6351 7.5141 C.3 1 0.0000 6 C2 -3.0634 0.3993 7.4830 C.3 1 0.0000 7 C3 -2.4816 -0.6448 6.5555 C.3 1 0.0000 8 C4 -3.7179 -1.3647 6.0766 C.3 1 0.0000 9 C5 -4.7211 -0.2286 5.9639 C.3 1 0.0000 10 O3 -4.3571 0.7423 6.9636 O.3 1 0.0000 11 N1 -4.6608 0.3719 4.6281 N.ar 1 0.0000 12 C6 -5.2694 -0.1829 3.5329 C.ar 1 0.0000 13 C7 -4.9826 0.6701 2.4845 C.ar 1 0.0000 14 N2 -4.2262 1.6658 3.0438 N.ar 1 0.0000 15 C8 -4.0905 1.3796 4.3733 C.ar 1 0.0000 16 C9 -5.4514 0.3917 1.2190 C.ar 1 0.0000 17 N3 -6.1928 -0.7223 1.0592 N.ar 1 0.0000 18 C10 -6.4201 -1.4973 2.1404 C.ar 1 0.0000 19 N4 -6.0004 -1.3019 3.3954 N.ar 1 0.0000 20 N5 -5.2161 1.1961 0.0458 N.3 1 0.0000 21 O4 -3.4968 -1.9894 4.8059 O.3 1 0.0000 22 O5 -1.7852 -0.0431 5.4769 O.3 1 0.0000 23 P3 -0.2268 -0.4777 5.6845 P.3 1 0.0000 24 O6 0.5552 0.6942 6.2244 O.2 1 0.0000 25 O7 0.3557 -0.9031 4.3566 O.2 1 0.0000 26 O8 -0.1507 -1.6288 6.6588 O.2 1 0.0000 27 O9 -1.5716 4.5494 9.7615 O.2 1 0.0000 28 O10 -2.3913 4.6677 7.4388 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.3324 2.2296 6.6164 H 1 0.0000 33 H2 -1.1206 1.3248 7.5538 H 1 0.0000 34 H3 -3.1602 -0.0075 8.4890 H 1 0.0000 35 H4 -1.8113 -1.3191 7.0888 H 1 0.0000 36 H5 -4.0447 -2.1117 6.7977 H 1 0.0000 37 H6 -5.7301 -0.5990 6.1509 H 1 0.0000 38 H7 -5.6056 0.9109 -0.8529 H 1 0.0000 39 H8 -4.6627 2.0496 0.1160 H 1 0.0000 40 H9 -4.3388 -2.4191 4.5881 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_12 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -540.828206 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.3317 2.1646 6.9725 P.3 1 0.0000 4 O2 0.9065 1.1405 7.2533 O.3 1 0.0000 5 C1 1.1602 0.5214 6.0031 C.3 1 0.0000 6 C2 2.2611 1.2873 5.2693 C.3 1 0.0000 7 C3 2.1687 1.0333 3.7807 C.3 1 0.0000 8 C4 3.6053 1.1842 3.3456 C.3 1 0.0000 9 C5 4.3563 0.5801 4.5207 C.3 1 0.0000 10 O3 3.5523 0.8223 5.6910 O.3 1 0.0000 11 N1 4.5394 -0.8603 4.3205 N.ar 1 0.0000 12 C6 5.5055 -1.5862 4.9665 C.ar 1 0.0000 13 C7 5.3518 -2.8827 4.5143 C.ar 1 0.0000 14 N2 4.3031 -2.8219 3.6353 N.ar 1 0.0000 15 C8 3.8781 -1.5236 3.5936 C.ar 1 0.0000 16 C9 6.1863 -3.8783 4.9738 C.ar 1 0.0000 17 N3 7.1319 -3.5356 5.8708 N.ar 1 0.0000 18 C10 7.2092 -2.2437 6.2534 C.ar 1 0.0000 19 N4 6.4451 -1.2207 5.8549 N.ar 1 0.0000 20 N5 6.1322 -5.2629 4.5754 N.3 1 0.0000 21 O4 3.8619 0.4575 2.1373 O.3 1 0.0000 22 O5 1.6828 -0.2712 3.5113 O.3 1 0.0000 23 P3 0.8901 -0.1427 2.0916 P.3 1 0.0000 24 O6 -0.5631 0.1680 2.3525 O.2 1 0.0000 25 O7 0.9987 -1.4477 1.3374 O.2 1 0.0000 26 O8 1.5049 0.9652 1.2704 O.2 1 0.0000 27 O9 -1.6360 1.4815 7.3102 O.2 1 0.0000 28 O10 -0.3339 2.5621 5.5163 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.4806 -0.5073 6.1666 H 1 0.0000 33 H2 0.2510 0.5277 5.4034 H 1 0.0000 34 H3 2.1627 2.3530 5.4729 H 1 0.0000 35 H4 1.5270 1.7671 3.2926 H 1 0.0000 36 H5 3.8675 2.2310 3.2037 H 1 0.0000 37 H6 5.3305 1.0589 4.6295 H 1 0.0000 38 H7 6.7928 -5.9322 4.9709 H 1 0.0000 39 H8 5.4330 -5.5719 3.9007 H 1 0.0000 40 H9 4.7992 0.6160 1.9439 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_13 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -539.428805 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.6407 4.8162 7.3796 P.3 1 0.0000 4 O2 2.1130 4.3808 6.8287 O.3 1 0.0000 5 C1 2.8683 5.5807 6.8150 C.3 1 0.0000 6 C2 4.3251 5.2620 6.4787 C.3 1 0.0000 7 C3 4.9739 6.4476 5.7987 C.3 1 0.0000 8 C4 6.0117 5.7828 4.9287 C.3 1 0.0000 9 C5 5.2915 4.5192 4.4876 C.3 1 0.0000 10 O3 4.3907 4.1655 5.5543 O.3 1 0.0000 11 N1 4.5423 4.7664 3.2522 N.ar 1 0.0000 12 C6 5.1488 4.9792 2.0421 C.ar 1 0.0000 13 C7 4.1160 5.1692 1.1443 C.ar 1 0.0000 14 N2 2.9767 5.0518 1.8956 N.ar 1 0.0000 15 C8 3.3592 4.8029 3.1838 C.ar 1 0.0000 16 C9 4.3910 5.4167 -0.1831 C.ar 1 0.0000 17 N3 5.6855 5.4552 -0.5557 N.ar 1 0.0000 18 C10 6.6274 5.2604 0.3911 C.ar 1 0.0000 19 N4 6.4461 5.0200 1.6944 N.ar 1 0.0000 20 N5 3.4060 5.6375 -1.2127 N.3 1 0.0000 21 O4 6.3527 6.6045 3.8052 O.3 1 0.0000 22 O5 4.0350 7.1704 5.0200 O.3 1 0.0000 23 P3 3.7788 8.5549 5.8435 P.3 1 0.0000 24 O6 3.0856 9.5524 4.9485 O.2 1 0.0000 25 O7 5.1048 9.1208 6.2964 O.2 1 0.0000 26 O8 2.9153 8.2710 7.0491 O.2 1 0.0000 27 O9 -0.1400 5.4713 6.2646 O.2 1 0.0000 28 O10 0.8000 5.7899 8.5221 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.4614 6.2564 6.0629 H 1 0.0000 33 H2 2.8163 6.0540 7.7947 H 1 0.0000 34 H3 4.8651 5.0141 7.3918 H 1 0.0000 35 H4 5.4348 7.1175 6.5248 H 1 0.0000 36 H5 6.9113 5.5488 5.4951 H 1 0.0000 37 H6 6.0106 3.7157 4.3222 H 1 0.0000 38 H7 3.7040 5.8129 -2.1724 H 1 0.0000 39 H8 2.4133 5.6162 -0.9809 H 1 0.0000 40 H9 7.0171 6.0955 3.3149 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_14 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -538.739071 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.5207 2.1328 7.0796 P.3 1 0.0000 4 O2 0.8324 1.2458 6.8723 O.3 1 0.0000 5 C1 1.6200 1.9883 5.9563 C.3 1 0.0000 6 C2 3.0117 1.3634 5.8576 C.3 1 0.0000 7 C3 3.7633 1.9491 4.6825 C.3 1 0.0000 8 C4 4.6736 0.8112 4.2920 C.3 1 0.0000 9 C5 3.7894 -0.3998 4.5399 C.3 1 0.0000 10 O3 2.9041 -0.0484 5.6203 O.3 1 0.0000 11 N1 3.0177 -0.7207 3.3358 N.ar 1 0.0000 12 C6 2.2420 -1.8448 3.2246 C.ar 1 0.0000 13 C7 1.6882 -1.7828 1.9604 C.ar 1 0.0000 14 N2 2.1799 -0.6230 1.4223 N.ar 1 0.0000 15 C8 2.9905 -0.0476 2.3602 C.ar 1 0.0000 16 C9 0.8467 -2.7833 1.5247 C.ar 1 0.0000 17 N3 0.5897 -3.7968 2.3749 N.ar 1 0.0000 18 C10 1.1774 -3.7746 3.5896 C.ar 1 0.0000 19 N4 2.0052 -2.8486 4.0859 N.ar 1 0.0000 20 N5 0.2135 -2.8370 0.2306 N.3 1 0.0000 21 O4 5.0562 0.9006 2.9138 O.3 1 0.0000 22 O5 2.8809 2.2892 3.6261 O.3 1 0.0000 23 P3 3.5601 3.5869 2.9084 P.3 1 0.0000 24 O6 5.0231 3.3157 2.6581 O.2 1 0.0000 25 O7 3.4182 4.7901 3.8116 O.2 1 0.0000 26 O8 2.8640 3.8582 1.5963 O.2 1 0.0000 27 O9 -1.5342 1.3293 7.8601 O.2 1 0.0000 28 O10 -1.0954 2.4943 5.7314 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.1451 1.9740 4.9755 H 1 0.0000 33 H2 1.7070 3.0173 6.3028 H 1 0.0000 34 H3 3.5607 1.5466 6.7806 H 1 0.0000 35 H4 4.3336 2.8305 4.9764 H 1 0.0000 36 H5 5.5648 0.7857 4.9164 H 1 0.0000 37 H6 4.4002 -1.2592 4.8202 H 1 0.0000 38 H7 -0.3973 -3.6194 -0.0048 H 1 0.0000 39 H8 0.3752 -2.0924 -0.4470 H 1 0.0000 40 H9 5.6323 0.1347 2.7635 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_15 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -535.068129 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.3317 2.1646 6.9725 P.3 1 0.0000 4 O2 -1.2437 2.5254 5.6691 O.3 1 0.0000 5 C1 -0.5395 3.5615 5.0050 C.3 1 0.0000 6 C2 -1.3118 3.9822 3.7546 C.3 1 0.0000 7 C3 -0.6965 5.2287 3.1574 C.3 1 0.0000 8 C4 -1.8860 5.8832 2.4997 C.3 1 0.0000 9 C5 -3.0024 5.5689 3.4819 C.3 1 0.0000 10 O3 -2.6667 4.3107 4.0974 O.3 1 0.0000 11 N1 -3.0968 6.6213 4.4977 N.ar 1 0.0000 12 C6 -4.1124 6.6831 5.4155 C.ar 1 0.0000 13 C7 -3.8444 7.8008 6.1821 C.ar 1 0.0000 14 N2 -2.6875 8.3128 5.6572 N.ar 1 0.0000 15 C8 -2.3145 7.5036 4.6208 C.ar 1 0.0000 16 C9 -4.6930 8.1544 7.2086 C.ar 1 0.0000 17 N3 -5.7669 7.3705 7.4287 N.ar 1 0.0000 18 C10 -5.9494 6.2998 6.6277 C.ar 1 0.0000 19 N4 -5.1801 5.8914 5.6125 N.ar 1 0.0000 20 N5 -4.5275 9.2966 8.0728 N.3 1 0.0000 21 O4 -1.6945 7.2972 2.3672 O.3 1 0.0000 22 O5 -0.1413 6.0600 4.1629 O.3 1 0.0000 23 P3 0.9575 6.9841 3.3889 P.3 1 0.0000 24 O6 2.2945 6.2849 3.3905 O.2 1 0.0000 25 O7 1.0830 8.3127 4.0979 O.2 1 0.0000 26 O8 0.5086 7.2143 1.9657 O.2 1 0.0000 27 O9 1.0271 1.6853 6.5186 O.2 1 0.0000 28 O10 -1.0074 1.0775 7.7727 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.4372 4.4162 5.6734 H 1 0.0000 33 H2 0.4487 3.2037 4.7190 H 1 0.0000 34 H3 -1.2963 3.1725 3.0259 H 1 0.0000 35 H4 0.0736 4.9795 2.4270 H 1 0.0000 36 H5 -2.0852 5.4495 1.5214 H 1 0.0000 37 H6 -3.9539 5.4861 2.9545 H 1 0.0000 38 H7 -5.2084 9.4797 8.8099 H 1 0.0000 39 H8 -3.7294 9.9188 7.9474 H 1 0.0000 40 H9 -2.5030 7.6206 1.9396 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_16 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -530.432899 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.3317 2.1646 6.9725 P.3 1 0.0000 4 O2 -1.4316 2.4561 5.8038 O.3 1 0.0000 5 C1 -1.7585 1.1788 5.2819 C.3 1 0.0000 6 C2 -2.5527 1.3457 3.9864 C.3 1 0.0000 7 C3 -2.8438 2.8096 3.7390 C.3 1 0.0000 8 C4 -4.1396 2.7474 2.9690 C.3 1 0.0000 9 C5 -4.8491 1.5819 3.6385 C.3 1 0.0000 10 O3 -3.8213 0.6822 4.0952 O.3 1 0.0000 11 N1 -5.6480 2.0567 4.7720 N.ar 1 0.0000 12 C6 -6.6163 1.2956 5.3726 C.ar 1 0.0000 13 C7 -7.1290 2.0873 6.3822 C.ar 1 0.0000 14 N2 -6.4207 3.2568 6.3002 N.ar 1 0.0000 15 C8 -5.5324 3.1265 5.2698 C.ar 1 0.0000 16 C9 -8.1415 1.6115 7.1868 C.ar 1 0.0000 17 N3 -8.5908 0.3629 6.9519 N.ar 1 0.0000 18 C10 -8.0315 -0.3364 5.9422 C.ar 1 0.0000 19 N4 -7.0534 0.0512 5.1162 N.ar 1 0.0000 20 N5 -8.7629 2.3395 8.2651 N.3 1 0.0000 21 O4 -4.8881 3.9612 3.1113 O.3 1 0.0000 22 O5 -3.0022 3.5152 4.9586 O.3 1 0.0000 23 P3 -2.4975 5.0327 4.6381 P.3 1 0.0000 24 O6 -2.8220 5.9290 5.8076 O.2 1 0.0000 25 O7 -3.2004 5.5437 3.4017 O.2 1 0.0000 26 O8 -1.0061 5.0280 4.4027 O.2 1 0.0000 27 O9 0.9944 1.8145 6.3393 O.2 1 0.0000 28 O10 -0.8010 1.0124 7.8274 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.8421 0.6256 5.0774 H 1 0.0000 33 H2 -2.3582 0.6322 6.0085 H 1 0.0000 34 H3 -1.9847 0.9321 3.1538 H 1 0.0000 35 H4 -2.0541 3.2765 3.1500 H 1 0.0000 36 H5 -3.9630 2.5501 1.9132 H 1 0.0000 37 H6 -5.4984 1.0765 2.9222 H 1 0.0000 38 H7 -9.5076 1.9043 8.8099 H 1 0.0000 39 H8 -8.4563 3.2872 8.4832 H 1 0.0000 40 H9 -5.6923 3.8226 2.5868 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_17 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -529.785026 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5663 4.0682 8.4846 P.3 1 0.0000 4 O2 -1.2760 5.3790 9.4110 O.3 1 0.0000 5 C1 -0.7832 6.3598 8.5134 C.3 1 0.0000 6 C2 -1.9308 6.8818 7.6489 C.3 1 0.0000 7 C3 -1.5784 6.7538 6.1832 C.3 1 0.0000 8 C4 -2.3567 7.8921 5.5714 C.3 1 0.0000 9 C5 -2.2409 8.9650 6.6416 C.3 1 0.0000 10 O3 -2.1466 8.2781 7.9041 O.3 1 0.0000 11 N1 -1.0433 9.7797 6.4169 N.ar 1 0.0000 12 C6 -1.0722 10.9834 5.7628 C.ar 1 0.0000 13 C7 0.2360 11.4279 5.7579 C.ar 1 0.0000 14 N2 0.9374 10.4503 6.4126 N.ar 1 0.0000 15 C8 0.0461 9.4800 6.7760 C.ar 1 0.0000 16 C9 0.5558 12.6283 5.1617 C.ar 1 0.0000 17 N3 -0.4472 13.3350 4.6043 N.ar 1 0.0000 18 C10 -1.6941 12.8211 4.6551 C.ar 1 0.0000 19 N4 -2.0864 11.6678 5.2075 N.ar 1 0.0000 20 N5 1.8789 13.1960 5.0848 N.3 1 0.0000 21 O4 -1.7659 8.3231 4.3389 O.3 1 0.0000 22 O5 -0.1849 6.9110 5.9741 O.3 1 0.0000 23 P3 0.1143 6.1792 4.5475 P.3 1 0.0000 24 O6 0.3099 4.7000 4.7714 O.2 1 0.0000 25 O7 1.3657 6.7659 3.9363 O.2 1 0.0000 26 O8 -1.0520 6.3999 3.6142 O.2 1 0.0000 27 O9 -2.4699 4.4533 7.3370 O.2 1 0.0000 28 O10 -2.2371 3.0031 9.3179 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.3508 7.1845 9.0797 H 1 0.0000 33 H2 -0.0193 5.9173 7.8755 H 1 0.0000 34 H3 -2.8373 6.3177 7.8655 H 1 0.0000 35 H4 -1.8990 5.7925 5.7811 H 1 0.0000 36 H5 -3.3950 7.6140 5.3999 H 1 0.0000 37 H6 -3.1241 9.6052 6.6283 H 1 0.0000 38 H7 2.0208 14.0945 4.6229 H 1 0.0000 39 H8 2.6705 12.7001 5.4935 H 1 0.0000 40 H9 -2.3319 9.0478 4.0297 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_18 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -528.956882 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5983 3.9927 8.4758 P.3 1 0.0000 4 O2 -1.3605 5.1103 9.6399 O.3 1 0.0000 5 C1 -1.6465 6.3525 9.0188 C.3 1 0.0000 6 C2 -3.1590 6.5062 8.8592 C.3 1 0.0000 7 C3 -3.4719 7.3277 7.6279 C.3 1 0.0000 8 C4 -4.7788 7.9788 8.0072 C.3 1 0.0000 9 C5 -4.5782 8.2495 9.4893 C.3 1 0.0000 10 O3 -3.7051 7.2153 9.9818 O.3 1 0.0000 11 N1 -3.9663 9.5666 9.6871 N.ar 1 0.0000 12 C6 -4.5936 10.7382 9.3529 C.ar 1 0.0000 13 C7 -3.7020 11.7386 9.6893 C.ar 1 0.0000 14 N2 -2.6153 11.0785 10.1987 N.ar 1 0.0000 15 C8 -2.8885 9.7403 10.1494 C.ar 1 0.0000 16 C9 -4.0306 13.0590 9.4715 C.ar 1 0.0000 17 N3 -5.2388 13.3212 8.9350 N.ar 1 0.0000 18 C10 -6.0432 12.2795 8.6363 C.ar 1 0.0000 19 N4 -5.7999 10.9759 8.8110 N.ar 1 0.0000 20 N5 -3.1878 14.1896 9.7721 N.3 1 0.0000 21 O4 -4.9834 9.1970 7.2806 O.3 1 0.0000 22 O5 -2.4645 8.2959 7.3866 O.3 1 0.0000 23 P3 -2.5425 8.5977 5.7856 P.3 1 0.0000 24 O6 -1.2023 9.0929 5.3006 O.2 1 0.0000 25 O7 -3.5934 9.6520 5.5252 O.2 1 0.0000 26 O8 -2.9093 7.3301 5.0517 O.2 1 0.0000 27 O9 -2.4080 4.5992 7.3540 O.2 1 0.0000 28 O10 -2.3441 2.8152 9.0553 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.2621 7.1636 9.6369 H 1 0.0000 33 H2 -1.1720 6.3864 8.0389 H 1 0.0000 34 H3 -3.6198 5.5223 8.7784 H 1 0.0000 35 H4 -3.5847 6.6948 6.7475 H 1 0.0000 36 H5 -5.6188 7.3079 7.8371 H 1 0.0000 37 H6 -5.5358 8.2114 10.0106 H 1 0.0000 38 H7 -3.5167 15.1353 9.5768 H 1 0.0000 39 H8 -2.2653 14.0429 10.1809 H 1 0.0000 40 H9 -5.8382 9.5339 7.5918 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_19 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -528.291762 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.0853 2.3382 6.7761 P.3 1 0.0000 4 O2 -0.8869 2.6111 5.4951 O.3 1 0.0000 5 C1 -1.2459 3.9794 5.5930 C.3 1 0.0000 6 C2 -2.4824 4.2445 4.7340 C.3 1 0.0000 7 C3 -2.5592 3.2379 3.6072 C.3 1 0.0000 8 C4 -3.2777 4.0192 2.5352 C.3 1 0.0000 9 C5 -2.7088 5.4154 2.7271 C.3 1 0.0000 10 O3 -2.3936 5.5423 4.1267 O.3 1 0.0000 11 N1 -1.4991 5.5869 1.9173 N.ar 1 0.0000 12 C6 -0.7640 6.7433 1.9104 C.ar 1 0.0000 13 C7 0.2791 6.5077 1.0356 C.ar 1 0.0000 14 N2 0.0793 5.2266 0.5938 N.ar 1 0.0000 15 C8 -1.0483 4.7538 1.2043 C.ar 1 0.0000 16 C9 1.2142 7.4907 0.7945 C.ar 1 0.0000 17 N3 1.0700 8.6623 1.4448 N.ar 1 0.0000 18 C10 0.0185 8.8030 2.2790 C.ar 1 0.0000 19 N4 -0.9312 7.9053 2.5640 N.ar 1 0.0000 20 N5 2.3406 7.3708 -0.0976 N.3 1 0.0000 21 O4 -2.9754 3.5108 1.2299 O.3 1 0.0000 22 O5 -1.2654 2.8457 3.1796 O.3 1 0.0000 23 P3 -1.4622 1.3545 2.5488 P.3 1 0.0000 24 O6 -1.5852 0.3474 3.6656 O.2 1 0.0000 25 O7 -0.2662 1.0117 1.6910 O.2 1 0.0000 26 O8 -2.7124 1.3268 1.7026 O.2 1 0.0000 27 O9 1.5276 2.3663 6.3280 O.2 1 0.0000 28 O10 -0.2317 0.9862 7.3678 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.4665 4.2227 6.6321 H 1 0.0000 33 H2 -0.4203 4.5975 5.2426 H 1 0.0000 34 H3 -3.3772 4.1815 5.3524 H 1 0.0000 35 H4 -3.1265 2.3550 3.9025 H 1 0.0000 36 H5 -4.3549 4.0055 2.6909 H 1 0.0000 37 H6 -3.4480 6.1645 2.4398 H 1 0.0000 38 H7 2.9840 8.1540 -0.2126 H 1 0.0000 39 H8 2.4938 6.5031 -0.6109 H 1 0.0000 40 H9 -3.4784 4.0725 0.6195 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_20 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -528.281988 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3753 4.4008 8.4921 P.3 1 0.0000 4 O2 -2.4432 4.7232 7.3020 O.3 1 0.0000 5 C1 -1.7216 4.5214 6.0981 C.3 1 0.0000 6 C2 -1.8033 5.7823 5.2377 C.3 1 0.0000 7 C3 -0.5247 5.9574 4.4480 C.3 1 0.0000 8 C4 -0.4522 7.4564 4.2944 C.3 1 0.0000 9 C5 -0.9958 7.9373 5.6297 C.3 1 0.0000 10 O3 -1.9386 6.9425 6.0723 O.3 1 0.0000 11 N1 0.0924 8.0730 6.6022 N.ar 1 0.0000 12 C6 0.3825 9.2521 7.2372 C.ar 1 0.0000 13 C7 1.4558 8.9693 8.0600 C.ar 1 0.0000 14 N2 1.7160 7.6414 7.8476 N.ar 1 0.0000 15 C8 0.8120 7.1888 6.9279 C.ar 1 0.0000 16 C9 2.0040 9.9598 8.8457 C.ar 1 0.0000 17 N3 1.4499 11.1865 8.7804 N.ar 1 0.0000 18 C10 0.4050 11.3704 7.9463 C.ar 1 0.0000 19 N4 -0.1813 10.4687 7.1511 N.ar 1 0.0000 20 N5 3.1247 9.7937 9.7375 N.3 1 0.0000 21 O4 0.8979 7.8943 4.0960 O.3 1 0.0000 22 O5 0.5932 5.4577 5.1628 O.3 1 0.0000 23 P3 1.5909 4.8560 4.0213 P.3 1 0.0000 24 O6 2.6259 3.9720 4.6722 O.2 1 0.0000 25 O7 2.2794 5.9958 3.3067 O.2 1 0.0000 26 O8 0.7900 4.0499 3.0270 O.2 1 0.0000 27 O9 -2.0707 3.6478 9.6017 O.2 1 0.0000 28 O10 -0.8209 5.6963 9.0335 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.6788 4.3082 6.3322 H 1 0.0000 33 H2 -2.1509 3.6811 5.5539 H 1 0.0000 34 H3 -2.6532 5.7079 4.5602 H 1 0.0000 35 H4 -0.5865 5.4617 3.4790 H 1 0.0000 36 H5 -1.0715 7.7996 3.4677 H 1 0.0000 37 H6 -1.4957 8.8992 5.5068 H 1 0.0000 38 H7 3.4626 10.5867 10.2829 H 1 0.0000 39 H8 3.5768 8.8838 9.8234 H 1 0.0000 40 H9 0.8385 8.8587 4.0097 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_21 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -526.988345 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.6839 2.1288 7.1811 P.3 1 0.0000 4 O2 -1.6223 2.5130 5.9033 O.3 1 0.0000 5 C1 -2.2179 1.2892 5.5054 C.3 1 0.0000 6 C2 -2.5500 1.3453 4.0142 C.3 1 0.0000 7 C3 -2.3010 2.7377 3.4774 C.3 1 0.0000 8 C4 -3.3010 2.8246 2.3512 C.3 1 0.0000 9 C5 -4.4846 2.0596 2.9202 C.3 1 0.0000 10 O3 -3.9422 1.0626 3.8068 O.3 1 0.0000 11 N1 -5.3690 2.9668 3.6574 N.ar 1 0.0000 12 C6 -6.0495 2.5913 4.7859 C.ar 1 0.0000 13 C7 -6.7596 3.7112 5.1737 C.ar 1 0.0000 14 N2 -6.4413 4.6640 4.2426 N.ar 1 0.0000 15 C8 -5.5744 4.0940 3.3529 C.ar 1 0.0000 16 C9 -7.5651 3.6661 6.2909 C.ar 1 0.0000 17 N3 -7.6184 2.5065 6.9755 N.ar 1 0.0000 18 C10 -6.8919 1.4639 6.5208 C.ar 1 0.0000 19 N4 -6.0929 1.4234 5.4489 N.ar 1 0.0000 20 N5 -8.3581 4.7605 6.7931 N.3 1 0.0000 21 O4 -3.6501 4.1856 2.0693 O.3 1 0.0000 22 O5 -2.5517 3.7222 4.4665 O.3 1 0.0000 23 P3 -1.8392 5.0775 3.9046 P.3 1 0.0000 24 O6 -0.8359 5.5753 4.9156 O.2 1 0.0000 25 O7 -2.8911 6.1379 3.6747 O.2 1 0.0000 26 O8 -1.1377 4.7747 2.6023 O.2 1 0.0000 27 O9 0.5006 1.3184 6.7097 O.2 1 0.0000 28 O10 -1.4878 1.3178 8.1683 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.5232 0.4706 5.6922 H 1 0.0000 33 H2 -3.1316 1.1275 6.0758 H 1 0.0000 34 H3 -1.9375 0.6227 3.4761 H 1 0.0000 35 H4 -1.2799 2.8442 3.1106 H 1 0.0000 36 H5 -2.9209 2.3515 1.4476 H 1 0.0000 37 H6 -5.0440 1.5809 2.1151 H 1 0.0000 38 H7 -8.9255 4.6347 7.6315 H 1 0.0000 39 H8 -8.3497 5.6590 6.3110 H 1 0.0000 40 H9 -4.2891 4.1348 1.3412 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_22 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -526.915547 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8062 4.6018 7.1926 P.3 1 0.0000 4 O2 1.1723 5.7704 8.2701 O.3 1 0.0000 5 C1 1.9992 6.6772 7.5599 C.3 1 0.0000 6 C2 2.8531 7.4703 8.5493 C.3 1 0.0000 7 C3 3.8457 8.3351 7.8040 C.3 1 0.0000 8 C4 4.9871 8.4229 8.7865 C.3 1 0.0000 9 C5 4.9822 7.0330 9.4012 C.3 1 0.0000 10 O3 3.6169 6.5750 9.3716 O.3 1 0.0000 11 N1 5.8368 6.1306 8.6243 N.ar 1 0.0000 12 C6 6.1632 4.8674 9.0433 C.ar 1 0.0000 13 C7 6.9701 4.3497 8.0485 C.ar 1 0.0000 14 N2 7.0566 5.3493 7.1160 N.ar 1 0.0000 15 C8 6.3174 6.4031 7.5753 C.ar 1 0.0000 16 C9 7.4818 3.0757 8.1668 C.ar 1 0.0000 17 N3 7.1574 2.3729 9.2700 N.ar 1 0.0000 18 C10 6.3646 2.9610 10.1903 C.ar 1 0.0000 19 N4 5.8325 4.1876 10.1542 N.ar 1 0.0000 20 N5 8.3376 2.4271 7.2047 N.3 1 0.0000 21 O4 6.2274 8.6910 8.1204 O.3 1 0.0000 22 O5 4.2541 7.7214 6.5928 O.3 1 0.0000 23 P3 4.8195 8.9415 5.6698 P.3 1 0.0000 24 O6 6.1862 9.3520 6.1596 O.2 1 0.0000 25 O7 3.8764 10.1186 5.7631 O.2 1 0.0000 26 O8 4.9127 8.4846 4.2336 O.2 1 0.0000 27 O9 2.0776 3.9363 6.7209 O.2 1 0.0000 28 O10 0.0906 5.2134 6.0126 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.6485 6.1218 6.8835 H 1 0.0000 33 H2 1.3772 7.3625 6.9854 H 1 0.0000 34 H3 2.2095 8.0918 9.1711 H 1 0.0000 35 H4 3.4303 9.3199 7.5892 H 1 0.0000 36 H5 4.8042 9.1891 9.5377 H 1 0.0000 37 H6 5.3406 7.0768 10.4307 H 1 0.0000 38 H7 8.6685 1.4776 7.3770 H 1 0.0000 39 H8 8.6095 2.9170 6.3528 H 1 0.0000 40 H9 6.8893 8.7278 8.8286 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_23 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -526.621932 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6670 3.7872 8.4400 P.3 1 0.0000 4 O2 -2.3568 2.3869 8.9134 O.3 1 0.0000 5 C1 -3.6711 2.7419 9.3100 C.3 1 0.0000 6 C2 -4.5490 2.9117 8.0701 C.3 1 0.0000 7 C3 -6.0089 2.7757 8.4433 C.3 1 0.0000 8 C4 -6.6108 2.2364 7.1694 C.3 1 0.0000 9 C5 -5.5125 1.3137 6.6671 C.3 1 0.0000 10 O3 -4.2652 1.8757 7.1176 O.3 1 0.0000 11 N1 -5.6897 -0.0335 7.2168 N.ar 1 0.0000 12 C6 -4.8425 -1.0723 6.9327 C.ar 1 0.0000 13 C7 -5.3431 -2.1536 7.6321 C.ar 1 0.0000 14 N2 -6.4490 -1.6677 8.2779 N.ar 1 0.0000 15 C8 -6.5678 -0.3464 7.9493 C.ar 1 0.0000 16 C9 -4.7139 -3.3772 7.5558 C.ar 1 0.0000 17 N3 -3.6079 -3.4636 6.7907 N.ar 1 0.0000 18 C10 -3.1934 -2.3552 6.1418 C.ar 1 0.0000 19 N4 -3.7459 -1.1372 6.1589 N.ar 1 0.0000 20 N5 -5.1398 -4.5784 8.2300 N.3 1 0.0000 21 O4 -7.8185 1.5107 7.4311 O.3 1 0.0000 22 O5 -6.1818 1.8687 9.5193 O.3 1 0.0000 23 P3 -6.4607 2.8078 10.8235 P.3 1 0.0000 24 O6 -6.7033 1.9348 12.0300 O.2 1 0.0000 25 O7 -7.6777 3.6673 10.5708 O.2 1 0.0000 26 O8 -5.2629 3.6928 11.0719 O.2 1 0.0000 27 O9 -1.6067 4.7394 9.6112 O.2 1 0.0000 28 O10 -2.4886 4.4023 7.3331 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -4.0834 1.9558 9.9422 H 1 0.0000 33 H2 -3.6423 3.6779 9.8664 H 1 0.0000 34 H3 -4.3671 3.8891 7.6247 H 1 0.0000 35 H4 -6.4414 3.7404 8.7092 H 1 0.0000 36 H5 -6.8129 3.0355 6.4584 H 1 0.0000 37 H6 -5.5308 1.2671 5.5773 H 1 0.0000 38 H7 -4.6087 -5.4417 8.1151 H 1 0.0000 39 H8 -5.9699 -4.5632 8.8220 H 1 0.0000 40 H9 -8.1231 1.2089 6.5609 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_24 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -526.130382 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.4500 2.1413 7.0382 P.3 1 0.0000 4 O2 0.9542 1.5599 6.4459 O.3 1 0.0000 5 C1 1.3190 2.4633 5.4156 C.3 1 0.0000 6 C2 2.4904 1.8849 4.6218 C.3 1 0.0000 7 C3 3.1083 0.7271 5.3745 C.3 1 0.0000 8 C4 4.5435 0.7813 4.9129 C.3 1 0.0000 9 C5 4.7843 2.2781 4.8051 C.3 1 0.0000 10 O3 3.5183 2.8748 4.4651 O.3 1 0.0000 11 N1 5.2679 2.8083 6.0831 N.ar 1 0.0000 12 C6 5.4727 4.1447 6.3066 C.ar 1 0.0000 13 C7 5.9220 4.2323 7.6102 C.ar 1 0.0000 14 N2 5.9462 2.9377 8.0570 N.ar 1 0.0000 15 C8 5.5219 2.1418 7.0302 C.ar 1 0.0000 16 C9 6.2303 5.4605 8.1537 C.ar 1 0.0000 17 N3 6.0681 6.5469 7.3730 N.ar 1 0.0000 18 C10 5.6261 6.3648 6.1109 C.ar 1 0.0000 19 N4 5.3100 5.2132 5.5083 N.ar 1 0.0000 20 N5 6.7126 5.6829 9.4941 N.3 1 0.0000 21 O4 5.4221 0.1826 5.8738 O.3 1 0.0000 22 O5 3.0103 0.9150 6.7765 O.3 1 0.0000 23 P3 3.0004 -0.5899 7.4054 P.3 1 0.0000 24 O6 1.6215 -1.1858 7.2640 O.2 1 0.0000 25 O7 3.3729 -0.5238 8.8685 O.2 1 0.0000 26 O8 4.0008 -1.4493 6.6703 O.2 1 0.0000 27 O9 -1.0875 1.1031 7.9313 O.2 1 0.0000 28 O10 -1.3821 2.4628 5.8952 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 0.4695 2.6161 4.7503 H 1 0.0000 33 H2 1.6123 3.4160 5.8548 H 1 0.0000 34 H3 2.1407 1.5512 3.6454 H 1 0.0000 35 H4 2.6391 -0.2184 5.1018 H 1 0.0000 36 H5 4.6679 0.2896 3.9498 H 1 0.0000 37 H6 5.5179 2.4849 4.0246 H 1 0.0000 38 H7 6.9143 6.6313 9.8113 H 1 0.0000 39 H8 6.8498 4.8927 10.1238 H 1 0.0000 40 H9 6.3087 0.2668 5.4894 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_25 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -525.535002 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.0277 2.2764 6.8237 P.3 1 0.0000 4 O2 1.5423 2.0549 6.4405 O.3 1 0.0000 5 C1 1.9212 3.2352 5.7522 C.3 1 0.0000 6 C2 2.9557 3.9979 6.5799 C.3 1 0.0000 7 C3 2.8577 5.4810 6.2974 C.3 1 0.0000 8 C4 4.2737 5.9419 6.5390 C.3 1 0.0000 9 C5 5.0823 4.7709 6.0054 C.3 1 0.0000 10 O3 4.2820 3.5911 6.2102 O.3 1 0.0000 11 N1 5.3602 4.9537 4.5778 N.ar 1 0.0000 12 C6 6.5107 4.5113 3.9793 C.ar 1 0.0000 13 C7 6.3924 4.8703 2.6504 C.ar 1 0.0000 14 N2 5.1774 5.4972 2.5668 N.ar 1 0.0000 15 C8 4.6264 5.4915 3.8175 C.ar 1 0.0000 16 C9 7.4015 4.5707 1.7612 C.ar 1 0.0000 17 N3 8.4801 3.9183 2.2379 N.ar 1 0.0000 18 C10 8.5094 3.6099 3.5514 C.ar 1 0.0000 19 N4 7.5792 3.8668 4.4776 N.ar 1 0.0000 20 N5 7.4005 4.8961 0.3566 N.3 1 0.0000 21 O4 4.5605 7.1439 5.8131 O.3 1 0.0000 22 O5 2.4578 5.7238 4.9590 O.3 1 0.0000 23 P3 1.6362 7.1319 5.0117 P.3 1 0.0000 24 O6 0.2989 6.9103 5.6742 O.2 1 0.0000 25 O7 1.4232 7.6403 3.6046 O.2 1 0.0000 26 O8 2.4287 8.1479 5.7988 O.2 1 0.0000 27 O9 -0.5817 1.0079 7.4287 O.2 1 0.0000 28 O10 -0.8051 2.6204 5.5763 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.3524 2.9693 4.7873 H 1 0.0000 33 H2 1.0445 3.8629 5.5976 H 1 0.0000 34 H3 2.7880 3.8078 7.6394 H 1 0.0000 35 H4 2.1600 5.9687 6.9784 H 1 0.0000 36 H5 4.4617 6.1030 7.5989 H 1 0.0000 37 H6 6.0232 4.6851 6.5509 H 1 0.0000 38 H7 8.1943 4.6323 -0.2273 H 1 0.0000 39 H8 6.6059 5.3877 -0.0518 H 1 0.0000 40 H9 5.4817 7.3550 6.0319 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_26 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -524.891927 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.7155 4.7327 7.3002 P.3 1 0.0000 4 O2 0.6586 5.9899 8.3379 O.3 1 0.0000 5 C1 -0.6776 6.4595 8.2713 C.3 1 0.0000 6 C2 -0.7622 7.8478 8.9058 C.3 1 0.0000 7 C3 -2.1667 8.3950 8.7759 C.3 1 0.0000 8 C4 -1.9221 9.8829 8.7308 C.3 1 0.0000 9 C5 -0.6302 9.9666 7.9346 C.3 1 0.0000 10 O3 0.1050 8.7604 8.2157 O.3 1 0.0000 11 N1 -0.9218 10.0603 6.5012 N.ar 1 0.0000 12 C6 0.0218 10.4045 5.5691 C.ar 1 0.0000 13 C7 -0.6380 10.3804 4.3554 C.ar 1 0.0000 14 N2 -1.9229 10.0214 4.6656 N.ar 1 0.0000 15 C8 -1.9845 9.8486 6.0200 C.ar 1 0.0000 16 C9 0.0380 10.6899 3.1952 C.ar 1 0.0000 17 N3 1.3450 11.0016 3.2986 N.ar 1 0.0000 18 C10 1.9051 11.0015 4.5264 C.ar 1 0.0000 19 N4 1.3219 10.7188 5.6965 N.ar 1 0.0000 20 N5 -0.5371 10.7070 1.8731 N.3 1 0.0000 21 O4 -2.9894 10.5654 8.0607 O.3 1 0.0000 22 O5 -2.7880 7.9383 7.5860 O.3 1 0.0000 23 P3 -3.7896 6.7428 8.0635 P.3 1 0.0000 24 O6 -4.2589 5.9672 6.8575 O.2 1 0.0000 25 O7 -4.9821 7.3419 8.7725 O.2 1 0.0000 26 O8 -3.0566 5.8184 9.0060 O.2 1 0.0000 27 O9 2.1499 4.2960 7.1171 O.2 1 0.0000 28 O10 0.1439 5.1549 5.9684 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.9899 6.5170 7.2288 H 1 0.0000 33 H2 -1.3310 5.7734 8.8089 H 1 0.0000 34 H3 -0.4810 7.7870 9.9566 H 1 0.0000 35 H4 -2.7802 8.1194 9.6339 H 1 0.0000 36 H5 -1.7984 10.2938 9.7311 H 1 0.0000 37 H6 -0.0533 10.8385 8.2461 H 1 0.0000 38 H7 0.0428 10.9480 1.0692 H 1 0.0000 39 H8 -1.5218 10.4764 1.7429 H 1 0.0000 40 H9 -2.7409 11.5029 8.0839 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_27 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -524.590564 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.6608 2.1280 7.1662 P.3 1 0.0000 4 O2 -1.4863 2.5095 5.8120 O.3 1 0.0000 5 C1 -1.8609 1.2634 5.2483 C.3 1 0.0000 6 C2 -2.5171 1.4964 3.8874 C.3 1 0.0000 7 C3 -1.8968 2.6982 3.2092 C.3 1 0.0000 8 C4 -3.0388 3.2081 2.3655 C.3 1 0.0000 9 C5 -4.2363 2.9478 3.2645 C.3 1 0.0000 10 O3 -3.9128 1.7881 4.0549 O.3 1 0.0000 11 N1 -4.4795 4.1025 4.1340 N.ar 1 0.0000 12 C6 -5.1549 4.0118 5.3228 C.ar 1 0.0000 13 C7 -5.1721 5.2960 5.8320 C.ar 1 0.0000 14 N2 -4.5024 6.0471 4.9026 N.ar 1 0.0000 15 C8 -4.1188 5.2065 3.8957 C.ar 1 0.0000 16 C9 -5.7906 5.5538 7.0360 C.ar 1 0.0000 17 N3 -6.3572 4.5153 7.6815 N.ar 1 0.0000 18 C10 -6.2931 3.2959 7.1068 C.ar 1 0.0000 19 N4 -5.7188 2.9631 5.9455 N.ar 1 0.0000 20 N5 -5.8821 6.8466 7.6678 N.3 1 0.0000 21 O4 -2.8947 4.6061 2.0853 O.3 1 0.0000 22 O5 -1.4841 3.6675 4.1581 O.3 1 0.0000 23 P3 -0.4114 4.6060 3.3651 P.3 1 0.0000 24 O6 0.9756 4.3481 3.9001 O.2 1 0.0000 25 O7 -0.7688 6.0597 3.5720 O.2 1 0.0000 26 O8 -0.4533 4.2829 1.8907 O.2 1 0.0000 27 O9 0.5358 1.2803 6.8039 O.2 1 0.0000 28 O10 -1.5599 1.3561 8.1014 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.9748 0.6417 5.1226 H 1 0.0000 33 H2 -2.5654 0.7621 5.9109 H 1 0.0000 34 H3 -2.3922 0.6109 3.2652 H 1 0.0000 35 H4 -1.0457 2.4094 2.5923 H 1 0.0000 36 H5 -3.1174 2.6555 1.4310 H 1 0.0000 37 H6 -5.1239 2.7541 2.6604 H 1 0.0000 38 H7 -6.3604 6.9423 8.5637 H 1 0.0000 39 H8 -5.4672 7.6631 7.2195 H 1 0.0000 40 H9 -3.6677 4.8344 1.5454 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_28 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -524.259501 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3261 4.4668 8.4865 P.3 1 0.0000 4 O2 -2.3401 4.8887 7.2804 O.3 1 0.0000 5 C1 -1.6567 5.9055 6.5665 C.3 1 0.0000 6 C2 -0.6831 5.2664 5.5762 C.3 1 0.0000 7 C3 -0.1103 6.3210 4.6550 C.3 1 0.0000 8 C4 0.1654 5.5283 3.4015 C.3 1 0.0000 9 C5 -1.0079 4.5627 3.3741 C.3 1 0.0000 10 O3 -1.3726 4.3195 4.7461 O.3 1 0.0000 11 N1 -2.1352 5.1532 2.6468 N.ar 1 0.0000 12 C6 -3.1457 4.4048 2.1023 C.ar 1 0.0000 13 C7 -3.9992 5.3174 1.5128 C.ar 1 0.0000 14 N2 -3.4258 6.5372 1.7569 N.ar 1 0.0000 15 C8 -2.2782 6.3161 2.4653 C.ar 1 0.0000 16 C9 -5.1330 4.8825 0.8614 C.ar 1 0.0000 17 N3 -5.3676 3.5557 0.8354 N.ar 1 0.0000 18 C10 -4.4771 2.7390 1.4365 C.ar 1 0.0000 19 N4 -3.3561 3.0778 2.0828 N.ar 1 0.0000 20 N5 -6.0952 5.7311 0.2035 N.3 1 0.0000 21 O4 0.1700 6.3718 2.2429 O.3 1 0.0000 22 O5 -1.0479 7.3569 4.4141 O.3 1 0.0000 23 P3 -0.5107 8.6255 5.2874 P.3 1 0.0000 24 O6 0.8919 8.9762 4.8558 O.2 1 0.0000 25 O7 -0.5099 8.2597 6.7536 O.2 1 0.0000 26 O8 -1.4197 9.8105 5.0654 O.2 1 0.0000 27 O9 -2.0979 3.7364 9.5601 O.2 1 0.0000 28 O10 -0.6998 5.7086 9.0732 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.3789 6.5150 6.0237 H 1 0.0000 33 H2 -1.1051 6.5324 7.2659 H 1 0.0000 34 H3 0.1197 4.7710 6.1212 H 1 0.0000 35 H4 0.8055 6.7488 5.0635 H 1 0.0000 36 H5 1.1135 4.9979 3.4695 H 1 0.0000 37 H6 -0.7140 3.6286 2.8931 H 1 0.0000 38 H7 -6.9085 5.3186 -0.2537 H 1 0.0000 39 H8 -5.9628 6.7421 0.1976 H 1 0.0000 40 H9 0.3531 5.7759 1.4997 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_29 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -522.202528 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3592 4.4231 8.4905 P.3 1 0.0000 4 O2 -0.7777 5.9066 8.8396 O.3 1 0.0000 5 C1 -1.8892 6.6249 9.3488 C.3 1 0.0000 6 C2 -2.1131 6.2466 10.8129 C.3 1 0.0000 7 C3 -2.8044 7.3771 11.5429 C.3 1 0.0000 8 C4 -2.2957 7.1999 12.9521 C.3 1 0.0000 9 C5 -0.8613 6.7562 12.7165 C.3 1 0.0000 10 O3 -0.8527 6.0380 11.4680 O.3 1 0.0000 11 N1 0.0246 7.9213 12.6375 N.ar 1 0.0000 12 C6 1.3857 7.8335 12.7690 C.ar 1 0.0000 13 C7 1.8497 9.1280 12.6352 C.ar 1 0.0000 14 N2 0.7238 9.8814 12.4331 N.ar 1 0.0000 15 C8 -0.3467 9.0321 12.4534 C.ar 1 0.0000 16 C9 3.1995 9.3908 12.7240 C.ar 1 0.0000 17 N3 4.0260 8.3473 12.9341 N.ar 1 0.0000 18 C10 3.4826 7.1179 13.0544 C.ar 1 0.0000 19 N4 2.1904 6.7794 12.9855 N.ar 1 0.0000 20 N5 3.8056 10.6939 12.6088 N.3 1 0.0000 21 O4 -2.3442 8.4325 13.6815 O.3 1 0.0000 22 O5 -2.4274 8.6372 11.0134 O.3 1 0.0000 23 P3 -3.6543 9.0665 10.0282 P.3 1 0.0000 24 O6 -4.9700 8.8038 10.7185 O.2 1 0.0000 25 O7 -3.5823 8.2549 8.7556 O.2 1 0.0000 26 O8 -3.5421 10.5350 9.6950 O.2 1 0.0000 27 O9 -2.4578 4.5429 7.4607 O.2 1 0.0000 28 O10 -1.9124 3.7926 9.7456 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.6935 7.6945 9.2758 H 1 0.0000 33 H2 -2.7778 6.3779 8.7692 H 1 0.0000 34 H3 -2.7174 5.3419 10.8682 H 1 0.0000 35 H4 -3.8887 7.2742 11.4965 H 1 0.0000 36 H5 -2.8634 6.4391 13.4846 H 1 0.0000 37 H6 -0.5326 6.1036 13.5266 H 1 0.0000 38 H7 4.8179 10.7928 12.6870 H 1 0.0000 39 H8 3.2223 11.5146 12.4475 H 1 0.0000 40 H9 -2.0009 8.2159 14.5626 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_30 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -522.146591 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6270 3.9163 8.4644 P.3 1 0.0000 4 O2 -1.4683 5.1428 9.5281 O.3 1 0.0000 5 C1 -2.6142 5.0573 10.3590 C.3 1 0.0000 6 C2 -2.7562 6.3482 11.1655 C.3 1 0.0000 7 C3 -1.5685 7.2514 10.9159 C.3 1 0.0000 8 C4 -1.4729 8.0123 12.2151 C.3 1 0.0000 9 C5 -1.8525 6.9489 13.2324 C.3 1 0.0000 10 O3 -2.7672 6.0545 12.5707 O.3 1 0.0000 11 N1 -0.6603 6.2195 13.6741 N.ar 1 0.0000 12 C6 -0.6929 4.9090 14.0730 C.ar 1 0.0000 13 C7 0.6110 4.5961 14.4060 C.ar 1 0.0000 14 N2 1.3144 5.7487 14.1759 N.ar 1 0.0000 15 C8 0.4283 6.6865 13.7254 C.ar 1 0.0000 16 C9 0.9244 3.3329 14.8588 C.ar 1 0.0000 17 N3 -0.0776 2.4364 14.9507 N.ar 1 0.0000 18 C10 -1.3207 2.8322 14.6054 C.ar 1 0.0000 19 N4 -1.7083 4.0336 14.1631 N.ar 1 0.0000 20 N5 2.2405 2.8864 15.2429 N.3 1 0.0000 21 O4 -0.1416 8.4931 12.4396 O.3 1 0.0000 22 O5 -0.3924 6.4980 10.6720 O.3 1 0.0000 23 P3 0.5412 7.4599 9.7427 P.3 1 0.0000 24 O6 1.4992 6.6117 8.9431 O.2 1 0.0000 25 O7 1.3222 8.4049 10.6263 O.2 1 0.0000 26 O8 -0.3337 8.2563 8.8045 O.2 1 0.0000 27 O9 -2.5021 4.3574 7.3149 O.2 1 0.0000 28 O10 -2.2608 2.7326 9.1541 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.5003 4.9160 9.7406 H 1 0.0000 33 H2 -2.5075 4.2132 11.0391 H 1 0.0000 34 H3 -3.6775 6.8562 10.8825 H 1 0.0000 35 H4 -1.7502 7.9219 10.0758 H 1 0.0000 36 H5 -2.1702 8.8477 12.2362 H 1 0.0000 37 H6 -2.3368 7.4101 14.0944 H 1 0.0000 38 H7 2.3784 1.9288 15.5664 H 1 0.0000 39 H8 3.0317 3.5273 15.1891 H 1 0.0000 40 H9 -0.1842 8.9617 13.2879 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_31 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -521.885016 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.1997 5.1182 8.0263 P.3 1 0.0000 4 O2 -0.7211 5.7607 6.6205 O.3 1 0.0000 5 C1 0.3779 6.5113 6.1312 C.3 1 0.0000 6 C2 -0.0549 7.3032 4.8973 C.3 1 0.0000 7 C3 1.0934 8.1490 4.3924 C.3 1 0.0000 8 C4 0.3725 9.3124 3.7577 C.3 1 0.0000 9 C5 -0.8058 9.5047 4.6982 C.3 1 0.0000 10 O3 -1.1182 8.2060 5.2372 O.3 1 0.0000 11 N1 -0.4486 10.4293 5.7780 N.ar 1 0.0000 12 C6 -0.1870 11.7577 5.5664 C.ar 1 0.0000 13 C7 0.1045 12.2757 6.8136 C.ar 1 0.0000 14 N2 -0.0093 11.2106 7.6673 N.ar 1 0.0000 15 C8 -0.3555 10.1207 6.9189 C.ar 1 0.0000 16 C9 0.4227 13.6094 6.9508 C.ar 1 0.0000 17 N3 0.4272 14.3677 5.8367 N.ar 1 0.0000 18 C10 0.1317 13.7749 4.6609 C.ar 1 0.0000 19 N4 -0.1820 12.4932 4.4419 N.ar 1 0.0000 20 N5 0.7512 14.2660 8.1917 N.3 1 0.0000 21 O4 1.2019 10.4804 3.7200 O.3 1 0.0000 22 O5 1.9240 8.5770 5.4587 O.3 1 0.0000 23 P3 3.2933 9.1015 4.7443 P.3 1 0.0000 24 O6 3.6327 8.1999 3.5830 O.2 1 0.0000 25 O7 4.4229 9.0770 5.7478 O.2 1 0.0000 26 O8 3.0929 10.5131 4.2473 O.2 1 0.0000 27 O9 -1.1414 5.5127 9.1396 O.2 1 0.0000 28 O10 1.1852 5.6354 8.3315 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 0.7188 7.2002 6.9038 H 1 0.0000 33 H2 1.1891 5.8354 5.8636 H 1 0.0000 34 H3 -0.3828 6.6157 4.1184 H 1 0.0000 35 H4 1.6930 7.6069 3.6609 H 1 0.0000 36 H5 0.0397 9.0693 2.7503 H 1 0.0000 37 H6 -1.6628 9.8992 4.1503 H 1 0.0000 38 H7 0.9733 15.2616 8.1971 H 1 0.0000 39 H8 0.7593 13.7352 9.0623 H 1 0.0000 40 H9 0.6549 11.1628 3.3002 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_32 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -521.075701 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.0968 2.2442 6.8549 P.3 1 0.0000 4 O2 -1.1559 1.0942 7.3205 O.3 1 0.0000 5 C1 -2.3580 1.7938 7.5964 C.3 1 0.0000 6 C2 -3.2301 0.9584 8.5337 C.3 1 0.0000 7 C3 -4.4719 1.7325 8.9176 C.3 1 0.0000 8 C4 -4.7804 1.1753 10.2851 C.3 1 0.0000 9 C5 -3.3900 0.9683 10.8628 C.3 1 0.0000 10 O3 -2.5215 0.6793 9.7507 O.3 1 0.0000 11 N1 -2.9416 2.1801 11.5549 N.ar 1 0.0000 12 C6 -1.8067 2.2245 12.3214 C.ar 1 0.0000 13 C7 -1.7342 3.5216 12.7918 C.ar 1 0.0000 14 N2 -2.8340 4.1444 12.2640 N.ar 1 0.0000 15 C8 -3.5085 3.2206 11.5159 C.ar 1 0.0000 16 C9 -0.6942 3.9022 13.6118 C.ar 1 0.0000 17 N3 0.2315 2.9719 13.9183 N.ar 1 0.0000 18 C10 0.0777 1.7294 13.4145 C.ar 1 0.0000 19 N4 -0.8993 1.2794 12.6194 N.ar 1 0.0000 20 N5 -0.5106 5.2184 14.1710 N.3 1 0.0000 21 O4 -5.5341 2.1085 11.0693 O.3 1 0.0000 22 O5 -4.2119 3.1252 8.9750 O.3 1 0.0000 23 P3 -5.6609 3.8363 8.7402 P.3 1 0.0000 24 O6 -6.2999 4.1302 10.0750 O.2 1 0.0000 25 O7 -6.5522 2.9074 7.9487 O.2 1 0.0000 26 O8 -5.4715 5.1242 7.9753 O.2 1 0.0000 27 O9 -0.4553 2.7268 5.4691 O.2 1 0.0000 28 O10 1.2977 1.6665 6.8417 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.1223 2.7457 8.0718 H 1 0.0000 33 H2 -2.8944 1.9755 6.6660 H 1 0.0000 34 H3 -3.5081 0.0273 8.0411 H 1 0.0000 35 H4 -5.2876 1.5446 8.2192 H 1 0.0000 36 H5 -5.3245 0.2352 10.2155 H 1 0.0000 37 H6 -3.3950 0.1309 11.5620 H 1 0.0000 38 H7 0.2934 5.4093 14.7692 H 1 0.0000 39 H8 -1.1831 5.9570 13.9667 H 1 0.0000 40 H9 -5.6793 1.6625 11.9184 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_33 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -521.025608 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8883 4.4345 7.0764 P.3 1 0.0000 4 O2 2.3019 3.6421 6.8909 O.3 1 0.0000 5 C1 2.9809 4.3409 5.8608 C.3 1 0.0000 6 C2 3.7359 5.5267 6.4615 C.3 1 0.0000 7 C3 4.2833 6.4075 5.3599 C.3 1 0.0000 8 C4 5.5106 6.9977 6.0090 C.3 1 0.0000 9 C5 6.0190 5.8322 6.8414 C.3 1 0.0000 10 O3 4.8624 5.0623 7.2208 O.3 1 0.0000 11 N1 6.9403 5.0084 6.0532 N.ar 1 0.0000 12 C6 8.1958 5.4262 5.6971 C.ar 1 0.0000 13 C7 8.7367 4.3813 4.9730 C.ar 1 0.0000 14 N2 7.7567 3.4244 4.9590 N.ar 1 0.0000 15 C8 6.6910 3.9191 5.6571 C.ar 1 0.0000 16 C9 10.0099 4.4848 4.4562 C.ar 1 0.0000 17 N3 10.6888 5.6246 4.6931 N.ar 1 0.0000 18 C10 10.0791 6.5927 5.4089 C.ar 1 0.0000 19 N4 8.8515 6.5737 5.9397 N.ar 1 0.0000 20 N5 10.6812 3.4713 3.6810 N.3 1 0.0000 21 O4 6.4773 7.3955 5.0287 O.3 1 0.0000 22 O5 4.6225 5.6454 4.2135 O.3 1 0.0000 23 P3 3.4650 5.9913 3.1176 P.3 1 0.0000 24 O6 2.1709 5.3322 3.5268 O.2 1 0.0000 25 O7 3.8875 5.4734 1.7623 O.2 1 0.0000 26 O8 3.2705 7.4870 3.0461 O.2 1 0.0000 27 O9 0.3126 4.7609 5.7185 O.2 1 0.0000 28 O10 1.1263 5.7131 7.8427 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 3.6875 3.6700 5.3727 H 1 0.0000 33 H2 2.2587 4.7021 5.1298 H 1 0.0000 34 H3 3.0657 6.1010 7.1002 H 1 0.0000 35 H4 3.5697 7.1832 5.0815 H 1 0.0000 36 H5 5.2552 7.8504 6.6355 H 1 0.0000 37 H6 6.5316 6.2016 7.7307 H 1 0.0000 38 H7 11.6282 3.6362 3.3394 H 1 0.0000 39 H8 10.2098 2.5905 3.4768 H 1 0.0000 40 H9 7.2184 7.7569 5.5397 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_34 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -520.184202 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.2608 2.1839 6.9352 P.3 1 0.0000 4 O2 -1.2690 1.0920 7.6073 O.3 1 0.0000 5 C1 -1.0157 -0.1172 6.9114 C.3 1 0.0000 6 C2 -1.9672 -1.2032 7.4136 C.3 1 0.0000 7 C3 -2.7700 -0.6894 8.5885 C.3 1 0.0000 8 C4 -3.0345 -1.9545 9.3667 C.3 1 0.0000 9 C5 -1.7376 -2.7224 9.1712 C.3 1 0.0000 10 O3 -1.2208 -2.3359 7.8836 O.3 1 0.0000 11 N1 -0.7797 -2.3789 10.2262 N.ar 1 0.0000 12 C6 0.4613 -2.9519 10.3221 C.ar 1 0.0000 13 C7 1.0472 -2.3707 11.4302 C.ar 1 0.0000 14 N2 0.1049 -1.4961 11.9028 N.ar 1 0.0000 15 C8 -0.9840 -1.5839 11.0816 C.ar 1 0.0000 16 C9 2.3192 -2.7383 11.8121 C.ar 1 0.0000 17 N3 2.9520 -3.6643 11.0649 N.ar 1 0.0000 18 C10 2.3004 -4.1788 10.0010 C.ar 1 0.0000 19 N4 1.0707 -3.8814 9.5670 N.ar 1 0.0000 20 N5 3.0346 -2.2124 12.9480 N.3 1 0.0000 21 O4 -3.2672 -1.6737 10.7526 O.3 1 0.0000 22 O5 -2.0220 0.2401 9.3546 O.3 1 0.0000 23 P3 -3.1017 0.9131 10.3754 P.3 1 0.0000 24 O6 -2.8430 2.3961 10.4761 O.2 1 0.0000 25 O7 -2.9594 0.2831 11.7416 O.2 1 0.0000 26 O8 -4.4998 0.6774 9.8562 O.2 1 0.0000 27 O9 -0.7928 2.5938 5.5821 O.2 1 0.0000 28 O10 1.1084 1.5694 6.7726 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.1735 0.0390 5.8444 H 1 0.0000 33 H2 0.0140 -0.4272 7.0846 H 1 0.0000 34 H3 -2.6358 -1.5043 6.6079 H 1 0.0000 35 H4 -3.6994 -0.2238 8.2601 H 1 0.0000 36 H5 -3.8833 -2.4998 8.9581 H 1 0.0000 37 H6 -1.9306 -3.7960 9.1908 H 1 0.0000 38 H7 3.9769 -2.5444 13.1539 H 1 0.0000 39 H8 2.5989 -1.5082 13.5430 H 1 0.0000 40 H9 -3.4247 -2.5396 11.1607 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_35 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -520.014961 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.5677 2.1294 7.1079 P.3 1 0.0000 4 O2 -1.1203 2.5079 5.6206 O.3 1 0.0000 5 C1 -1.5188 1.2715 5.0524 C.3 1 0.0000 6 C2 -1.9187 1.4867 3.5927 C.3 1 0.0000 7 C3 -2.1088 0.1537 2.9029 C.3 1 0.0000 8 C4 -1.7566 0.4854 1.4740 C.3 1 0.0000 9 C5 -0.6221 1.4811 1.6514 C.3 1 0.0000 10 O3 -0.8722 2.1733 2.8895 O.3 1 0.0000 11 N1 0.6639 0.7806 1.7127 N.ar 1 0.0000 12 C6 1.2142 0.3329 2.8851 C.ar 1 0.0000 13 C7 2.4072 -0.2633 2.5244 C.ar 1 0.0000 14 N2 2.4683 -0.1224 1.1633 N.ar 1 0.0000 15 C8 1.3382 0.5372 0.7685 C.ar 1 0.0000 16 C9 3.2207 -0.8196 3.4875 C.ar 1 0.0000 17 N3 2.8018 -0.7626 4.7671 N.ar 1 0.0000 18 C10 1.6231 -0.1583 5.0257 C.ar 1 0.0000 19 N4 0.7802 0.4072 4.1546 N.ar 1 0.0000 20 N5 4.4876 -1.4621 3.2408 N.3 1 0.0000 21 O4 -1.3183 -0.6789 0.7625 O.3 1 0.0000 22 O5 -1.2356 -0.8289 3.4343 O.3 1 0.0000 23 P3 -2.1768 -1.7616 4.3854 P.3 1 0.0000 24 O6 -1.3714 -2.2555 5.5618 O.2 1 0.0000 25 O7 -2.6800 -2.9426 3.5881 O.2 1 0.0000 26 O8 -3.3512 -0.9520 4.8804 O.2 1 0.0000 27 O9 0.6441 1.2363 6.9821 O.2 1 0.0000 28 O10 -1.6479 1.4068 7.8758 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.6895 0.5661 5.1016 H 1 0.0000 33 H2 -2.3675 0.8735 5.6073 H 1 0.0000 34 H3 -2.8410 2.0650 3.5480 H 1 0.0000 35 H4 -3.1389 -0.1929 2.9876 H 1 0.0000 36 H5 -2.6001 0.9345 0.9529 H 1 0.0000 37 H6 -0.6113 2.1893 0.8216 H 1 0.0000 38 H7 5.0225 -1.8478 4.0191 H 1 0.0000 39 H8 4.8465 -1.5320 2.2889 H 1 0.0000 40 H9 -1.1182 -0.3646 -0.1332 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_36 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -519.567554 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8700 4.4779 7.1046 P.3 1 0.0000 4 O2 1.2654 5.7383 8.0617 O.3 1 0.0000 5 C1 2.5953 5.4781 8.4788 C.3 1 0.0000 6 C2 3.0824 6.6204 9.3704 C.3 1 0.0000 7 C3 4.5947 6.6450 9.4055 C.3 1 0.0000 8 C4 4.8688 7.2289 10.7692 C.3 1 0.0000 9 C5 3.7583 6.6140 11.6050 C.3 1 0.0000 10 O3 2.6386 6.4176 10.7206 O.3 1 0.0000 11 N1 4.1940 5.3311 12.1642 N.ar 1 0.0000 12 C6 3.3184 4.3762 12.6106 C.ar 1 0.0000 13 C7 4.1096 3.3338 13.0537 C.ar 1 0.0000 14 N2 5.3943 3.7545 12.8325 N.ar 1 0.0000 15 C8 5.3273 5.0025 12.2795 C.ar 1 0.0000 16 C9 3.5285 2.1998 13.5783 C.ar 1 0.0000 17 N3 2.1825 2.1547 13.6290 N.ar 1 0.0000 18 C10 1.4914 3.2212 13.1751 C.ar 1 0.0000 19 N4 1.9757 4.3557 12.6578 N.ar 1 0.0000 20 N5 4.2420 1.0511 14.0784 N.3 1 0.0000 21 O4 6.1596 6.8371 11.2530 O.3 1 0.0000 22 O5 5.1327 5.3385 9.2865 O.3 1 0.0000 23 P3 6.5710 5.5391 8.5438 P.3 1 0.0000 24 O6 7.5818 6.0594 9.5358 O.2 1 0.0000 25 O7 6.4172 6.5309 7.4141 O.2 1 0.0000 26 O8 7.0405 4.2152 7.9901 O.2 1 0.0000 27 O9 2.1198 3.7123 6.7392 O.2 1 0.0000 28 O10 0.2080 4.9899 5.8484 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.6232 4.5434 9.0385 H 1 0.0000 33 H2 3.2410 5.3978 7.6052 H 1 0.0000 34 H3 2.7025 7.5681 8.9903 H 1 0.0000 35 H4 4.9992 7.2769 8.6146 H 1 0.0000 36 H5 4.7993 8.3150 10.7554 H 1 0.0000 37 H6 3.4814 7.2890 12.4161 H 1 0.0000 38 H7 3.7255 0.2531 14.4488 H 1 0.0000 39 H8 5.2614 1.0366 14.0596 H 1 0.0000 40 H9 6.2391 7.2575 12.1237 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_37 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -518.881381 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5310 4.1424 8.4909 P.3 1 0.0000 4 O2 -2.4014 4.7820 7.2686 O.3 1 0.0000 5 C1 -3.1253 5.8511 7.8550 C.3 1 0.0000 6 C2 -3.9270 6.5767 6.7745 C.3 1 0.0000 7 C3 -3.5104 6.0921 5.4032 C.3 1 0.0000 8 C4 -3.7725 7.3061 4.5469 C.3 1 0.0000 9 C5 -3.3808 8.4407 5.4793 C.3 1 0.0000 10 O3 -3.6538 7.9855 6.8183 O.3 1 0.0000 11 N1 -1.9564 8.7523 5.3301 N.ar 1 0.0000 12 C6 -1.3869 9.8952 5.8273 C.ar 1 0.0000 13 C7 -0.0508 9.8163 5.4846 C.ar 1 0.0000 14 N2 0.0656 8.6293 4.8112 N.ar 1 0.0000 15 C8 -1.1741 8.0552 4.7754 C.ar 1 0.0000 16 C9 0.8142 10.8291 5.8381 C.ar 1 0.0000 17 N3 0.3070 11.8715 6.5255 N.ar 1 0.0000 18 C10 -1.0112 11.8638 6.8143 C.ar 1 0.0000 19 N4 -1.9153 10.9274 6.5060 N.ar 1 0.0000 20 N5 2.2232 10.8675 5.5349 N.3 1 0.0000 21 O4 -2.9565 7.2978 3.3688 O.3 1 0.0000 22 O5 -2.1394 5.7314 5.3804 O.3 1 0.0000 23 P3 -1.9910 4.7123 4.1155 P.3 1 0.0000 24 O6 -3.1178 3.7093 4.1419 O.2 1 0.0000 25 O7 -0.6686 3.9868 4.2094 O.2 1 0.0000 26 O8 -2.0430 5.4980 2.8272 O.2 1 0.0000 27 O9 -2.3412 3.0678 9.1769 O.2 1 0.0000 28 O10 -1.1890 5.2262 9.4844 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.8059 5.4570 8.6093 H 1 0.0000 33 H2 -2.4300 6.5477 8.3216 H 1 0.0000 34 H3 -4.9908 6.3974 6.9265 H 1 0.0000 35 H4 -4.1141 5.2427 5.0829 H 1 0.0000 36 H5 -4.8213 7.3708 4.2630 H 1 0.0000 37 H6 -3.9728 9.3298 5.2577 H 1 0.0000 38 H7 2.7876 11.6609 5.8392 H 1 0.0000 39 H8 2.6542 10.1011 5.0185 H 1 0.0000 40 H9 -3.1962 8.1080 2.8923 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_38 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -518.479413 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8289 4.5616 7.1628 P.3 1 0.0000 4 O2 2.2094 3.8124 6.7229 O.3 1 0.0000 5 C1 1.8757 3.0891 5.5498 C.3 1 0.0000 6 C2 2.8602 1.9342 5.3658 C.3 1 0.0000 7 C3 2.4592 1.0930 4.1740 C.3 1 0.0000 8 C4 2.9820 -0.2687 4.5593 C.3 1 0.0000 9 C5 2.7292 -0.2915 6.0578 C.3 1 0.0000 10 O3 2.8301 1.0713 6.5128 O.3 1 0.0000 11 N1 1.3924 -0.8226 6.3396 N.ar 1 0.0000 12 C6 1.1491 -2.1536 6.5563 C.ar 1 0.0000 13 C7 -0.2108 -2.2441 6.7830 C.ar 1 0.0000 14 N2 -0.6660 -0.9560 6.6838 N.ar 1 0.0000 15 C8 0.4109 -0.1610 6.4075 C.ar 1 0.0000 16 C9 -0.7897 -3.4694 7.0329 C.ar 1 0.0000 17 N3 0.0174 -4.5484 7.0534 N.ar 1 0.0000 18 C10 1.3336 -4.3644 6.8188 C.ar 1 0.0000 19 N4 1.9713 -3.2163 6.5653 N.ar 1 0.0000 20 N5 -2.1925 -3.6957 7.2773 N.3 1 0.0000 21 O4 2.2571 -1.3113 3.8950 O.3 1 0.0000 22 O5 1.0513 1.0764 4.0073 O.3 1 0.0000 23 P3 0.7521 2.1613 2.8266 P.3 1 0.0000 24 O6 1.2156 3.5274 3.2687 O.2 1 0.0000 25 O7 -0.7323 2.1994 2.5459 O.2 1 0.0000 26 O8 1.4907 1.7575 1.5731 O.2 1 0.0000 27 O9 0.1451 5.1173 5.9358 O.2 1 0.0000 28 O10 1.1507 5.6890 8.1136 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 0.8647 2.6931 5.6437 H 1 0.0000 33 H2 1.9273 3.7522 4.6872 H 1 0.0000 34 H3 3.8650 2.3301 5.2221 H 1 0.0000 35 H4 2.9284 1.4538 3.2585 H 1 0.0000 36 H5 4.0429 -0.3628 4.3350 H 1 0.0000 37 H6 3.4782 -0.9093 6.5553 H 1 0.0000 38 H7 -2.5318 -4.6412 7.4549 H 1 0.0000 39 H8 -2.8433 -2.9107 7.2741 H 1 0.0000 40 H9 2.6633 -2.1358 4.2052 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_39 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -518.133098 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.0405 2.3123 6.7945 P.3 1 0.0000 4 O2 -0.9183 2.6041 5.5075 O.3 1 0.0000 5 C1 -2.1938 2.1108 5.8819 C.3 1 0.0000 6 C2 -3.1642 2.2666 4.7109 C.3 1 0.0000 7 C3 -4.5693 2.4900 5.2253 C.3 1 0.0000 8 C4 -5.4075 1.8985 4.1192 C.3 1 0.0000 9 C5 -4.5688 0.7056 3.6910 C.3 1 0.0000 10 O3 -3.1940 1.0624 3.9299 O.3 1 0.0000 11 N1 -4.9297 -0.4778 4.4771 N.ar 1 0.0000 12 C6 -4.3601 -1.7080 4.2773 C.ar 1 0.0000 13 C7 -4.9585 -2.5419 5.2022 C.ar 1 0.0000 14 N2 -5.8361 -1.7371 5.8791 N.ar 1 0.0000 15 C8 -5.7343 -0.4820 5.3478 C.ar 1 0.0000 16 C9 -4.6064 -3.8728 5.2621 C.ar 1 0.0000 17 N3 -3.6661 -4.3091 4.4009 N.ar 1 0.0000 18 C10 -3.1382 -3.4227 3.5308 C.ar 1 0.0000 19 N4 -3.4259 -2.1225 3.4050 N.ar 1 0.0000 20 N5 -5.1602 -4.8427 6.1740 N.3 1 0.0000 21 O4 -6.6906 1.4832 4.6041 O.3 1 0.0000 22 O5 -4.7813 1.8113 6.4520 O.3 1 0.0000 23 P3 -6.1440 2.4638 7.0666 P.3 1 0.0000 24 O6 -6.1559 2.2867 8.5650 O.2 1 0.0000 25 O7 -7.3457 1.7703 6.4679 O.2 1 0.0000 26 O8 -6.1935 3.9351 6.7307 O.2 1 0.0000 27 O9 1.4834 2.2758 6.3489 O.2 1 0.0000 28 O10 -0.3312 0.9832 7.4061 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.1111 1.0571 6.1473 H 1 0.0000 33 H2 -2.5638 2.6732 6.7382 H 1 0.0000 34 H3 -2.8559 3.1072 4.0903 H 1 0.0000 35 H4 -4.7787 3.5517 5.3575 H 1 0.0000 36 H5 -5.5384 2.6048 3.3015 H 1 0.0000 37 H6 -4.7238 0.4991 2.6310 H 1 0.0000 38 H7 -4.8364 -5.8097 6.1465 H 1 0.0000 39 H8 -5.8732 -4.5608 6.8462 H 1 0.0000 40 H9 -7.1467 1.1217 3.8280 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_40 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -516.716765 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.2136 2.1990 6.9112 P.3 1 0.0000 4 O2 -0.5234 0.8589 7.7882 O.3 1 0.0000 5 C1 -0.0864 -0.2187 6.9769 C.3 1 0.0000 6 C2 -0.4439 -1.5427 7.6523 C.3 1 0.0000 7 C3 -0.1650 -2.6972 6.7153 C.3 1 0.0000 8 C4 -1.1824 -3.7179 7.1614 C.3 1 0.0000 9 C5 -2.3769 -2.8435 7.5056 C.3 1 0.0000 10 O3 -1.8471 -1.5812 7.9533 O.3 1 0.0000 11 N1 -3.2214 -2.6485 6.3235 N.ar 1 0.0000 12 C6 -4.2012 -1.6929 6.2563 C.ar 1 0.0000 13 C7 -4.7591 -1.8297 4.9998 C.ar 1 0.0000 14 N2 -4.0626 -2.8570 4.4204 N.ar 1 0.0000 15 C8 -3.1366 -3.2877 5.3286 C.ar 1 0.0000 16 C9 -5.7938 -1.0073 4.6099 C.ar 1 0.0000 17 N3 -6.2192 -0.0795 5.4899 N.ar 1 0.0000 18 C10 -5.6159 -0.0207 6.6957 C.ar 1 0.0000 19 N4 -4.6137 -0.7801 7.1519 N.ar 1 0.0000 20 N5 -6.4620 -1.0544 3.3331 N.3 1 0.0000 21 O4 -1.4975 -4.6342 6.1055 O.3 1 0.0000 22 O5 -0.3694 -2.3225 5.3632 O.3 1 0.0000 23 P3 0.0500 -3.6360 4.4919 P.3 1 0.0000 24 O6 0.7864 -3.2018 3.2488 O.2 1 0.0000 25 O7 -1.1962 -4.3956 4.0997 O.2 1 0.0000 26 O8 0.9415 -4.5275 5.3228 O.2 1 0.0000 27 O9 -1.3062 2.3931 5.8863 O.2 1 0.0000 28 O10 1.1135 2.0435 6.2089 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.5766 -0.1627 6.0052 H 1 0.0000 33 H2 0.9929 -0.1583 6.8432 H 1 0.0000 34 H3 0.1378 -1.6552 8.5666 H 1 0.0000 35 H4 0.8519 -3.0706 6.8382 H 1 0.0000 36 H5 -0.8325 -4.2709 8.0311 H 1 0.0000 37 H6 -2.9643 -3.3064 8.2998 H 1 0.0000 38 H7 -7.2202 -0.4025 3.1315 H 1 0.0000 39 H8 -6.1749 -1.7377 2.6328 H 1 0.0000 40 H9 -2.1508 -5.2413 6.4872 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_41 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -516.680723 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5549 4.0930 8.4870 P.3 1 0.0000 4 O2 -2.3548 2.9197 9.2896 O.3 1 0.0000 5 C1 -3.6814 3.4034 9.4187 C.3 1 0.0000 6 C2 -4.5471 2.3418 10.0973 C.3 1 0.0000 7 C3 -6.0038 2.7473 10.0462 C.3 1 0.0000 8 C4 -6.5568 2.0924 11.2876 C.3 1 0.0000 9 C5 -5.4047 2.2479 12.2666 C.3 1 0.0000 10 O3 -4.1952 2.2296 11.4846 O.3 1 0.0000 11 N1 -5.5211 3.5168 12.9910 N.ar 1 0.0000 12 C6 -6.4582 3.7354 13.9666 C.ar 1 0.0000 13 C7 -6.2427 5.0306 14.3964 C.ar 1 0.0000 14 N2 -5.1913 5.4770 13.6404 N.ar 1 0.0000 15 C8 -4.8251 4.4586 12.8058 C.ar 1 0.0000 16 C9 -7.0348 5.5712 15.3859 C.ar 1 0.0000 17 N3 -8.0015 4.7905 15.9077 N.ar 1 0.0000 18 C10 -8.1398 3.5382 15.4239 C.ar 1 0.0000 19 N4 -7.4198 2.9417 14.4674 N.ar 1 0.0000 20 N5 -6.9152 6.9073 15.9143 N.3 1 0.0000 21 O4 -7.7296 2.7706 11.7551 O.3 1 0.0000 22 O5 -6.1469 4.1569 10.0995 O.3 1 0.0000 23 P3 -7.6733 4.4463 9.6029 P.3 1 0.0000 24 O6 -8.0328 5.8831 9.8910 O.2 1 0.0000 25 O7 -8.6224 3.5317 10.3420 O.2 1 0.0000 26 O8 -7.7778 4.1863 8.1192 O.2 1 0.0000 27 O9 -1.2565 5.2344 9.4305 O.2 1 0.0000 28 O10 -2.4085 4.5927 7.3466 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.6790 4.3106 10.0226 H 1 0.0000 33 H2 -4.0848 3.6253 8.4315 H 1 0.0000 34 H3 -4.4087 1.3836 9.5978 H 1 0.0000 35 H4 -6.4895 2.3674 9.1472 H 1 0.0000 36 H5 -6.7884 1.0436 11.1117 H 1 0.0000 37 H6 -5.4032 1.4214 12.9786 H 1 0.0000 38 H7 -7.5478 7.2218 16.6503 H 1 0.0000 39 H8 -6.1978 7.5356 15.5534 H 1 0.0000 40 H9 -8.0044 2.2800 12.5455 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_42 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -516.617701 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6357 3.8906 8.4601 P.3 1 0.0000 4 O2 -2.6794 4.0031 7.2116 O.3 1 0.0000 5 C1 -2.1619 5.0396 6.3940 C.3 1 0.0000 6 C2 -0.8861 4.5559 5.7046 C.3 1 0.0000 7 C3 -0.4028 5.5940 4.7159 C.3 1 0.0000 8 C4 0.2986 4.7449 3.6850 C.3 1 0.0000 9 C5 -0.5849 3.5091 3.6398 C.3 1 0.0000 10 O3 -1.1517 3.3603 4.9555 O.3 1 0.0000 11 N1 -1.6484 3.6808 2.6458 N.ar 1 0.0000 12 C6 -1.5155 3.2963 1.3373 C.ar 1 0.0000 13 C7 -2.7165 3.6222 0.7371 C.ar 1 0.0000 14 N2 -3.4679 4.1738 1.7407 N.ar 1 0.0000 15 C8 -2.7083 4.1592 2.8768 C.ar 1 0.0000 16 C9 -2.9112 3.3664 -0.6028 C.ar 1 0.0000 17 N3 -1.9002 2.7887 -1.2813 N.ar 1 0.0000 18 C10 -0.7622 2.5078 -0.6124 C.ar 1 0.0000 19 N4 -0.4920 2.7264 0.6792 N.ar 1 0.0000 20 N5 -4.1116 3.6643 -1.3438 N.3 1 0.0000 21 O4 0.3391 5.4004 2.4112 O.3 1 0.0000 22 O5 -1.4888 6.3052 4.1456 O.3 1 0.0000 23 P3 -1.4194 7.7912 4.8143 P.3 1 0.0000 24 O6 -0.1504 8.4810 4.3781 O.2 1 0.0000 25 O7 -1.4315 7.6639 6.3201 O.2 1 0.0000 26 O8 -2.6139 8.6001 4.3685 O.2 1 0.0000 27 O9 -2.1128 2.8266 9.4203 O.2 1 0.0000 28 O10 -1.5636 5.2181 9.1752 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.9015 5.3103 5.6408 H 1 0.0000 33 H2 -1.9354 5.9091 7.0097 H 1 0.0000 34 H3 -0.1166 4.3655 6.4520 H 1 0.0000 35 H4 0.2850 6.2979 5.1849 H 1 0.0000 36 H5 1.3108 4.4970 3.9993 H 1 0.0000 37 H6 0.0110 2.6309 3.3868 H 1 0.0000 38 H7 -4.1659 3.4371 -2.3369 H 1 0.0000 39 H8 -4.9052 4.0997 -0.8744 H 1 0.0000 40 H9 0.8032 4.7818 1.8257 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_43 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -515.247213 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.2385 4.5714 8.4714 P.3 1 0.0000 4 O2 -2.6565 4.3892 7.6862 O.3 1 0.0000 5 C1 -2.5441 5.2066 6.5330 C.3 1 0.0000 6 C2 -1.6094 4.5389 5.5243 C.3 1 0.0000 7 C3 -1.3823 5.4531 4.3405 C.3 1 0.0000 8 C4 -1.1319 4.4684 3.2254 C.3 1 0.0000 9 C5 -2.0888 3.3416 3.5784 C.3 1 0.0000 10 O3 -2.2091 3.3386 5.0136 O.3 1 0.0000 11 N1 -3.3974 3.5738 2.9602 N.ar 1 0.0000 12 C6 -4.4672 2.7372 3.1423 C.ar 1 0.0000 13 C7 -5.4955 3.2939 2.4063 C.ar 1 0.0000 14 N2 -4.9521 4.4197 1.8465 N.ar 1 0.0000 15 C8 -3.6505 4.4940 2.2568 C.ar 1 0.0000 16 C9 -6.7302 2.6830 2.3721 C.ar 1 0.0000 17 N3 -6.8847 1.5477 3.0816 N.ar 1 0.0000 18 C10 -5.8234 1.0764 3.7692 C.ar 1 0.0000 19 N4 -4.5966 1.6032 3.8512 N.ar 1 0.0000 20 N5 -7.8771 3.1589 1.6393 N.3 1 0.0000 21 O4 -1.4484 5.0368 1.9485 O.3 1 0.0000 22 O5 -2.5266 6.2484 4.0786 O.3 1 0.0000 23 P3 -2.1024 7.7594 4.5226 P.3 1 0.0000 24 O6 -2.1544 7.8758 6.0260 O.2 1 0.0000 25 O7 -3.0629 8.7505 3.9072 O.2 1 0.0000 26 O8 -0.7016 8.0512 4.0406 O.2 1 0.0000 27 O9 -1.4482 4.3387 9.9492 O.2 1 0.0000 28 O10 -0.7190 5.9715 8.2511 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.5286 5.3376 6.0844 H 1 0.0000 33 H2 -2.1410 6.1785 6.8146 H 1 0.0000 34 H3 -0.6593 4.3071 6.0045 H 1 0.0000 35 H4 -0.5197 6.1005 4.4995 H 1 0.0000 36 H5 -0.0988 4.1255 3.2254 H 1 0.0000 37 H6 -1.6880 2.3872 3.2338 H 1 0.0000 38 H7 -8.7543 2.6393 1.6739 H 1 0.0000 39 H8 -7.8108 4.0147 1.0889 H 1 0.0000 40 H9 -1.2564 4.3347 1.3071 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_44 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -515.066331 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.5911 2.1283 7.1223 P.3 1 0.0000 4 O2 0.7411 1.3861 6.5433 O.3 1 0.0000 5 C1 1.5812 2.4376 6.0971 C.3 1 0.0000 6 C2 0.9624 3.0959 4.8639 C.3 1 0.0000 7 C3 2.0466 3.4920 3.8859 C.3 1 0.0000 8 C4 1.4292 4.6834 3.1966 C.3 1 0.0000 9 C5 0.6763 5.3517 4.3352 C.3 1 0.0000 10 O3 0.2790 4.3019 5.2377 O.3 1 0.0000 11 N1 1.5440 6.3114 5.0241 N.ar 1 0.0000 12 C6 1.0592 7.3632 5.7565 C.ar 1 0.0000 13 C7 2.1761 8.0197 6.2363 C.ar 1 0.0000 14 N2 3.2366 7.3019 5.7501 N.ar 1 0.0000 15 C8 2.7287 6.2680 5.0146 C.ar 1 0.0000 16 C9 2.0334 9.1448 7.0190 C.ar 1 0.0000 17 N3 0.7807 9.5587 7.2942 N.ar 1 0.0000 18 C10 -0.2503 8.8558 6.7803 C.ar 1 0.0000 19 N4 -0.1982 7.7618 6.0124 N.ar 1 0.0000 20 N5 3.1160 9.9195 7.5728 N.3 1 0.0000 21 O4 2.4343 5.5521 2.6591 O.3 1 0.0000 22 O5 3.2417 3.8487 4.5603 O.3 1 0.0000 23 P3 4.3612 4.0035 3.3842 P.3 1 0.0000 24 O6 5.6076 3.2471 3.7726 O.2 1 0.0000 25 O7 4.6959 5.4656 3.2007 O.2 1 0.0000 26 O8 3.8137 3.4470 2.0917 O.2 1 0.0000 27 O9 -1.3033 1.2059 8.0834 O.2 1 0.0000 28 O10 -1.5127 2.4708 5.9769 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.6869 3.1781 6.8897 H 1 0.0000 33 H2 2.5612 2.0362 5.8421 H 1 0.0000 34 H3 0.2672 2.4037 4.3903 H 1 0.0000 35 H4 2.2552 2.6887 3.1790 H 1 0.0000 36 H5 0.7527 4.3739 2.4021 H 1 0.0000 37 H6 -0.2042 5.8685 3.9506 H 1 0.0000 38 H7 2.9139 10.7402 8.1439 H 1 0.0000 39 H8 4.0818 9.6453 7.3945 H 1 0.0000 40 H9 1.9424 6.2772 2.2429 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_45 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -514.568417 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.4790 4.2391 8.4953 P.3 1 0.0000 4 O2 -2.3593 3.1741 9.3623 O.3 1 0.0000 5 C1 -3.0744 2.4195 8.3980 C.3 1 0.0000 6 C2 -3.8452 1.2995 9.0969 C.3 1 0.0000 7 C3 -4.6541 0.5154 8.0870 C.3 1 0.0000 8 C4 -5.8167 0.0346 8.9194 C.3 1 0.0000 9 C5 -6.0566 1.2194 9.8407 C.3 1 0.0000 10 O3 -4.7783 1.8533 10.0369 O.3 1 0.0000 11 N1 -6.9994 2.1584 9.2259 N.ar 1 0.0000 12 C6 -8.3508 1.9363 9.1809 C.ar 1 0.0000 13 C7 -8.8800 3.0350 8.5314 C.ar 1 0.0000 14 N2 -7.7973 3.8233 8.2439 N.ar 1 0.0000 15 C8 -6.6870 3.1837 8.7192 C.ar 1 0.0000 16 C9 -10.2380 3.1217 8.3147 C.ar 1 0.0000 17 N3 -11.0076 2.1108 8.7641 N.ar 1 0.0000 18 C10 -10.4026 1.0768 9.3857 C.ar 1 0.0000 19 N4 -9.0979 0.9143 9.6311 N.ar 1 0.0000 20 N5 -10.9090 4.2087 7.6461 N.3 1 0.0000 21 O4 -6.9657 -0.2299 8.1048 O.3 1 0.0000 22 O5 -5.0901 1.3445 7.0227 O.3 1 0.0000 23 P3 -5.5679 0.3142 5.8520 P.3 1 0.0000 24 O6 -6.8617 -0.3464 6.2598 O.2 1 0.0000 25 O7 -4.5055 -0.7412 5.6493 O.2 1 0.0000 26 O8 -5.7725 1.0755 4.5642 O.2 1 0.0000 27 O9 -1.0540 5.3830 9.3856 O.2 1 0.0000 28 O10 -2.3146 4.7713 7.3564 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.7744 3.0706 7.8749 H 1 0.0000 33 H2 -2.3752 1.9885 7.6826 H 1 0.0000 34 H3 -3.1461 0.6391 9.6088 H 1 0.0000 35 H4 -4.0819 -0.3206 7.6842 H 1 0.0000 36 H5 -5.5564 -0.8593 9.4832 H 1 0.0000 37 H6 -6.4558 0.8767 10.7964 H 1 0.0000 38 H7 -11.9225 4.1876 7.5319 H 1 0.0000 39 H8 -10.3704 4.9979 7.2900 H 1 0.0000 40 H9 -7.6491 -0.5290 8.7249 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_46 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -513.596171 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.1827 4.6308 8.4591 P.3 1 0.0000 4 O2 -2.4715 4.7385 7.4651 O.3 1 0.0000 5 C1 -1.9968 4.3037 6.2017 C.3 1 0.0000 6 C2 -2.0771 2.7791 6.1243 C.3 1 0.0000 7 C3 -1.4184 2.2868 4.8543 C.3 1 0.0000 8 C4 -2.1859 1.0190 4.5723 C.3 1 0.0000 9 C5 -3.5920 1.3977 5.0075 C.3 1 0.0000 10 O3 -3.4487 2.3582 6.0712 O.3 1 0.0000 11 N1 -4.3291 1.9885 3.8867 N.ar 1 0.0000 12 C6 -5.1553 1.2606 3.0711 C.ar 1 0.0000 13 C7 -5.6532 2.1660 2.1539 C.ar 1 0.0000 14 N2 -5.0821 3.3617 2.5010 N.ar 1 0.0000 15 C8 -4.2825 3.1343 3.5858 C.ar 1 0.0000 16 C9 -6.5255 1.7470 1.1729 C.ar 1 0.0000 17 N3 -6.8679 0.4437 1.1573 N.ar 1 0.0000 18 C10 -6.3299 -0.3679 2.0918 C.ar 1 0.0000 19 N4 -5.4774 -0.0439 3.0702 N.ar 1 0.0000 20 N5 -7.1073 2.5895 0.1578 N.3 1 0.0000 21 O4 -2.1463 0.6859 3.1791 O.3 1 0.0000 22 O5 -1.5674 3.2246 3.8014 O.3 1 0.0000 23 P3 -0.6955 2.6149 2.5651 P.3 1 0.0000 24 O6 -0.1175 3.7458 1.7506 O.2 1 0.0000 25 O7 -1.5913 1.7699 1.6893 O.2 1 0.0000 26 O8 0.4237 1.7612 3.1114 O.2 1 0.0000 27 O9 -1.6470 4.2519 9.8457 O.2 1 0.0000 28 O10 -0.4764 5.9639 8.5115 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.6108 4.7402 5.4142 H 1 0.0000 33 H2 -0.9626 4.6205 6.0736 H 1 0.0000 34 H3 -1.5855 2.3427 6.9931 H 1 0.0000 35 H4 -0.3590 2.0828 5.0109 H 1 0.0000 36 H5 -1.8012 0.1855 5.1572 H 1 0.0000 37 H6 -4.1236 0.5158 5.3679 H 1 0.0000 38 H7 -7.7467 2.1902 -0.5296 H 1 0.0000 39 H8 -6.8807 3.5833 0.1291 H 1 0.0000 40 H9 -2.6614 -0.1326 3.1024 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_47 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -513.297221 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8397 4.5411 7.1481 P.3 1 0.0000 4 O2 0.0182 5.3357 5.9842 O.3 1 0.0000 5 C1 -0.8395 6.2231 6.6823 C.3 1 0.0000 6 C2 -0.3061 7.6504 6.5582 C.3 1 0.0000 7 C3 0.2147 7.8918 5.1585 C.3 1 0.0000 8 C4 1.2894 8.9235 5.3958 C.3 1 0.0000 9 C5 1.8727 8.4720 6.7246 C.3 1 0.0000 10 O3 0.8001 7.8443 7.4526 O.3 1 0.0000 11 N1 2.9622 7.5169 6.5030 N.ar 1 0.0000 12 C6 3.6969 6.9735 7.5241 C.ar 1 0.0000 13 C7 4.6097 6.1362 6.9119 C.ar 1 0.0000 14 N2 4.3414 6.2493 5.5734 N.ar 1 0.0000 15 C8 3.3042 7.1286 5.4362 C.ar 1 0.0000 16 C9 5.5167 5.4295 7.6713 C.ar 1 0.0000 17 N3 5.4657 5.5845 9.0090 N.ar 1 0.0000 18 C10 4.5415 6.4257 9.5184 C.ar 1 0.0000 19 N4 3.6325 7.1485 8.8547 N.ar 1 0.0000 20 N5 6.5196 4.5324 7.1534 N.3 1 0.0000 21 O4 2.2777 8.8933 4.3584 O.3 1 0.0000 22 O5 0.7534 6.7055 4.5990 O.3 1 0.0000 23 P3 0.9594 7.0399 3.0159 P.3 1 0.0000 24 O6 0.2542 5.9965 2.1849 O.2 1 0.0000 25 O7 2.4349 7.0306 2.6899 O.2 1 0.0000 26 O8 0.3855 8.4027 2.7105 O.2 1 0.0000 27 O9 1.3768 5.5340 8.1518 O.2 1 0.0000 28 O10 1.9877 3.7845 6.5248 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.8405 6.1709 6.2546 H 1 0.0000 33 H2 -0.8783 5.9393 7.7332 H 1 0.0000 34 H3 -1.1013 8.3588 6.7880 H 1 0.0000 35 H4 -0.5684 8.2774 4.5054 H 1 0.0000 36 H5 0.8676 9.9244 5.4678 H 1 0.0000 37 H6 2.2501 9.3317 7.2802 H 1 0.0000 38 H7 7.1497 4.0495 7.7941 H 1 0.0000 39 H8 6.5967 4.3802 6.1481 H 1 0.0000 40 H9 2.9154 9.5834 4.5997 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_48 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -513.173797 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8603 4.4993 7.1190 P.3 1 0.0000 4 O2 1.9485 5.0987 8.1759 O.3 1 0.0000 5 C1 2.7128 6.0287 7.4265 C.3 1 0.0000 6 C2 2.0236 7.3930 7.4525 C.3 1 0.0000 7 C3 2.4043 8.1922 6.2257 C.3 1 0.0000 8 C4 2.3052 9.6105 6.7302 C.3 1 0.0000 9 C5 2.8126 9.4744 8.1564 C.3 1 0.0000 10 O3 2.4626 8.1471 8.5926 O.3 1 0.0000 11 N1 4.2666 9.6550 8.1978 N.ar 1 0.0000 12 C6 4.9817 9.6832 9.3664 C.ar 1 0.0000 13 C7 6.2968 9.8683 8.9855 C.ar 1 0.0000 14 N2 6.2564 9.9336 7.6179 N.ar 1 0.0000 15 C8 4.9511 9.7896 7.2392 C.ar 1 0.0000 16 C9 7.2879 9.9480 9.9396 C.ar 1 0.0000 17 N3 6.9216 9.8309 11.2312 N.ar 1 0.0000 18 C10 5.6129 9.6543 11.5092 C.ar 1 0.0000 19 N4 4.5930 9.5707 10.6477 N.ar 1 0.0000 20 N5 8.6907 10.1454 9.6716 N.3 1 0.0000 21 O4 3.1359 10.4937 5.9662 O.3 1 0.0000 22 O5 3.7225 7.8867 5.8021 O.3 1 0.0000 23 P3 3.8574 8.5573 4.3215 P.3 1 0.0000 24 O6 4.8910 7.8051 3.5201 O.2 1 0.0000 25 O7 4.2819 10.0008 4.4622 O.2 1 0.0000 26 O8 2.5241 8.4919 3.6159 O.2 1 0.0000 27 O9 1.5817 3.7408 6.0299 O.2 1 0.0000 28 O10 0.0766 5.6351 6.5070 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 3.7074 6.1158 7.8634 H 1 0.0000 33 H2 2.7973 5.6835 6.3969 H 1 0.0000 34 H3 0.9434 7.2560 7.4883 H 1 0.0000 35 H4 1.7093 8.0135 5.4050 H 1 0.0000 36 H5 1.2771 9.9671 6.7078 H 1 0.0000 37 H6 2.3355 10.2175 8.7969 H 1 0.0000 38 H7 9.3548 10.1906 10.4446 H 1 0.0000 39 H8 9.0176 10.2376 8.7102 H 1 0.0000 40 H9 3.0036 11.3686 6.3639 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_49 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -511.888496 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.1515 2.3800 6.7505 P.3 1 0.0000 4 O2 1.7637 2.1714 6.6156 O.3 1 0.0000 5 C1 1.9319 1.3463 5.4748 C.3 1 0.0000 6 C2 2.3207 2.2094 4.2744 C.3 1 0.0000 7 C3 2.6959 1.3310 3.1012 C.3 1 0.0000 8 C4 3.6887 2.1959 2.3649 C.3 1 0.0000 9 C5 4.4220 2.8780 3.5080 C.3 1 0.0000 10 O3 3.4771 3.0004 4.5881 O.3 1 0.0000 11 N1 5.5710 2.0707 3.9284 N.ar 1 0.0000 12 C6 6.4705 2.4889 4.8737 C.ar 1 0.0000 13 C7 7.3875 1.4615 4.9849 C.ar 1 0.0000 14 N2 6.9564 0.5132 4.0955 N.ar 1 0.0000 15 C8 5.8255 0.9955 3.4985 C.ar 1 0.0000 16 C9 8.4439 1.5702 5.8631 C.ar 1 0.0000 17 N3 8.5321 2.6972 6.5968 N.ar 1 0.0000 18 C10 7.5914 3.6485 6.4195 C.ar 1 0.0000 19 N4 6.5425 3.6235 5.5899 N.ar 1 0.0000 20 N5 9.4670 0.5748 6.0656 N.3 1 0.0000 21 O4 4.5834 1.4032 1.5743 O.3 1 0.0000 22 O5 3.2904 0.1194 3.5359 O.3 1 0.0000 23 P3 2.0662 -0.9570 3.5904 P.3 1 0.0000 24 O6 1.5336 -1.0431 4.9994 O.2 1 0.0000 25 O7 2.5729 -2.3140 3.1596 O.2 1 0.0000 26 O8 0.9638 -0.5131 2.6590 O.2 1 0.0000 27 O9 -0.4952 1.0693 7.1320 O.2 1 0.0000 28 O10 -0.4060 2.8505 5.4289 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.7184 0.6171 5.6678 H 1 0.0000 33 H2 0.9988 0.8262 5.2618 H 1 0.0000 34 H3 1.4870 2.8567 4.0045 H 1 0.0000 35 H4 1.8280 1.1067 2.4807 H 1 0.0000 36 H5 3.1854 2.9212 1.7282 H 1 0.0000 37 H6 4.7658 3.8656 3.1971 H 1 0.0000 38 H7 10.2131 0.7423 6.7409 H 1 0.0000 39 H8 9.4428 -0.2959 5.5354 H 1 0.0000 40 H9 5.1740 2.0432 1.1469 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afk_ligand_1_50 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -510.399876 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.1201 2.2343 6.8658 P.3 1 0.0000 4 O2 -1.0348 2.5750 5.5589 O.3 1 0.0000 5 C1 -2.3702 2.3450 5.9767 C.3 1 0.0000 6 C2 -3.2692 2.1944 4.7495 C.3 1 0.0000 7 C3 -2.5037 2.5558 3.4957 C.3 1 0.0000 8 C4 -3.5999 3.0654 2.5932 C.3 1 0.0000 9 C5 -4.5074 3.7876 3.5754 C.3 1 0.0000 10 O3 -4.3788 3.1014 4.8352 O.3 1 0.0000 11 N1 -4.0935 5.1867 3.7154 N.ar 1 0.0000 12 C6 -4.6833 6.0543 4.5969 C.ar 1 0.0000 13 C7 -4.0197 7.2542 4.4276 C.ar 1 0.0000 14 N2 -3.0861 7.0010 3.4578 N.ar 1 0.0000 15 C8 -3.2217 5.6916 3.0904 C.ar 1 0.0000 16 C9 -4.3805 8.3548 5.1743 C.ar 1 0.0000 17 N3 -5.3826 8.2049 6.0627 N.ar 1 0.0000 18 C10 -5.9745 6.9958 6.1580 C.ar 1 0.0000 19 N4 -5.6892 5.8839 5.4713 N.ar 1 0.0000 20 N5 -3.7723 9.6591 5.0864 N.3 1 0.0000 21 O4 -3.0838 3.9661 1.6052 O.3 1 0.0000 22 O5 -1.5395 3.5626 3.7547 O.3 1 0.0000 23 P3 -0.4435 3.4174 2.5554 P.3 1 0.0000 24 O6 0.6300 4.4640 2.7248 O.2 1 0.0000 25 O7 -1.1301 3.6112 1.2233 O.2 1 0.0000 26 O8 0.1780 2.0422 2.6053 O.2 1 0.0000 27 O9 1.3043 1.9816 6.4308 O.2 1 0.0000 28 O10 -0.6628 1.0038 7.5513 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.4116 1.4328 6.5715 H 1 0.0000 33 H2 -2.7128 3.1864 6.5777 H 1 0.0000 34 H3 -3.6294 1.1682 4.6842 H 1 0.0000 35 H4 -2.0105 1.6831 3.0672 H 1 0.0000 36 H5 -4.1206 2.2455 2.1018 H 1 0.0000 37 H6 -5.5416 3.7470 3.2303 H 1 0.0000 38 H7 -4.1059 10.4170 5.6822 H 1 0.0000 39 H8 -3.0088 9.8220 4.4305 H 1 0.0000 40 H9 -3.8559 4.2341 1.0827 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 7 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 2 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 21 40 1 @MOLECULE 1afl_ligand_1_1 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -571.985981 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3910 4.3784 8.4934 P.3 1 0.0000 4 O2 -2.0695 3.5901 9.7500 O.3 1 0.0000 5 C1 -3.3159 4.2340 9.9563 C.3 1 0.0000 6 C2 -3.8502 3.8775 11.3434 C.3 1 0.0000 7 C3 -5.3322 4.1716 11.4219 C.3 1 0.0000 8 C4 -5.5139 4.4857 12.8862 C.3 1 0.0000 9 C5 -4.2264 5.2242 13.2129 C.3 1 0.0000 10 O3 -3.2122 4.6875 12.3423 O.3 1 0.0000 11 N1 -4.3904 6.6612 12.9750 N.ar 1 0.0000 12 C6 -4.7747 7.5401 13.9535 C.ar 1 0.0000 13 C7 -4.8121 8.7771 13.3392 C.ar 1 0.0000 14 N2 -4.4446 8.5323 12.0426 N.ar 1 0.0000 15 C8 -4.2071 7.1911 11.9303 C.ar 1 0.0000 16 C9 -5.1739 9.8953 14.0587 C.ar 1 0.0000 17 N3 -5.4741 9.7287 15.3619 N.ar 1 0.0000 18 C10 -5.4123 8.4825 15.8761 C.ar 1 0.0000 19 N4 -5.0763 7.3497 15.2490 N.ar 1 0.0000 20 N5 -5.2573 11.2353 13.5332 N.3 1 0.0000 21 O4 -6.6473 5.3115 13.0983 O.3 1 0.0000 22 P3 -7.7889 4.3120 13.6949 P.3 1 0.0000 23 O5 -7.3367 3.7760 15.0337 O.2 1 0.0000 24 O6 -8.0029 3.1644 12.7401 O.2 1 0.0000 25 O7 -9.0819 5.0714 13.8698 O.2 1 0.0000 26 O8 -5.6840 5.2936 10.6004 O.3 1 0.0000 27 O9 -0.8716 5.7176 8.9609 O.2 1 0.0000 28 O10 -2.4261 4.5886 7.4150 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.1823 5.3132 9.8848 H 1 0.0000 33 H2 -4.0247 3.9047 9.1976 H 1 0.0000 34 H3 -3.6679 2.8225 11.5452 H 1 0.0000 35 H4 -5.9243 3.3055 11.1254 H 1 0.0000 36 H5 -5.6099 3.5764 13.4767 H 1 0.0000 37 H6 -3.9522 5.0572 14.2555 H 1 0.0000 38 H7 -5.5341 12.0046 14.1432 H 1 0.0000 39 H8 -5.0379 11.4128 12.5533 H 1 0.0000 40 H9 -6.6405 5.3991 10.7163 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_2 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -565.893968 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.8866 2.1563 7.3196 P.3 1 0.0000 4 O2 0.2155 0.9653 7.1537 O.3 1 0.0000 5 C1 -0.3542 0.0674 6.2157 C.3 1 0.0000 6 C2 0.6350 -1.0613 5.9250 C.3 1 0.0000 7 C3 0.1155 -1.9327 4.8027 C.3 1 0.0000 8 C4 0.7235 -3.2723 5.1367 C.3 1 0.0000 9 C5 0.6589 -3.2785 6.6552 C.3 1 0.0000 10 O3 0.7735 -1.9063 7.0773 O.3 1 0.0000 11 N1 -0.6158 -3.8435 7.1073 N.ar 1 0.0000 12 C6 -0.8574 -5.1913 7.1599 C.ar 1 0.0000 13 C7 -2.1506 -5.3123 7.6310 C.ar 1 0.0000 14 N2 -2.5728 -4.0234 7.8220 N.ar 1 0.0000 15 C8 -1.5431 -3.1980 7.4666 C.ar 1 0.0000 16 C9 -2.7114 -6.5600 7.7974 C.ar 1 0.0000 17 N3 -1.9521 -7.6311 7.4935 N.ar 1 0.0000 18 C10 -0.7002 -7.4164 7.0376 C.ar 1 0.0000 19 N4 -0.0850 -6.2445 6.8444 N.ar 1 0.0000 20 N5 -4.0478 -6.8179 8.2731 N.3 1 0.0000 21 O4 -0.0382 -4.3345 4.5862 O.3 1 0.0000 22 P3 0.5464 -4.5317 3.0771 P.3 1 0.0000 23 O5 0.7265 -3.1789 2.4279 O.2 1 0.0000 24 O6 -0.4222 -5.3543 2.2649 O.2 1 0.0000 25 O7 1.8790 -5.2383 3.1414 O.2 1 0.0000 26 O8 -1.3176 -1.9936 4.8122 O.3 1 0.0000 27 O9 -1.9652 1.7135 8.2800 O.2 1 0.0000 28 O10 -1.5032 2.4604 5.9757 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.2726 -0.3513 6.6266 H 1 0.0000 33 H2 -0.5792 0.6006 5.2929 H 1 0.0000 34 H3 1.6016 -0.6389 5.6527 H 1 0.0000 35 H4 0.4565 -1.5732 3.8316 H 1 0.0000 36 H5 1.7509 -3.3394 4.7836 H 1 0.0000 37 H6 1.4824 -3.8663 7.0634 H 1 0.0000 38 H7 -4.3782 -7.7786 8.3658 H 1 0.0000 39 H8 -4.6603 -6.0403 8.5179 H 1 0.0000 40 H9 -1.5491 -2.5662 4.0652 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_3 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -565.592696 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6441 3.8649 8.4555 P.3 1 0.0000 4 O2 -1.5173 4.9625 9.6554 O.3 1 0.0000 5 C1 -2.6455 4.7323 10.4829 C.3 1 0.0000 6 C2 -2.7674 5.8631 11.5044 C.3 1 0.0000 7 C3 -4.0222 5.6853 12.3307 C.3 1 0.0000 8 C4 -4.3696 7.1095 12.6865 C.3 1 0.0000 9 C5 -3.9821 7.8549 11.4200 C.3 1 0.0000 10 O3 -2.8879 7.1259 10.8322 O.3 1 0.0000 11 N1 -5.1157 7.9035 10.4920 N.ar 1 0.0000 12 C6 -6.1368 8.8098 10.6088 C.ar 1 0.0000 13 C7 -6.9930 8.5325 9.5605 C.ar 1 0.0000 14 N2 -6.4087 7.4822 8.9034 N.ar 1 0.0000 15 C8 -5.2532 7.1761 9.5659 C.ar 1 0.0000 16 C9 -8.1427 9.2734 9.3927 C.ar 1 0.0000 17 N3 -8.3813 10.2637 10.2750 N.ar 1 0.0000 18 C10 -7.4897 10.4605 11.2689 C.ar 1 0.0000 19 N4 -6.3580 9.7873 11.5038 N.ar 1 0.0000 20 N5 -9.1159 9.0790 8.3469 N.3 1 0.0000 21 O4 -5.7542 7.2482 12.9605 O.3 1 0.0000 22 P3 -5.8649 7.2205 14.5869 P.3 1 0.0000 23 O5 -5.7067 5.7995 15.0766 O.2 1 0.0000 24 O6 -7.2119 7.7511 15.0095 O.2 1 0.0000 25 O7 -4.7747 8.0797 15.1807 O.2 1 0.0000 26 O8 -5.0668 5.0697 11.5641 O.3 1 0.0000 27 O9 -2.4739 4.4410 7.3323 O.2 1 0.0000 28 O10 -2.3099 2.6176 8.9845 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.5449 4.6994 9.8684 H 1 0.0000 33 H2 -2.5264 3.7830 11.0036 H 1 0.0000 34 H3 -1.8914 5.8664 12.1521 H 1 0.0000 35 H4 -3.8281 5.0894 13.2228 H 1 0.0000 36 H5 -3.7924 7.4554 13.5421 H 1 0.0000 37 H6 -3.6678 8.8708 11.6637 H 1 0.0000 38 H7 -9.9397 9.6790 8.3007 H 1 0.0000 39 H8 -8.9791 8.3437 7.6539 H 1 0.0000 40 H9 -5.8169 4.9989 12.1740 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_4 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -564.696937 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.7978 2.1396 7.2571 P.3 1 0.0000 4 O2 0.3823 1.0375 7.0254 O.3 1 0.0000 5 C1 -0.2330 -0.0092 6.2930 C.3 1 0.0000 6 C2 0.8218 -0.7351 5.4579 C.3 1 0.0000 7 C3 0.1733 -1.8252 4.6332 C.3 1 0.0000 8 C4 1.2912 -2.8298 4.5040 C.3 1 0.0000 9 C5 1.9635 -2.7306 5.8635 C.3 1 0.0000 10 O3 1.7771 -1.3762 6.3166 O.3 1 0.0000 11 N1 1.3472 -3.6698 6.8050 N.ar 1 0.0000 12 C6 1.9554 -4.8300 7.2069 C.ar 1 0.0000 13 C7 1.0660 -5.4248 8.0809 C.ar 1 0.0000 14 N2 -0.0005 -4.5667 8.1287 N.ar 1 0.0000 15 C8 0.2817 -3.5159 7.3017 C.ar 1 0.0000 16 C9 1.3779 -6.6311 8.6697 C.ar 1 0.0000 17 N3 2.5681 -7.1850 8.3652 N.ar 1 0.0000 18 C10 3.3718 -6.5327 7.4992 C.ar 1 0.0000 19 N4 3.1439 -5.3672 6.8837 N.ar 1 0.0000 20 N5 0.5352 -7.3535 9.5899 N.3 1 0.0000 21 O4 0.7859 -4.1351 4.2753 O.3 1 0.0000 22 P3 1.9230 -4.8724 3.3690 P.3 1 0.0000 23 O5 1.8978 -4.3011 1.9700 O.2 1 0.0000 24 O6 1.6409 -6.3528 3.3127 O.2 1 0.0000 25 O7 3.2835 -4.6404 3.9809 O.2 1 0.0000 26 O8 -0.9577 -2.3881 5.3127 O.3 1 0.0000 27 O9 -1.8346 1.5758 8.1999 O.2 1 0.0000 28 O10 -1.4459 2.4667 5.9336 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.6954 -0.7125 6.9852 H 1 0.0000 33 H2 -0.9948 0.4069 5.6351 H 1 0.0000 34 H3 1.3249 -0.0226 4.8051 H 1 0.0000 35 H4 -0.1391 -1.4514 3.6579 H 1 0.0000 36 H5 1.9760 -2.5585 3.7026 H 1 0.0000 37 H6 3.0279 -2.9524 5.7728 H 1 0.0000 38 H7 0.8509 -8.2425 9.9780 H 1 0.0000 39 H8 -0.3741 -6.9744 9.8530 H 1 0.0000 40 H9 -1.2998 -3.0664 4.7105 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_5 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -564.600119 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.2372 2.1912 6.9231 P.3 1 0.0000 4 O2 -1.0584 0.9984 7.6738 O.3 1 0.0000 5 C1 -0.6200 -0.1969 7.0496 C.3 1 0.0000 6 C2 -1.3867 -1.3855 7.6296 C.3 1 0.0000 7 C3 -0.8307 -2.6813 7.0815 C.3 1 0.0000 8 C4 -2.0407 -3.5818 7.1133 C.3 1 0.0000 9 C5 -3.1591 -2.6208 6.7450 C.3 1 0.0000 10 O3 -2.7656 -1.3247 7.2346 O.3 1 0.0000 11 N1 -3.3367 -2.5811 5.2906 N.ar 1 0.0000 12 C6 -3.8665 -3.6229 4.5752 C.ar 1 0.0000 13 C7 -3.8662 -3.2001 3.2599 C.ar 1 0.0000 14 N2 -3.3363 -1.9377 3.3009 N.ar 1 0.0000 15 C8 -3.0452 -1.6577 4.6066 C.ar 1 0.0000 16 C9 -4.3389 -4.0306 2.2670 C.ar 1 0.0000 17 N3 -4.7986 -5.2431 2.6339 N.ar 1 0.0000 18 C10 -4.7579 -5.5711 3.9424 C.ar 1 0.0000 19 N4 -4.3134 -4.8293 4.9628 N.ar 1 0.0000 20 N5 -4.3853 -3.7098 0.8621 N.3 1 0.0000 21 O4 -1.9286 -4.6277 6.1621 O.3 1 0.0000 22 P3 -1.0737 -5.7923 6.9178 P.3 1 0.0000 23 O5 -0.9485 -6.9930 6.0086 O.2 1 0.0000 24 O6 -1.7821 -6.1942 8.1870 O.2 1 0.0000 25 O7 0.3031 -5.2703 7.2514 O.2 1 0.0000 26 O8 -0.3413 -2.5126 5.7437 O.3 1 0.0000 27 O9 -0.9478 2.5626 5.6429 O.2 1 0.0000 28 O10 1.1593 1.7152 6.6038 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.8042 -0.1342 5.9773 H 1 0.0000 33 H2 0.4463 -0.3298 7.2278 H 1 0.0000 34 H3 -1.3083 -1.3757 8.7162 H 1 0.0000 35 H4 -0.0313 -3.0683 7.7137 H 1 0.0000 36 H5 -2.1924 -4.0052 8.1044 H 1 0.0000 37 H6 -4.0921 -2.9324 7.2170 H 1 0.0000 38 H7 -4.7546 -4.3895 0.1971 H 1 0.0000 39 H8 -4.0508 -2.8038 0.5351 H 1 0.0000 40 H9 -0.0094 -3.3862 5.4862 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_6 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -562.645733 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5663 4.0682 8.4846 P.3 1 0.0000 4 O2 -1.2787 5.3946 9.3894 O.3 1 0.0000 5 C1 -2.4123 5.5155 10.2325 C.3 1 0.0000 6 C2 -2.1836 6.6471 11.2346 C.3 1 0.0000 7 C3 -3.3425 6.7262 12.2040 C.3 1 0.0000 8 C4 -3.3525 8.1911 12.5641 C.3 1 0.0000 9 C5 -2.9751 8.8434 11.2443 C.3 1 0.0000 10 O3 -2.1263 7.9085 10.5514 O.3 1 0.0000 11 N1 -4.1770 9.1205 10.4523 N.ar 1 0.0000 12 C6 -5.0286 10.1581 10.7276 C.ar 1 0.0000 13 C7 -6.0205 10.0805 9.7690 C.ar 1 0.0000 14 N2 -5.6759 9.0014 8.9991 N.ar 1 0.0000 15 C8 -4.5194 8.4845 9.5123 C.ar 1 0.0000 16 C9 -7.0533 10.9928 9.7679 C.ar 1 0.0000 17 N3 -7.0444 11.9468 10.7197 N.ar 1 0.0000 18 C10 -6.0357 11.9432 11.6163 C.ar 1 0.0000 19 N4 -5.0032 11.0960 11.6895 N.ar 1 0.0000 20 N5 -8.1473 11.0143 8.8289 N.3 1 0.0000 21 O4 -4.6391 8.6067 12.9927 O.3 1 0.0000 22 P3 -4.7629 8.0719 14.5278 P.3 1 0.0000 23 O5 -6.0728 8.5406 15.1184 O.2 1 0.0000 24 O6 -3.6190 8.6173 15.3453 O.2 1 0.0000 25 O7 -4.7186 6.5629 14.5408 O.2 1 0.0000 26 O8 -4.5722 6.3349 11.5775 O.3 1 0.0000 27 O9 -2.4793 4.4303 7.3370 O.2 1 0.0000 28 O10 -2.2252 3.0117 9.3380 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.2913 5.7377 9.6280 H 1 0.0000 33 H2 -2.5673 4.5803 10.7690 H 1 0.0000 34 H3 -1.2548 6.4730 11.7767 H 1 0.0000 35 H4 -3.1684 6.1030 13.0814 H 1 0.0000 36 H5 -2.6210 8.4128 13.3391 H 1 0.0000 37 H6 -2.4368 9.7746 11.4264 H 1 0.0000 38 H7 -8.8690 11.7312 8.9051 H 1 0.0000 39 H8 -8.1974 10.3144 8.0891 H 1 0.0000 40 H9 -5.2441 6.4169 12.2714 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_7 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -562.158913 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.7298 2.1317 7.2111 P.3 1 0.0000 4 O2 -2.2613 1.8725 7.7091 O.3 1 0.0000 5 C1 -2.8709 3.1527 7.6999 C.3 1 0.0000 6 C2 -4.0519 3.1617 8.6706 C.3 1 0.0000 7 C3 -4.8308 4.4512 8.5309 C.3 1 0.0000 8 C4 -5.3968 4.6292 9.9179 C.3 1 0.0000 9 C5 -4.2620 4.1177 10.7900 C.3 1 0.0000 10 O3 -3.5791 3.1064 10.0250 O.3 1 0.0000 11 N1 -3.3428 5.2106 11.1206 N.ar 1 0.0000 12 C6 -3.5484 6.0660 12.1712 C.ar 1 0.0000 13 C7 -2.4773 6.9384 12.1467 C.ar 1 0.0000 14 N2 -1.7196 6.5284 11.0818 N.ar 1 0.0000 15 C8 -2.3492 5.4528 10.5210 C.ar 1 0.0000 16 C9 -2.3832 7.9435 13.0847 C.ar 1 0.0000 17 N3 -3.3593 8.0268 14.0103 N.ar 1 0.0000 18 C10 -4.3682 7.1322 13.9550 C.ar 1 0.0000 19 N4 -4.5358 6.1345 13.0799 N.ar 1 0.0000 20 N5 -1.3228 8.9174 13.1613 N.3 1 0.0000 21 O4 -5.6771 5.9930 10.1880 O.3 1 0.0000 22 P3 -7.1779 6.2373 9.5996 P.3 1 0.0000 23 O5 -8.1564 5.3533 10.3379 O.2 1 0.0000 24 O6 -7.2044 5.8991 8.1302 O.2 1 0.0000 25 O7 -7.5651 7.6837 9.7921 O.2 1 0.0000 26 O8 -3.9706 5.5424 8.1747 O.3 1 0.0000 27 O9 -0.7076 2.2783 5.7079 O.2 1 0.0000 28 O10 0.1343 0.9620 7.6157 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.1426 3.9030 8.0070 H 1 0.0000 33 H2 -3.2244 3.3795 6.6949 H 1 0.0000 34 H3 -4.6998 2.3102 8.4657 H 1 0.0000 35 H4 -5.6232 4.3569 7.7881 H 1 0.0000 36 H5 -6.2998 4.0373 10.0555 H 1 0.0000 37 H6 -4.6604 3.6869 11.7097 H 1 0.0000 38 H7 -1.3359 9.6271 13.8939 H 1 0.0000 39 H8 -0.5604 8.8945 12.4846 H 1 0.0000 40 H9 -4.5563 6.3120 8.1086 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_8 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -561.688963 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.7820 4.6408 7.2229 P.3 1 0.0000 4 O2 2.2213 3.9920 6.8126 O.3 1 0.0000 5 C1 1.9492 3.1844 5.6794 C.3 1 0.0000 6 C2 3.2417 2.5204 5.2047 C.3 1 0.0000 7 C3 3.0368 1.8975 3.8413 C.3 1 0.0000 8 C4 4.0179 0.7518 3.8676 C.3 1 0.0000 9 C5 3.9268 0.2913 5.3132 C.3 1 0.0000 10 O3 3.6079 1.4569 6.0968 O.3 1 0.0000 11 N1 2.8766 -0.7208 5.4589 N.ar 1 0.0000 12 C6 2.9916 -1.9921 4.9608 C.ar 1 0.0000 13 C7 1.8117 -2.6256 5.3004 C.ar 1 0.0000 14 N2 1.0902 -1.6772 5.9759 N.ar 1 0.0000 15 C8 1.8452 -0.5386 6.0145 C.ar 1 0.0000 16 C9 1.6022 -3.9379 4.9359 C.ar 1 0.0000 17 N3 2.5845 -4.5610 4.2554 N.ar 1 0.0000 18 C10 3.7019 -3.8619 3.9657 C.ar 1 0.0000 19 N4 3.9811 -2.5914 4.2773 N.ar 1 0.0000 20 N5 0.4159 -4.7051 5.2237 N.3 1 0.0000 21 O4 3.6288 -0.2793 2.9749 O.3 1 0.0000 22 P3 4.2073 0.1829 1.5224 P.3 1 0.0000 23 O5 5.7163 0.2444 1.5797 O.2 1 0.0000 24 O6 3.6614 1.5445 1.1726 O.2 1 0.0000 25 O7 3.7858 -0.8155 0.4714 O.2 1 0.0000 26 O8 1.6909 1.4277 3.6811 O.3 1 0.0000 27 O9 0.1045 5.1840 5.9869 O.2 1 0.0000 28 O10 0.9997 5.7610 8.2110 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.2237 2.4167 5.9475 H 1 0.0000 33 H2 1.5439 3.8041 4.8806 H 1 0.0000 34 H3 4.0385 3.2621 5.1602 H 1 0.0000 35 H4 3.2717 2.6029 3.0440 H 1 0.0000 36 H5 5.0237 1.0869 3.6212 H 1 0.0000 37 H6 4.8818 -0.1268 5.6347 H 1 0.0000 38 H7 0.3497 -5.6748 4.9139 H 1 0.0000 39 H8 -0.3544 -4.2784 5.7378 H 1 0.0000 40 H9 1.6610 1.0527 2.7878 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_9 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -561.671439 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3091 4.4882 8.4840 P.3 1 0.0000 4 O2 -2.4271 4.7650 7.3289 O.3 1 0.0000 5 C1 -1.7769 5.5959 6.3817 C.3 1 0.0000 6 C2 -2.8235 6.3003 5.5184 C.3 1 0.0000 7 C3 -2.1674 6.9124 4.3003 C.3 1 0.0000 8 C4 -3.0670 8.0895 4.0158 C.3 1 0.0000 9 C5 -3.4355 8.5509 5.4162 C.3 1 0.0000 10 O3 -3.4255 7.3778 6.2518 O.3 1 0.0000 11 N1 -2.4579 9.5286 5.9029 N.ar 1 0.0000 12 C6 -2.4658 10.8446 5.5213 C.ar 1 0.0000 13 C7 -1.4037 11.4245 6.1880 C.ar 1 0.0000 14 N2 -0.8506 10.4037 6.9147 N.ar 1 0.0000 15 C8 -1.5828 9.2776 6.6625 C.ar 1 0.0000 16 C9 -1.1274 12.7635 6.0152 C.ar 1 0.0000 17 N3 -1.9298 13.4649 5.1904 N.ar 1 0.0000 18 C10 -2.9422 12.8138 4.5800 C.ar 1 0.0000 19 N4 -3.2743 11.5227 4.6894 N.ar 1 0.0000 20 N5 -0.0482 13.4815 6.6466 N.3 1 0.0000 21 O4 -2.3766 9.1048 3.3059 O.3 1 0.0000 22 P3 -2.3958 8.6164 1.7505 P.3 1 0.0000 23 O5 -1.3621 9.3929 0.9679 O.2 1 0.0000 24 O6 -3.7622 8.8630 1.1617 O.2 1 0.0000 25 O7 -2.0744 7.1429 1.6812 O.2 1 0.0000 26 O8 -0.8282 7.3375 4.5893 O.3 1 0.0000 27 O9 -1.9704 3.8452 9.6803 O.2 1 0.0000 28 O10 -0.6814 5.7969 8.8988 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.1766 6.3402 6.9044 H 1 0.0000 33 H2 -1.1317 4.9886 5.7481 H 1 0.0000 34 H3 -3.5858 5.5849 5.2118 H 1 0.0000 35 H4 -2.1530 6.2127 3.4644 H 1 0.0000 36 H5 -3.9485 7.7867 3.4536 H 1 0.0000 37 H6 -4.4294 9.0008 5.4137 H 1 0.0000 38 H7 0.0792 14.4761 6.4592 H 1 0.0000 39 H8 0.5850 12.9951 7.2807 H 1 0.0000 40 H9 -0.4980 7.7088 3.7571 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_10 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -561.241358 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.2372 2.1912 6.9231 P.3 1 0.0000 4 O2 1.2723 1.7102 6.5346 O.3 1 0.0000 5 C1 1.8181 2.7848 5.7878 C.3 1 0.0000 6 C2 3.2712 2.4711 5.4310 C.3 1 0.0000 7 C3 4.0155 3.7482 5.1084 C.3 1 0.0000 8 C4 5.0593 3.2663 4.1316 C.3 1 0.0000 9 C5 4.2963 2.2096 3.3499 C.3 1 0.0000 10 O3 3.3252 1.6500 4.2545 O.3 1 0.0000 11 N1 3.6248 2.8164 2.1970 N.ar 1 0.0000 12 C6 4.0756 2.6734 0.9109 C.ar 1 0.0000 13 C7 3.1835 3.3829 0.1301 C.ar 1 0.0000 14 N2 2.2719 3.8899 1.0179 N.ar 1 0.0000 15 C8 2.6424 3.4764 2.2667 C.ar 1 0.0000 16 C9 3.3581 3.4454 -1.2353 C.ar 1 0.0000 17 N3 4.4117 2.7893 -1.7605 N.ar 1 0.0000 18 C10 5.2318 2.1241 -0.9200 C.ar 1 0.0000 19 N4 5.1361 2.0178 0.4099 N.ar 1 0.0000 20 N5 2.5039 4.1555 -2.1545 N.3 1 0.0000 21 O4 5.4948 4.3170 3.2843 O.3 1 0.0000 22 P3 7.0637 3.9909 2.9841 P.3 1 0.0000 23 O5 7.1660 2.7174 2.1767 O.2 1 0.0000 24 O6 7.8015 3.8201 4.2883 O.2 1 0.0000 25 O7 7.6745 5.1298 2.2036 O.2 1 0.0000 26 O8 3.1470 4.7185 4.5070 O.3 1 0.0000 27 O9 -0.9546 1.0696 7.6366 O.2 1 0.0000 28 O10 -0.9894 2.5495 5.6644 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.2408 2.9207 4.8735 H 1 0.0000 33 H2 1.7782 3.6971 6.3816 H 1 0.0000 34 H3 3.7503 1.9605 6.2656 H 1 0.0000 35 H4 4.4739 4.1756 6.0004 H 1 0.0000 36 H5 5.9153 2.8360 4.6481 H 1 0.0000 37 H6 4.9793 1.4319 3.0051 H 1 0.0000 38 H7 2.7114 4.1449 -3.1533 H 1 0.0000 39 H8 1.6928 4.6655 -1.8058 H 1 0.0000 40 H9 3.7097 5.4903 4.3419 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_11 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -561.097803 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6972 3.6569 8.4089 P.3 1 0.0000 4 O2 -1.7694 4.8093 9.5611 O.3 1 0.0000 5 C1 -3.0405 4.6423 10.1669 C.3 1 0.0000 6 C2 -3.4201 5.9200 10.9154 C.3 1 0.0000 7 C3 -4.5231 5.6325 11.9102 C.3 1 0.0000 8 C4 -5.2401 6.9581 11.9776 C.3 1 0.0000 9 C5 -5.1538 7.4372 10.5378 C.3 1 0.0000 10 O3 -3.9329 6.8972 9.9971 O.3 1 0.0000 11 N1 -6.3056 6.9534 9.7713 N.ar 1 0.0000 12 C6 -7.5169 7.5939 9.7611 C.ar 1 0.0000 13 C7 -8.3237 6.8364 8.9339 C.ar 1 0.0000 14 N2 -7.5236 5.8056 8.5175 N.ar 1 0.0000 15 C8 -6.2978 5.9786 9.0965 C.ar 1 0.0000 16 C9 -9.6308 7.2115 8.7110 C.ar 1 0.0000 17 N3 -10.0709 8.3313 9.3180 N.ar 1 0.0000 18 C10 -9.2121 9.0064 10.1105 C.ar 1 0.0000 19 N4 -7.9364 8.7095 10.3817 N.ar 1 0.0000 20 N5 -10.5716 6.5048 7.8779 N.3 1 0.0000 21 O4 -6.5889 6.7933 12.3837 O.3 1 0.0000 22 P3 -6.5083 6.4420 13.9738 P.3 1 0.0000 23 O5 -5.4445 7.2967 14.6233 O.2 1 0.0000 24 O6 -6.1607 4.9853 14.1511 O.2 1 0.0000 25 O7 -7.8429 6.7251 14.6205 O.2 1 0.0000 26 O8 -5.3918 4.5933 11.4377 O.3 1 0.0000 27 O9 -2.5747 4.0536 7.2451 O.2 1 0.0000 28 O10 -2.1805 2.3456 8.9796 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.7845 4.4375 9.3973 H 1 0.0000 33 H2 -3.0027 3.8083 10.8666 H 1 0.0000 34 H3 -2.5456 6.3146 11.4315 H 1 0.0000 35 H4 -4.1168 5.3512 12.8820 H 1 0.0000 36 H5 -4.7369 7.6457 12.6549 H 1 0.0000 37 H6 -5.1278 8.5274 10.5061 H 1 0.0000 38 H7 -11.5222 6.8592 7.7705 H 1 0.0000 39 H8 -10.2855 5.6531 7.3957 H 1 0.0000 40 H9 -6.0545 4.4835 12.1365 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_12 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -560.765315 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3753 4.4008 8.4921 P.3 1 0.0000 4 O2 -0.7756 5.8001 9.0780 O.3 1 0.0000 5 C1 -1.0215 6.7578 8.0617 C.3 1 0.0000 6 C2 -0.5172 8.1267 8.5186 C.3 1 0.0000 7 C3 -0.8373 9.1744 7.4752 C.3 1 0.0000 8 C4 0.2788 10.1695 7.6752 C.3 1 0.0000 9 C5 1.4549 9.2636 8.0007 C.3 1 0.0000 10 O3 0.9111 8.1050 8.6614 O.3 1 0.0000 11 N1 2.1472 8.8678 6.7708 N.ar 1 0.0000 12 C6 3.0989 9.6470 6.1670 C.ar 1 0.0000 13 C7 3.5025 8.9340 5.0544 C.ar 1 0.0000 14 N2 2.7569 7.7855 5.0886 N.ar 1 0.0000 15 C8 1.9536 7.8511 6.1924 C.ar 1 0.0000 16 C9 4.4636 9.4514 4.2133 C.ar 1 0.0000 17 N3 4.9845 10.6544 4.5261 N.ar 1 0.0000 18 C10 4.5275 11.2790 5.6317 C.ar 1 0.0000 19 N4 3.5993 10.8503 6.4942 N.ar 1 0.0000 20 N5 4.9629 8.8109 3.0220 N.3 1 0.0000 21 O4 0.5185 10.9176 6.4944 O.3 1 0.0000 22 P3 -0.7321 11.9589 6.3963 P.3 1 0.0000 23 O5 -0.5557 12.8423 5.1828 O.2 1 0.0000 24 O6 -0.7751 12.8134 7.6383 O.2 1 0.0000 25 O7 -2.0227 11.1858 6.2703 O.2 1 0.0000 26 O8 -0.8089 8.6177 6.1535 O.3 1 0.0000 27 O9 -2.3645 4.6997 7.3903 O.2 1 0.0000 28 O10 -2.0696 3.6487 9.6016 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.4986 6.4632 7.1520 H 1 0.0000 33 H2 -2.0914 6.8115 7.8644 H 1 0.0000 34 H3 -0.9838 8.3899 9.4673 H 1 0.0000 35 H4 -1.8115 9.6291 7.6561 H 1 0.0000 36 H5 0.0612 10.8475 8.4984 H 1 0.0000 37 H6 2.1535 9.7786 8.6616 H 1 0.0000 38 H7 5.6788 9.2706 2.4593 H 1 0.0000 39 H8 4.6014 7.8987 2.7445 H 1 0.0000 40 H9 -1.0253 9.3572 5.5653 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_13 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -560.465772 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.4217 4.3328 8.4952 P.3 1 0.0000 4 O2 -2.2034 3.4249 9.6022 O.3 1 0.0000 5 C1 -3.0752 4.3258 10.2648 C.3 1 0.0000 6 C2 -4.0223 3.5426 11.1740 C.3 1 0.0000 7 C3 -4.2975 2.1762 10.5857 C.3 1 0.0000 8 C4 -5.6820 1.8816 11.1075 C.3 1 0.0000 9 C5 -6.3359 3.2527 11.0595 C.3 1 0.0000 10 O3 -5.2864 4.2165 11.2691 O.3 1 0.0000 11 N1 -6.9693 3.4683 9.7553 N.ar 1 0.0000 12 C6 -8.1026 2.8081 9.3583 C.ar 1 0.0000 13 C7 -8.3761 3.2825 8.0899 C.ar 1 0.0000 14 N2 -7.3815 4.1894 7.8362 N.ar 1 0.0000 15 C8 -6.5685 4.2238 8.9342 C.ar 1 0.0000 16 C9 -9.4675 2.8080 7.3951 C.ar 1 0.0000 17 N3 -10.2415 1.8868 8.0023 N.ar 1 0.0000 18 C10 -9.8956 1.4807 9.2419 C.ar 1 0.0000 19 N4 -8.8561 1.8855 9.9800 N.ar 1 0.0000 20 N5 -9.8544 3.2169 6.0678 N.3 1 0.0000 21 O4 -6.3614 0.9593 10.2713 O.3 1 0.0000 22 P3 -5.6639 -0.4812 10.5819 P.3 1 0.0000 23 O5 -4.3765 -0.5948 9.7984 O.2 1 0.0000 24 O6 -6.5994 -1.5922 10.1757 O.2 1 0.0000 25 O7 -5.3637 -0.5878 12.0576 O.2 1 0.0000 26 O8 -4.2778 2.2137 9.1518 O.3 1 0.0000 27 O9 -0.9227 5.6012 9.1465 O.2 1 0.0000 28 O10 -2.3690 4.6822 7.3731 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.4892 5.0221 10.8643 H 1 0.0000 33 H2 -3.6543 4.8798 9.5271 H 1 0.0000 34 H3 -3.5777 3.4404 12.1633 H 1 0.0000 35 H4 -3.5753 1.4399 10.9389 H 1 0.0000 36 H5 -5.6473 1.4946 12.1242 H 1 0.0000 37 H6 -7.0863 3.3384 11.8468 H 1 0.0000 38 H7 -10.6821 2.8104 5.6313 H 1 0.0000 39 H8 -9.3018 3.9128 5.5677 H 1 0.0000 40 H9 -4.4606 1.3030 8.8748 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_14 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -559.890460 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.4217 4.3328 8.4952 P.3 1 0.0000 4 O2 -0.9382 5.8414 8.8841 O.3 1 0.0000 5 C1 -1.8145 6.2508 9.9210 C.3 1 0.0000 6 C2 -2.2302 7.7041 9.6927 C.3 1 0.0000 7 C3 -3.6065 7.9490 10.2713 C.3 1 0.0000 8 C4 -4.1327 9.0458 9.3791 C.3 1 0.0000 9 C5 -3.5610 8.6541 8.0265 C.3 1 0.0000 10 O3 -2.3156 7.9789 8.2862 O.3 1 0.0000 11 N1 -4.4857 7.7599 7.3237 N.ar 1 0.0000 12 C6 -5.5337 8.2155 6.5674 C.ar 1 0.0000 13 C7 -6.1537 7.0806 6.0812 C.ar 1 0.0000 14 N2 -5.4209 6.0402 6.5880 N.ar 1 0.0000 15 C8 -4.4144 6.5766 7.3411 C.ar 1 0.0000 16 C9 -7.2658 7.1922 5.2752 C.ar 1 0.0000 17 N3 -7.7038 8.4331 4.9844 N.ar 1 0.0000 18 C10 -7.0360 9.4834 5.5062 C.ar 1 0.0000 19 N4 -5.9568 9.4616 6.2961 N.ar 1 0.0000 20 N5 -8.0032 6.0884 4.7124 N.3 1 0.0000 21 O4 -5.5507 9.0530 9.3546 O.3 1 0.0000 22 P3 -5.9558 10.5841 8.9677 P.3 1 0.0000 23 O5 -5.8444 11.4582 10.1956 O.2 1 0.0000 24 O6 -7.3736 10.6160 8.4548 O.2 1 0.0000 25 O7 -5.0207 11.0982 7.8998 O.2 1 0.0000 26 O8 -4.4227 6.7723 10.1877 O.3 1 0.0000 27 O9 -2.5137 4.4071 7.4542 O.2 1 0.0000 28 O10 -1.9486 3.6409 9.7290 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.6998 5.6152 9.9191 H 1 0.0000 33 H2 -1.3070 6.1640 10.8808 H 1 0.0000 34 H3 -1.5050 8.3692 10.1603 H 1 0.0000 35 H4 -3.5473 8.2760 11.3096 H 1 0.0000 36 H5 -3.7687 10.0216 9.6955 H 1 0.0000 37 H6 -3.3856 9.5446 7.4212 H 1 0.0000 38 H7 -8.8168 6.2677 4.1237 H 1 0.0000 39 H8 -7.7098 5.1304 4.9019 H 1 0.0000 40 H9 -5.2715 7.0277 10.5800 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_15 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -558.881157 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5431 4.1178 8.4891 P.3 1 0.0000 4 O2 -1.1975 5.3544 9.4951 O.3 1 0.0000 5 C1 -2.4309 5.6770 10.1159 C.3 1 0.0000 6 C2 -2.2134 6.8028 11.1270 C.3 1 0.0000 7 C3 -3.5409 7.2605 11.6901 C.3 1 0.0000 8 C4 -3.2638 8.7078 12.0133 C.3 1 0.0000 9 C5 -2.3539 9.1186 10.8674 C.3 1 0.0000 10 O3 -1.6216 7.9401 10.4809 O.3 1 0.0000 11 N1 -3.1486 9.6143 9.7400 N.ar 1 0.0000 12 C6 -3.7824 10.8291 9.7513 C.ar 1 0.0000 13 C7 -4.4125 10.9238 8.5253 C.ar 1 0.0000 14 N2 -4.0997 9.7551 7.8829 N.ar 1 0.0000 15 C8 -3.3140 9.0213 8.7267 C.ar 1 0.0000 16 C9 -5.1549 12.0422 8.2145 C.ar 1 0.0000 17 N3 -5.2277 13.0198 9.1392 N.ar 1 0.0000 18 C10 -4.5813 12.8392 10.3101 C.ar 1 0.0000 19 N4 -3.8470 11.7879 10.6905 N.ar 1 0.0000 20 N5 -5.8625 12.2571 6.9767 N.3 1 0.0000 21 O4 -4.4589 9.4715 12.0189 O.3 1 0.0000 22 P3 -5.2594 8.9880 13.3544 P.3 1 0.0000 23 O5 -5.7836 7.5860 13.1453 O.2 1 0.0000 24 O6 -6.4137 9.9226 13.6160 O.2 1 0.0000 25 O7 -4.3208 9.0012 14.5368 O.2 1 0.0000 26 O8 -4.5890 7.1345 10.7189 O.3 1 0.0000 27 O9 -2.3960 4.6206 7.3482 O.2 1 0.0000 28 O10 -2.2944 3.0497 9.2463 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.1438 6.0019 9.3583 H 1 0.0000 33 H2 -2.8205 4.7982 10.6281 H 1 0.0000 34 H3 -1.5678 6.4518 11.9313 H 1 0.0000 35 H4 -3.8067 6.6978 12.5852 H 1 0.0000 36 H5 -2.7619 8.8093 12.9738 H 1 0.0000 37 H6 -1.6643 9.8973 11.1965 H 1 0.0000 38 H7 -6.3873 13.1202 6.8341 H 1 0.0000 39 H8 -5.8361 11.5474 6.2450 H 1 0.0000 40 H9 -5.3879 7.4470 11.1703 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_16 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -558.642291 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.7012 4.7501 7.3160 P.3 1 0.0000 4 O2 0.0851 5.2092 5.8771 O.3 1 0.0000 5 C1 0.2289 4.0749 5.0385 C.3 1 0.0000 6 C2 0.9788 4.4727 3.7672 C.3 1 0.0000 7 C3 0.9288 3.3459 2.7590 C.3 1 0.0000 8 C4 2.2132 3.5499 1.9945 C.3 1 0.0000 9 C5 3.1634 4.0057 3.0895 C.3 1 0.0000 10 O3 2.3644 4.7050 4.0627 O.3 1 0.0000 11 N1 3.8185 2.8493 3.7077 N.ar 1 0.0000 12 C6 4.8884 2.2073 3.1413 C.ar 1 0.0000 13 C7 5.2086 1.1883 4.0177 C.ar 1 0.0000 14 N2 4.3016 1.3090 5.0370 N.ar 1 0.0000 15 C8 3.4911 2.3689 4.7410 C.ar 1 0.0000 16 C9 6.2547 0.3370 3.7351 C.ar 1 0.0000 17 N3 6.9394 0.5471 2.5935 N.ar 1 0.0000 18 C10 6.5535 1.5660 1.7971 C.ar 1 0.0000 19 N4 5.5525 2.4309 1.9948 N.ar 1 0.0000 20 N5 6.6821 -0.7638 4.5623 N.3 1 0.0000 21 O4 2.6562 2.3404 1.4010 O.3 1 0.0000 22 P3 1.6005 2.0550 0.1919 P.3 1 0.0000 23 O5 1.0033 3.3635 -0.2722 O.2 1 0.0000 24 O6 0.5016 1.1479 0.6858 O.2 1 0.0000 25 O7 2.3200 1.3958 -0.9601 O.2 1 0.0000 26 O8 0.9063 2.0673 3.4088 O.3 1 0.0000 27 O9 0.6273 5.9053 8.2865 O.2 1 0.0000 28 O10 2.1413 4.3352 7.1360 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 0.7906 3.3038 5.5653 H 1 0.0000 33 H2 -0.7558 3.6909 4.7750 H 1 0.0000 34 H3 0.5308 5.3716 3.3449 H 1 0.0000 35 H4 0.0600 3.4362 2.1066 H 1 0.0000 36 H5 2.0992 4.3125 1.2262 H 1 0.0000 37 H6 3.9200 4.6740 2.6757 H 1 0.0000 38 H7 7.4708 -1.3420 4.2720 H 1 0.0000 39 H8 6.1969 -0.9620 5.4370 H 1 0.0000 40 H9 0.8732 1.4202 2.6877 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_17 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -556.796997 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.1557 2.2596 7.5292 P.3 1 0.0000 4 O2 -0.3079 0.8665 7.4954 O.3 1 0.0000 5 C1 0.3489 0.8680 6.2387 C.3 1 0.0000 6 C2 -0.4095 -0.0353 5.2662 C.3 1 0.0000 7 C3 0.3560 -0.1608 3.9673 C.3 1 0.0000 8 C4 -0.7521 -0.3880 2.9692 C.3 1 0.0000 9 C5 -1.8559 0.5031 3.5146 C.3 1 0.0000 10 O3 -1.6829 0.5441 4.9439 O.3 1 0.0000 11 N1 -1.7451 1.8519 2.9514 N.ar 1 0.0000 12 C6 -2.2664 2.1960 1.7318 C.ar 1 0.0000 13 C7 -1.9566 3.5322 1.5661 C.ar 1 0.0000 14 N2 -1.2759 3.8747 2.7044 N.ar 1 0.0000 15 C8 -1.2041 2.7589 3.4903 C.ar 1 0.0000 16 C9 -2.3404 4.1935 0.4198 C.ar 1 0.0000 17 N3 -3.0240 3.4923 -0.5061 N.ar 1 0.0000 18 C10 -3.2796 2.1904 -0.2592 C.ar 1 0.0000 19 N4 -2.9406 1.4758 0.8196 N.ar 1 0.0000 20 N5 -2.0729 5.5796 0.1262 N.3 1 0.0000 21 O4 -0.3622 0.0165 1.6669 O.3 1 0.0000 22 P3 0.2551 -1.3260 0.9779 P.3 1 0.0000 23 O5 -0.7987 -2.4091 0.9565 O.2 1 0.0000 24 O6 1.4460 -1.7987 1.7733 O.2 1 0.0000 25 O7 0.6833 -1.0152 -0.4361 O.2 1 0.0000 26 O8 1.0836 1.0403 3.6743 O.3 1 0.0000 27 O9 -2.2440 2.1611 8.5722 O.2 1 0.0000 28 O10 -1.7769 2.5022 6.1750 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 0.3757 1.8839 5.8452 H 1 0.0000 33 H2 1.3664 0.4986 6.3602 H 1 0.0000 34 H3 -0.5488 -1.0187 5.7139 H 1 0.0000 35 H4 1.0455 -1.0048 3.9938 H 1 0.0000 36 H5 -1.0590 -1.4321 2.9500 H 1 0.0000 37 H6 -2.8326 0.0848 3.2670 H 1 0.0000 38 H7 -2.3982 5.9856 -0.7512 H 1 0.0000 39 H8 -1.5607 6.1525 0.7964 H 1 0.0000 40 H9 1.5356 0.8612 2.8357 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_18 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -556.033109 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3592 4.4231 8.4905 P.3 1 0.0000 4 O2 -2.4427 4.7278 7.3099 O.3 1 0.0000 5 C1 -3.2878 3.5894 7.2858 C.3 1 0.0000 6 C2 -4.1552 3.6253 6.0276 C.3 1 0.0000 7 C3 -5.2857 2.6267 6.1459 C.3 1 0.0000 8 C4 -5.5337 2.2593 4.7039 C.3 1 0.0000 9 C5 -4.1264 2.2659 4.1299 C.3 1 0.0000 10 O3 -3.3801 3.2418 4.8816 O.3 1 0.0000 11 N1 -3.5143 0.9415 4.2699 N.ar 1 0.0000 12 C6 -2.4977 0.5007 3.4637 C.ar 1 0.0000 13 C7 -2.2046 -0.7738 3.9094 C.ar 1 0.0000 14 N2 -3.0720 -0.9867 4.9479 N.ar 1 0.0000 15 C8 -3.8343 0.1396 5.0825 C.ar 1 0.0000 16 C9 -1.2140 -1.5096 3.2960 C.ar 1 0.0000 17 N3 -0.5549 -0.9358 2.2701 N.ar 1 0.0000 18 C10 -0.9110 0.3129 1.9023 C.ar 1 0.0000 19 N4 -1.8585 1.0896 2.4390 N.ar 1 0.0000 20 N5 -0.8197 -2.8473 3.6619 N.3 1 0.0000 21 O4 -6.1265 0.9756 4.5949 O.3 1 0.0000 22 P3 -7.7299 1.2417 4.7228 P.3 1 0.0000 23 O5 -7.9929 2.1747 5.8823 O.2 1 0.0000 24 O6 -8.4408 -0.0672 4.9594 O.2 1 0.0000 25 O7 -8.2396 1.8701 3.4481 O.2 1 0.0000 26 O8 -4.8902 1.4823 6.9150 O.3 1 0.0000 27 O9 -2.0432 3.6998 9.6267 O.2 1 0.0000 28 O10 -0.7869 5.7256 8.9950 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.6784 2.6859 7.2813 H 1 0.0000 33 H2 -3.9264 3.5923 8.1682 H 1 0.0000 34 H3 -4.5565 4.6286 5.8889 H 1 0.0000 35 H4 -6.1685 3.0795 6.5976 H 1 0.0000 36 H5 -6.1659 2.9958 4.2114 H 1 0.0000 37 H6 -4.1526 2.5448 3.0755 H 1 0.0000 38 H7 -0.0719 -3.3152 3.1496 H 1 0.0000 39 H8 -1.2873 -3.3233 4.4329 H 1 0.0000 40 H9 -5.6728 0.9105 6.9340 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_19 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -553.983020 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.1667 2.2158 6.8881 P.3 1 0.0000 4 O2 1.3313 1.9906 6.2831 O.3 1 0.0000 5 C1 1.4158 2.8734 5.1768 C.3 1 0.0000 6 C2 2.8849 3.1263 4.8378 C.3 1 0.0000 7 C3 3.0058 3.7045 3.4449 C.3 1 0.0000 8 C4 4.3644 3.2093 3.0151 C.3 1 0.0000 9 C5 4.4077 1.8243 3.6395 C.3 1 0.0000 10 O3 3.6127 1.8888 4.8388 O.3 1 0.0000 11 N1 3.8514 0.8323 2.7149 N.ar 1 0.0000 12 C6 4.6012 0.2046 1.7550 C.ar 1 0.0000 13 C7 3.7252 -0.6419 1.1031 C.ar 1 0.0000 14 N2 2.5234 -0.4489 1.7313 N.ar 1 0.0000 15 C8 2.7184 0.4832 2.7115 C.ar 1 0.0000 16 C9 4.1694 -1.4273 0.0616 C.ar 1 0.0000 17 N3 5.4709 -1.3380 -0.2764 N.ar 1 0.0000 18 C10 6.2518 -0.4819 0.4153 C.ar 1 0.0000 19 N4 5.9005 0.3148 1.4307 N.ar 1 0.0000 20 N5 3.3560 -2.3425 -0.6997 N.3 1 0.0000 21 O4 4.4626 3.1385 1.6020 O.3 1 0.0000 22 P3 4.4563 4.6905 1.1027 P.3 1 0.0000 23 O5 3.0800 5.0473 0.5903 O.2 1 0.0000 24 O6 5.4663 4.8684 -0.0030 O.2 1 0.0000 25 O7 4.8100 5.5934 2.2599 O.2 1 0.0000 26 O8 1.9726 3.2062 2.5835 O.3 1 0.0000 27 O9 -0.5958 0.9793 7.6424 O.2 1 0.0000 28 O10 -1.1314 2.4750 5.7563 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 0.9165 2.4263 4.3175 H 1 0.0000 33 H2 0.9326 3.8170 5.4272 H 1 0.0000 34 H3 3.3148 3.8135 5.5657 H 1 0.0000 35 H4 2.9680 4.7938 3.4635 H 1 0.0000 36 H5 5.1580 3.8444 3.4042 H 1 0.0000 37 H6 5.4361 1.5557 3.8855 H 1 0.0000 38 H7 3.7732 -2.8858 -1.4557 H 1 0.0000 39 H8 2.3656 -2.4470 -0.4808 H 1 0.0000 40 H9 2.1338 3.6308 1.7272 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_20 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -553.634476 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.7943 4.6214 7.2077 P.3 1 0.0000 4 O2 -0.0693 5.4638 6.1097 O.3 1 0.0000 5 C1 0.8978 6.1438 5.3269 C.3 1 0.0000 6 C2 0.2269 7.2914 4.5720 C.3 1 0.0000 7 C3 1.2310 7.9826 3.6759 C.3 1 0.0000 8 C4 0.6911 9.3903 3.6248 C.3 1 0.0000 9 C5 0.1647 9.5781 5.0381 C.3 1 0.0000 10 O3 -0.2528 8.2785 5.4976 O.3 1 0.0000 11 N1 1.2194 10.1086 5.9069 N.ar 1 0.0000 12 C6 0.9653 10.6710 7.1303 C.ar 1 0.0000 13 C7 2.2008 11.0406 7.6261 C.ar 1 0.0000 14 N2 3.0911 10.6653 6.6551 N.ar 1 0.0000 15 C8 2.3742 10.0995 5.6384 C.ar 1 0.0000 16 C9 2.2968 11.6504 8.8581 C.ar 1 0.0000 17 N3 1.1547 11.8561 9.5433 N.ar 1 0.0000 18 C10 -0.0067 11.4639 8.9789 C.ar 1 0.0000 19 N4 -0.1863 10.8724 7.7927 N.ar 1 0.0000 20 N5 3.5219 12.0876 9.4800 N.3 1 0.0000 21 O4 1.7171 10.3243 3.3308 O.3 1 0.0000 22 P3 1.7304 10.4347 1.7042 P.3 1 0.0000 23 O5 0.4069 10.9873 1.2278 O.2 1 0.0000 24 O6 1.9480 9.0666 1.1080 O.2 1 0.0000 25 O7 2.8441 11.3574 1.2710 O.2 1 0.0000 26 O8 2.5467 7.9491 4.2464 O.3 1 0.0000 27 O9 1.3132 5.5628 8.2690 O.2 1 0.0000 28 O10 1.9571 3.9467 6.5212 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.6754 6.5428 5.9779 H 1 0.0000 33 H2 1.3415 5.4498 4.6142 H 1 0.0000 34 H3 -0.5995 6.9038 3.9773 H 1 0.0000 35 H4 1.2543 7.5302 2.6843 H 1 0.0000 36 H5 -0.1064 9.4815 2.8896 H 1 0.0000 37 H6 -0.6831 10.2647 5.0346 H 1 0.0000 38 H7 3.4961 12.5303 10.3987 H 1 0.0000 39 H8 4.4124 11.9522 9.0020 H 1 0.0000 40 H9 3.1096 8.4094 3.6053 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_21 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -552.465632 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.4925 4.2152 8.4947 P.3 1 0.0000 4 O2 -1.2545 5.8274 8.5641 O.3 1 0.0000 5 C1 -2.1617 6.2892 9.5512 C.3 1 0.0000 6 C2 -2.1310 7.8169 9.5966 C.3 1 0.0000 7 C3 -3.1135 8.3270 10.6279 C.3 1 0.0000 8 C4 -3.4963 9.6714 10.0604 C.3 1 0.0000 9 C5 -3.5150 9.3900 8.5670 C.3 1 0.0000 10 O3 -2.5391 8.3575 8.3307 O.3 1 0.0000 11 N1 -4.8453 8.9351 8.1523 N.ar 1 0.0000 12 C6 -5.0438 8.0456 7.1290 C.ar 1 0.0000 13 C7 -6.4129 7.8765 7.0526 C.ar 1 0.0000 14 N2 -6.9178 8.6801 8.0404 N.ar 1 0.0000 15 C8 -5.8592 9.2865 8.6563 C.ar 1 0.0000 16 C9 -6.9534 7.0337 6.1058 C.ar 1 0.0000 17 N3 -6.1011 6.3912 5.2830 N.ar 1 0.0000 18 C10 -4.7792 6.6199 5.4296 C.ar 1 0.0000 19 N4 -4.1763 7.4209 6.3150 N.ar 1 0.0000 20 N5 -8.3603 6.7785 5.9210 N.3 1 0.0000 21 O4 -4.7737 10.0796 10.5220 O.3 1 0.0000 22 P3 -4.4678 11.1946 11.6715 P.3 1 0.0000 23 O5 -3.8958 10.5123 12.8928 O.2 1 0.0000 24 O6 -5.7480 11.8999 12.0429 O.2 1 0.0000 25 O7 -3.4714 12.1997 11.1460 O.2 1 0.0000 26 O8 -4.2529 7.4620 10.7332 O.3 1 0.0000 27 O9 -2.6697 3.9188 7.5956 O.2 1 0.0000 28 O10 -1.7732 3.6890 9.8814 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.1684 5.9533 9.3035 H 1 0.0000 33 H2 -1.8747 5.8905 10.5234 H 1 0.0000 34 H3 -1.1245 8.1551 9.8406 H 1 0.0000 35 H4 -2.6437 8.4285 11.6064 H 1 0.0000 36 H5 -2.7582 10.4311 10.3112 H 1 0.0000 37 H6 -3.2495 10.2910 8.0121 H 1 0.0000 38 H7 -8.6691 6.1354 5.1918 H 1 0.0000 39 H8 -9.0446 7.2393 6.5202 H 1 0.0000 40 H9 -4.8143 7.8684 11.4109 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_22 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -551.431232 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.0405 2.3123 6.7945 P.3 1 0.0000 4 O2 -0.7647 0.9776 7.2752 O.3 1 0.0000 5 C1 -0.0496 -0.1063 6.7059 C.3 1 0.0000 6 C2 -0.5520 -0.3577 5.2841 C.3 1 0.0000 7 C3 -0.1638 -1.7486 4.8330 C.3 1 0.0000 8 C4 -0.0400 -1.5724 3.3399 C.3 1 0.0000 9 C5 0.5510 -0.1762 3.2346 C.3 1 0.0000 10 O3 0.0654 0.5627 4.3716 O.3 1 0.0000 11 N1 2.0151 -0.2408 3.2594 N.ar 1 0.0000 12 C6 2.7832 -0.1897 2.1259 C.ar 1 0.0000 13 C7 4.0899 -0.2781 2.5659 C.ar 1 0.0000 14 N2 3.9918 -0.3732 3.9288 N.ar 1 0.0000 15 C8 2.6632 -0.3399 4.2473 C.ar 1 0.0000 16 C9 5.1272 -0.2608 1.6588 C.ar 1 0.0000 17 N3 4.8127 -0.1475 0.3533 N.ar 1 0.0000 18 C10 3.5083 -0.0691 0.0162 C.ar 1 0.0000 19 N4 2.4464 -0.0830 0.8295 N.ar 1 0.0000 20 N5 6.5274 -0.3522 1.9900 N.3 1 0.0000 21 O4 0.8297 -2.5416 2.7780 O.3 1 0.0000 22 P3 -0.1505 -3.5761 1.9861 P.3 1 0.0000 23 O5 0.6864 -4.5500 1.1891 O.2 1 0.0000 24 O6 -1.0492 -2.8043 1.0528 O.2 1 0.0000 25 O7 -0.9913 -4.3366 2.9830 O.2 1 0.0000 26 O8 1.0825 -2.1553 5.4152 O.3 1 0.0000 27 O9 -0.4996 2.7726 5.4609 O.2 1 0.0000 28 O10 1.5091 1.9908 6.6589 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.0128 0.1351 6.6783 H 1 0.0000 33 H2 -0.2034 -1.0000 7.3094 H 1 0.0000 34 H3 -1.6351 -0.2442 5.2540 H 1 0.0000 35 H4 -0.9357 -2.4764 5.0841 H 1 0.0000 36 H5 -1.0119 -1.6290 2.8531 H 1 0.0000 37 H6 0.2237 0.3011 2.3098 H 1 0.0000 38 H7 7.2280 -0.3299 1.2488 H 1 0.0000 39 H8 6.8160 -0.4373 2.9643 H 1 0.0000 40 H9 1.2408 -3.0474 5.0707 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_23 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -550.320453 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6082 3.9674 8.4723 P.3 1 0.0000 4 O2 -1.3934 5.0972 9.6290 O.3 1 0.0000 5 C1 -2.4349 4.8673 10.5633 C.3 1 0.0000 6 C2 -2.3148 5.8643 11.7159 C.3 1 0.0000 7 C3 -3.5476 5.8000 12.5905 C.3 1 0.0000 8 C4 -3.6238 7.2062 13.1314 C.3 1 0.0000 9 C5 -3.1613 8.0284 11.9398 C.3 1 0.0000 10 O3 -2.2370 7.2037 11.2050 O.3 1 0.0000 11 N1 -4.3043 8.3860 11.0948 N.ar 1 0.0000 12 C6 -4.2437 9.3574 10.1302 C.ar 1 0.0000 13 C7 -5.5043 9.3908 9.5658 C.ar 1 0.0000 14 N2 -6.2129 8.4330 10.2416 N.ar 1 0.0000 15 C8 -5.3721 7.8754 11.1634 C.ar 1 0.0000 16 C9 -5.7835 10.2796 8.5505 C.ar 1 0.0000 17 N3 -4.7883 11.0897 8.1389 N.ar 1 0.0000 18 C10 -3.5895 10.9879 8.7503 C.ar 1 0.0000 19 N4 -3.2389 10.1598 9.7405 N.ar 1 0.0000 20 N5 -7.0562 10.4159 7.8867 N.3 1 0.0000 21 O4 -4.9503 7.5430 13.5037 O.3 1 0.0000 22 P3 -5.0312 7.2260 15.1009 P.3 1 0.0000 23 O5 -6.4449 7.4497 15.5860 O.2 1 0.0000 24 O6 -4.0931 8.1430 15.8448 O.2 1 0.0000 25 O7 -4.6370 5.7901 15.3501 O.2 1 0.0000 26 O8 -4.7140 5.4730 11.8221 O.3 1 0.0000 27 O9 -2.4297 4.5500 7.3464 O.2 1 0.0000 28 O10 -2.3303 2.7789 9.0594 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.3984 4.9959 10.0707 H 1 0.0000 33 H2 -2.3577 3.8522 10.9508 H 1 0.0000 34 H3 -1.4270 5.6366 12.3049 H 1 0.0000 35 H4 -3.4266 5.0721 13.3930 H 1 0.0000 36 H5 -2.9612 7.3380 13.9849 H 1 0.0000 37 H6 -2.6632 8.9369 12.2814 H 1 0.0000 38 H7 -7.1703 11.1035 7.1418 H 1 0.0000 39 H8 -7.8399 9.8241 8.1612 H 1 0.0000 40 H9 -5.4400 5.4547 12.4641 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_24 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -550.200056 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.1434 2.2248 6.8768 P.3 1 0.0000 4 O2 -0.9343 0.9703 7.5561 O.3 1 0.0000 5 C1 -2.2950 1.3680 7.5854 C.3 1 0.0000 6 C2 -3.1537 0.2096 8.0929 C.3 1 0.0000 7 C3 -4.6184 0.5844 8.0387 C.3 1 0.0000 8 C4 -5.1951 -0.2343 9.1670 C.3 1 0.0000 9 C5 -4.0817 -0.1769 10.1999 C.3 1 0.0000 10 O3 -2.8463 -0.0685 9.4675 O.3 1 0.0000 11 N1 -4.2578 0.9874 11.0727 N.ar 1 0.0000 12 C6 -5.2206 1.0515 12.0456 C.ar 1 0.0000 13 C7 -5.0603 2.2898 12.6370 C.ar 1 0.0000 14 N2 -4.0116 2.8617 11.9668 N.ar 1 0.0000 15 C8 -3.5930 1.9678 11.0216 C.ar 1 0.0000 16 C9 -5.8902 2.6762 13.6670 C.ar 1 0.0000 17 N3 -6.8377 1.8047 14.0656 N.ar 1 0.0000 18 C10 -6.9214 0.6183 13.4277 C.ar 1 0.0000 19 N4 -6.1622 0.1699 12.4219 N.ar 1 0.0000 20 N5 -5.8292 3.9396 14.3591 N.3 1 0.0000 21 O4 -6.3888 0.3465 9.6661 O.3 1 0.0000 22 P3 -7.4877 0.1306 8.4812 P.3 1 0.0000 23 O5 -7.7280 -1.3482 8.2829 O.2 1 0.0000 24 O6 -6.9708 0.7325 7.1987 O.2 1 0.0000 25 O7 -8.7837 0.8017 8.8677 O.2 1 0.0000 26 O8 -4.8046 1.9886 8.2654 O.3 1 0.0000 27 O9 -0.8256 2.6097 5.5852 O.2 1 0.0000 28 O10 1.2837 1.8236 6.5921 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.4082 2.2231 8.2514 H 1 0.0000 33 H2 -2.6142 1.6448 6.5814 H 1 0.0000 34 H3 -2.9718 -0.6746 7.4830 H 1 0.0000 35 H4 -5.0625 0.3098 7.0818 H 1 0.0000 36 H5 -5.3915 -1.2577 8.8526 H 1 0.0000 37 H6 -4.0817 -1.0864 10.8025 H 1 0.0000 38 H7 -6.4867 4.1387 15.1132 H 1 0.0000 39 H8 -5.1282 4.6316 14.0954 H 1 0.0000 40 H9 -5.7625 2.1266 8.2098 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_25 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -549.978506 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8289 4.5616 7.1628 P.3 1 0.0000 4 O2 -0.0332 5.4650 6.1133 O.3 1 0.0000 5 C1 0.9248 6.2807 5.4594 C.3 1 0.0000 6 C2 0.2111 7.2474 4.5145 C.3 1 0.0000 7 C3 1.2229 8.0930 3.7729 C.3 1 0.0000 8 C4 0.4493 9.3640 3.5238 C.3 1 0.0000 9 C5 -0.3682 9.4910 4.7986 C.3 1 0.0000 10 O3 -0.6162 8.1506 5.2636 O.3 1 0.0000 11 N1 0.3783 10.2479 5.8078 N.ar 1 0.0000 12 C6 -0.1728 10.6527 6.9952 C.ar 1 0.0000 13 C7 0.8371 11.3251 7.6561 C.ar 1 0.0000 14 N2 1.9095 11.2637 6.8062 N.ar 1 0.0000 15 C8 1.5124 10.5746 5.6947 C.ar 1 0.0000 16 C9 0.6046 11.8723 8.8993 C.ar 1 0.0000 17 N3 -0.6243 11.7160 9.4300 N.ar 1 0.0000 18 C10 -1.5489 11.0460 8.7106 C.ar 1 0.0000 19 N4 -1.4067 10.4908 7.5020 N.ar 1 0.0000 20 N5 1.5699 12.6001 9.6849 N.3 1 0.0000 21 O4 1.3194 10.4719 3.3593 O.3 1 0.0000 22 P3 1.8012 10.3995 1.8034 P.3 1 0.0000 23 O5 2.8950 11.4157 1.5691 O.2 1 0.0000 24 O6 0.6325 10.7012 0.8993 O.2 1 0.0000 25 O7 2.3285 9.0171 1.5031 O.2 1 0.0000 26 O8 2.3847 8.3391 4.5777 O.3 1 0.0000 27 O9 1.4618 5.4606 8.1987 O.2 1 0.0000 28 O10 1.9086 3.8172 6.4152 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.4861 6.8469 6.2024 H 1 0.0000 33 H2 1.6081 5.6526 4.8892 H 1 0.0000 34 H3 -0.3959 6.6847 3.8062 H 1 0.0000 35 H4 1.5235 7.6215 2.8371 H 1 0.0000 36 H5 -0.1922 9.2713 2.6493 H 1 0.0000 37 H6 -1.3125 9.9962 4.5901 H 1 0.0000 38 H7 1.3073 12.9695 10.5988 H 1 0.0000 39 H8 2.5140 12.7431 9.3273 H 1 0.0000 40 H9 2.9653 8.8798 4.0208 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_26 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -549.963239 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.1749 2.2705 7.5455 P.3 1 0.0000 4 O2 -2.2161 2.0542 8.7824 O.3 1 0.0000 5 C1 -2.7614 0.7610 8.5799 C.3 1 0.0000 6 C2 -3.9489 0.5557 9.5205 C.3 1 0.0000 7 C3 -4.3731 -0.8965 9.5142 C.3 1 0.0000 8 C4 -5.8471 -0.7954 9.8191 C.3 1 0.0000 9 C5 -6.2382 0.4689 9.0717 C.3 1 0.0000 10 O3 -5.0765 1.3202 9.0675 O.3 1 0.0000 11 N1 -6.6347 0.1451 7.6982 N.ar 1 0.0000 12 C6 -6.9021 1.1016 6.7541 C.ar 1 0.0000 13 C7 -7.2341 0.4022 5.6097 C.ar 1 0.0000 14 N2 -7.1352 -0.9163 5.9674 N.ar 1 0.0000 15 C8 -6.7577 -0.9575 7.2803 C.ar 1 0.0000 16 C9 -7.5682 1.0807 4.4578 C.ar 1 0.0000 17 N3 -7.5475 2.4276 4.4985 N.ar 1 0.0000 18 C10 -7.2130 3.0251 5.6614 C.ar 1 0.0000 19 N4 -6.8816 2.4435 6.8194 N.ar 1 0.0000 20 N5 -7.9381 0.4686 3.2059 N.3 1 0.0000 21 O4 -6.5529 -1.9224 9.3260 O.3 1 0.0000 22 P3 -7.8847 -2.0254 10.2607 P.3 1 0.0000 23 O5 -8.5167 -3.3870 10.0854 O.2 1 0.0000 24 O6 -8.8694 -0.9579 9.8545 O.2 1 0.0000 25 O7 -7.5003 -1.8337 11.7081 O.2 1 0.0000 26 O8 -4.1460 -1.4990 8.2324 O.3 1 0.0000 27 O9 -1.9469 2.6032 6.2904 O.2 1 0.0000 28 O10 -0.3830 1.0039 7.3286 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.0957 0.6665 7.5470 H 1 0.0000 33 H2 -2.0003 0.0095 8.7855 H 1 0.0000 34 H3 -3.6724 0.8594 10.5296 H 1 0.0000 35 H4 -3.8475 -1.4662 10.2807 H 1 0.0000 36 H5 -6.0236 -0.6941 10.8884 H 1 0.0000 37 H6 -7.0651 0.9655 9.5815 H 1 0.0000 38 H7 -8.1693 1.0532 2.4025 H 1 0.0000 39 H8 -7.9664 -0.5474 3.1243 H 1 0.0000 40 H9 -4.4443 -2.4161 8.3302 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_27 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -549.907061 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.9050 4.3901 7.0487 P.3 1 0.0000 4 O2 1.8686 5.2117 8.0769 O.3 1 0.0000 5 C1 2.1321 6.4437 7.4262 C.3 1 0.0000 6 C2 2.8667 7.3799 8.3858 C.3 1 0.0000 7 C3 3.0262 8.7475 7.7589 C.3 1 0.0000 8 C4 4.2968 9.2434 8.4037 C.3 1 0.0000 9 C5 5.1227 7.9707 8.4938 C.3 1 0.0000 10 O3 4.1891 6.8844 8.6445 O.3 1 0.0000 11 N1 5.9159 7.7923 7.2742 N.ar 1 0.0000 12 C6 6.6147 6.6459 7.0001 C.ar 1 0.0000 13 C7 7.2193 6.8701 5.7782 C.ar 1 0.0000 14 N2 6.8284 8.1342 5.4240 N.ar 1 0.0000 15 C8 6.0246 8.6093 6.4220 C.ar 1 0.0000 16 C9 8.0136 5.8971 5.2114 C.ar 1 0.0000 17 N3 8.1614 4.7404 5.8868 N.ar 1 0.0000 18 C10 7.5344 4.6114 7.0749 C.ar 1 0.0000 19 N4 6.7535 5.5036 7.6940 N.ar 1 0.0000 20 N5 8.7019 6.0117 3.9497 N.3 1 0.0000 21 O4 4.9385 10.2157 7.5948 O.3 1 0.0000 22 P3 4.6415 11.6383 8.3336 P.3 1 0.0000 23 O5 5.2374 11.6167 9.7224 O.2 1 0.0000 24 O6 3.1522 11.8556 8.4288 O.2 1 0.0000 25 O7 5.2656 12.7592 7.5378 O.2 1 0.0000 26 O8 3.1668 8.6535 6.3345 O.3 1 0.0000 27 O9 1.7491 3.4844 6.1832 O.2 1 0.0000 28 O10 0.1555 5.3663 6.1747 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.7519 6.2643 6.5480 H 1 0.0000 33 H2 1.1921 6.9011 7.1201 H 1 0.0000 34 H3 2.3082 7.4594 9.3179 H 1 0.0000 35 H4 2.1815 9.3939 7.9979 H 1 0.0000 36 H5 4.1028 9.6605 9.3902 H 1 0.0000 37 H6 5.7881 8.0156 9.3571 H 1 0.0000 38 H7 9.2692 5.2360 3.6074 H 1 0.0000 39 H8 8.6196 6.8668 3.4003 H 1 0.0000 40 H9 3.2600 9.5693 6.0308 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_28 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -549.473390 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.7238 3.2180 8.2567 P.3 1 0.0000 4 O2 -2.0647 3.8429 9.7244 O.3 1 0.0000 5 C1 -3.0518 2.9824 10.2683 C.3 1 0.0000 6 C2 -3.5220 3.5331 11.6146 C.3 1 0.0000 7 C3 -2.6703 4.7162 12.0194 C.3 1 0.0000 8 C4 -2.7291 4.6462 13.5252 C.3 1 0.0000 9 C5 -2.7187 3.1467 13.7722 C.3 1 0.0000 10 O3 -3.3650 2.5384 12.6379 O.3 1 0.0000 11 N1 -1.3410 2.6608 13.8917 N.ar 1 0.0000 12 C6 -0.6097 2.7680 15.0456 C.ar 1 0.0000 13 C7 0.6167 2.2022 14.7546 C.ar 1 0.0000 14 N2 0.5137 1.8023 13.4486 N.ar 1 0.0000 15 C8 -0.7390 2.1356 13.0156 C.ar 1 0.0000 16 C9 1.6016 2.1546 15.7172 C.ar 1 0.0000 17 N3 1.3141 2.6671 16.9301 N.ar 1 0.0000 18 C10 0.0899 3.2016 17.1224 C.ar 1 0.0000 19 N4 -0.9157 3.2907 16.2450 N.ar 1 0.0000 20 N5 2.9196 1.5987 15.5364 N.3 1 0.0000 21 O4 -1.6001 5.2712 14.1136 O.3 1 0.0000 22 P3 -2.0022 6.8475 14.2221 P.3 1 0.0000 23 O5 -0.7547 7.6928 14.1067 O.2 1 0.0000 24 O6 -2.6651 7.1081 15.5514 O.2 1 0.0000 25 O7 -2.9536 7.2027 13.1050 O.2 1 0.0000 26 O8 -1.3246 4.5754 11.5430 O.3 1 0.0000 27 O9 -2.6017 3.8714 7.2154 O.2 1 0.0000 28 O10 -1.9826 1.7309 8.2719 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.8981 2.9237 9.5843 H 1 0.0000 33 H2 -2.6292 1.9884 10.4095 H 1 0.0000 34 H3 -4.5669 3.8330 11.5419 H 1 0.0000 35 H4 -3.0899 5.6517 11.6489 H 1 0.0000 36 H5 -3.6396 5.1044 13.9070 H 1 0.0000 37 H6 -3.2672 2.9131 14.6859 H 1 0.0000 38 H7 3.5852 1.6063 16.3094 H 1 0.0000 39 H8 3.1841 1.1972 14.6372 H 1 0.0000 40 H9 -0.8659 5.3730 11.8482 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_29 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -549.419028 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.9512 4.2276 6.9570 P.3 1 0.0000 4 O2 0.2058 5.2789 5.9570 O.3 1 0.0000 5 C1 0.0732 6.4715 6.7125 C.3 1 0.0000 6 C2 -0.5059 7.5743 5.8262 C.3 1 0.0000 7 C3 -0.5179 8.8899 6.5731 C.3 1 0.0000 8 C4 -1.6938 9.5973 5.9464 C.3 1 0.0000 9 C5 -2.6665 8.4519 5.7188 C.3 1 0.0000 10 O3 -1.8691 7.2743 5.4907 O.3 1 0.0000 11 N1 -3.5186 8.2670 6.8970 N.ar 1 0.0000 12 C6 -4.2417 7.1252 7.1228 C.ar 1 0.0000 13 C7 -4.9013 7.3409 8.3174 C.ar 1 0.0000 14 N2 -4.5144 8.5959 8.7062 N.ar 1 0.0000 15 C8 -3.6590 9.0745 7.7537 C.ar 1 0.0000 16 C9 -5.7319 6.3698 8.8333 C.ar 1 0.0000 17 N3 -5.8597 5.2233 8.1366 N.ar 1 0.0000 18 C10 -5.1783 5.1022 6.9779 C.ar 1 0.0000 19 N4 -4.3595 5.9933 6.4083 N.ar 1 0.0000 20 N5 -6.4781 6.4763 10.0624 N.3 1 0.0000 21 O4 -2.2393 10.5668 6.8261 O.3 1 0.0000 22 P3 -1.2723 11.8697 6.6661 P.3 1 0.0000 23 O5 -1.8317 13.0129 7.4812 O.2 1 0.0000 24 O6 -1.2056 12.2726 5.2144 O.2 1 0.0000 25 O7 0.1136 11.5323 7.1608 O.2 1 0.0000 26 O8 -0.7196 8.6881 7.9789 O.3 1 0.0000 27 O9 1.9372 4.9726 7.8258 O.2 1 0.0000 28 O10 1.6834 3.1908 6.1400 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.5950 6.2942 7.5550 H 1 0.0000 33 H2 1.0508 6.7778 7.0824 H 1 0.0000 34 H3 0.0910 7.6654 4.9194 H 1 0.0000 35 H4 0.4081 9.4434 6.4156 H 1 0.0000 36 H5 -1.4149 10.0727 5.0078 H 1 0.0000 37 H6 -3.2902 8.6568 4.8475 H 1 0.0000 38 H7 -7.0691 5.7027 10.3672 H 1 0.0000 39 H8 -6.4130 7.3234 10.6261 H 1 0.0000 40 H9 -0.7100 9.5777 8.3638 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_30 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -549.104402 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.5442 2.1309 7.0937 P.3 1 0.0000 4 O2 -1.5436 1.2230 8.0091 O.3 1 0.0000 5 C1 -1.5464 -0.0537 7.3921 C.3 1 0.0000 6 C2 -2.4798 -0.9890 8.1608 C.3 1 0.0000 7 C3 -2.2590 -2.4202 7.7228 C.3 1 0.0000 8 C4 -3.6190 -3.0324 7.9497 C.3 1 0.0000 9 C5 -4.5469 -1.8931 7.5612 C.3 1 0.0000 10 O3 -3.8489 -0.6713 7.8684 O.3 1 0.0000 11 N1 -4.8557 -1.9547 6.1297 N.ar 1 0.0000 12 C6 -5.7625 -1.1237 5.5258 C.ar 1 0.0000 13 C7 -5.7664 -1.4931 4.1945 C.ar 1 0.0000 14 N2 -4.8580 -2.5152 4.1150 N.ar 1 0.0000 15 C8 -4.3563 -2.7161 5.3703 C.ar 1 0.0000 16 C9 -6.5896 -0.8445 3.2998 C.ar 1 0.0000 17 N3 -7.3660 0.1499 3.7738 N.ar 1 0.0000 18 C10 -7.2973 0.4401 5.0900 C.ar 1 0.0000 19 N4 -6.5327 -0.1405 6.0214 N.ar 1 0.0000 20 N5 -6.6899 -1.1398 1.8921 N.3 1 0.0000 21 O4 -3.8191 -4.1637 7.1180 O.3 1 0.0000 22 P3 -2.9014 -5.3379 7.7790 P.3 1 0.0000 23 O5 -1.5131 -5.2847 7.1841 O.2 1 0.0000 24 O6 -3.5203 -6.6829 7.4921 O.2 1 0.0000 25 O7 -2.8153 -5.1297 9.2719 O.2 1 0.0000 26 O8 -1.8803 -2.4887 6.3410 O.3 1 0.0000 27 O9 -1.2345 2.4887 5.7986 O.2 1 0.0000 28 O10 0.7120 1.3489 6.7951 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.8941 0.0417 6.3637 H 1 0.0000 33 H2 -0.5366 -0.4621 7.3977 H 1 0.0000 34 H3 -2.2938 -0.8930 9.2300 H 1 0.0000 35 H4 -1.4977 -2.9080 8.3319 H 1 0.0000 36 H5 -3.7557 -3.3171 8.9913 H 1 0.0000 37 H6 -5.4726 -1.9506 8.1357 H 1 0.0000 38 H7 -7.3286 -0.6040 1.3043 H 1 0.0000 39 H8 -6.1212 -1.8821 1.4856 H 1 0.0000 40 H9 -1.7622 -3.4336 6.1600 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_31 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -548.991429 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.3261 4.4668 8.4865 P.3 1 0.0000 4 O2 -2.4417 4.7381 7.3278 O.3 1 0.0000 5 C1 -3.2178 3.5523 7.2820 C.3 1 0.0000 6 C2 -4.3064 3.6965 6.2184 C.3 1 0.0000 7 C3 -5.2894 2.5510 6.3208 C.3 1 0.0000 8 C4 -5.7674 2.4177 4.8961 C.3 1 0.0000 9 C5 -4.5015 2.7148 4.1093 C.3 1 0.0000 10 O3 -3.7273 3.6313 4.9063 O.3 1 0.0000 11 N1 -3.7456 1.4805 3.8778 N.ar 1 0.0000 12 C6 -2.5036 1.4639 3.2991 C.ar 1 0.0000 13 C7 -2.1369 0.1325 3.2594 C.ar 1 0.0000 14 N2 -3.1929 -0.5355 3.8207 N.ar 1 0.0000 15 C8 -4.1303 0.3969 4.1667 C.ar 1 0.0000 16 C9 -0.9222 -0.2340 2.7219 C.ar 1 0.0000 17 N3 -0.1246 0.7471 2.2556 N.ar 1 0.0000 18 C10 -0.5670 2.0196 2.3340 C.ar 1 0.0000 19 N4 -1.7277 2.4575 2.8341 N.ar 1 0.0000 20 N5 -0.4290 -1.5848 2.6172 N.3 1 0.0000 21 O4 -6.2398 1.1067 4.6326 O.3 1 0.0000 22 P3 -7.7165 1.0466 5.3211 P.3 1 0.0000 23 O5 -8.3853 -0.2600 4.9610 O.2 1 0.0000 24 O6 -8.5541 2.1955 4.8185 O.2 1 0.0000 25 O7 -7.5771 1.1416 6.8214 O.2 1 0.0000 26 O8 -4.6444 1.3506 6.7688 O.3 1 0.0000 27 O9 -1.9846 3.8039 9.6734 O.2 1 0.0000 28 O10 -0.7191 5.7803 8.9162 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.5753 2.7082 7.0321 H 1 0.0000 33 H2 -3.6791 3.3823 8.2540 H 1 0.0000 34 H3 -4.8241 4.6457 6.3518 H 1 0.0000 35 H4 -6.1116 2.7936 6.9942 H 1 0.0000 36 H5 -6.5511 3.1393 4.6729 H 1 0.0000 37 H6 -4.7537 3.1718 3.1513 H 1 0.0000 38 H7 0.4868 -1.7613 2.2038 H 1 0.0000 39 H8 -0.9949 -2.3616 2.9578 H 1 0.0000 40 H9 -5.3486 0.6854 6.8028 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_32 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -548.705431 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8289 4.5616 7.1628 P.3 1 0.0000 4 O2 0.0098 5.3361 5.9838 O.3 1 0.0000 5 C1 -1.0614 5.9856 6.6481 C.3 1 0.0000 6 C2 -1.9044 6.7510 5.6282 C.3 1 0.0000 7 C3 -2.9319 7.6050 6.3379 C.3 1 0.0000 8 C4 -4.0493 7.6600 5.3258 C.3 1 0.0000 9 C5 -4.0024 6.2636 4.7276 C.3 1 0.0000 10 O3 -2.6300 5.8322 4.7973 O.3 1 0.0000 11 N1 -4.8595 5.3538 5.4932 N.ar 1 0.0000 12 C6 -6.2225 5.4832 5.5489 C.ar 1 0.0000 13 C7 -6.6547 4.4499 6.3579 C.ar 1 0.0000 14 N2 -5.5105 3.7879 6.7168 N.ar 1 0.0000 15 C8 -4.4610 4.4331 6.1250 C.ar 1 0.0000 16 C9 -7.9977 4.2975 6.6259 C.ar 1 0.0000 17 N3 -8.8497 5.1794 6.0668 N.ar 1 0.0000 18 C10 -8.3366 6.1579 5.2919 C.ar 1 0.0000 19 N4 -7.0530 6.3775 4.9867 N.ar 1 0.0000 20 N5 -8.5717 3.2682 7.4566 N.3 1 0.0000 21 O4 -5.2977 7.9090 5.9510 O.3 1 0.0000 22 P3 -5.1808 9.4282 6.5311 P.3 1 0.0000 23 O5 -4.9285 10.3839 5.3879 O.2 1 0.0000 24 O6 -4.0390 9.5062 7.5131 O.2 1 0.0000 25 O7 -6.4689 9.8035 7.2234 O.2 1 0.0000 26 O8 -3.3648 6.9902 7.5596 O.3 1 0.0000 27 O9 1.3271 5.5677 8.1735 O.2 1 0.0000 28 O10 2.0035 3.8295 6.5602 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.6821 5.2420 7.1475 H 1 0.0000 33 H2 -0.6631 6.6809 7.3860 H 1 0.0000 34 H3 -1.2570 7.3777 5.0158 H 1 0.0000 35 H4 -2.5408 8.5999 6.5517 H 1 0.0000 36 H5 -3.8616 8.4210 4.5706 H 1 0.0000 37 H6 -4.3351 6.2890 3.6890 H 1 0.0000 38 H7 -9.5814 3.2328 7.5978 H 1 0.0000 39 H8 -7.9684 2.5762 7.9002 H 1 0.0000 40 H9 -4.0117 7.6068 7.9350 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_33 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -548.149899 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.2710 5.0541 7.7045 P.3 1 0.0000 4 O2 -0.4192 5.6431 6.3490 O.3 1 0.0000 5 C1 -1.6119 6.2714 6.7887 C.3 1 0.0000 6 C2 -2.6927 5.2136 7.0118 C.3 1 0.0000 7 C3 -4.0225 5.8787 7.2913 C.3 1 0.0000 8 C4 -4.7082 4.8574 8.1646 C.3 1 0.0000 9 C5 -3.5510 4.3202 8.9905 C.3 1 0.0000 10 O3 -2.3755 4.4179 8.1639 O.3 1 0.0000 11 N1 -3.3824 5.1182 10.2084 N.ar 1 0.0000 12 C6 -2.6952 4.6686 11.3053 C.ar 1 0.0000 13 C7 -2.7626 5.6973 12.2253 C.ar 1 0.0000 14 N2 -3.4849 6.6775 11.5979 N.ar 1 0.0000 15 C8 -3.8161 6.2116 10.3565 C.ar 1 0.0000 16 C9 -2.1651 5.5608 13.4595 C.ar 1 0.0000 17 N3 -1.5198 4.4059 13.7162 N.ar 1 0.0000 18 C10 -1.5078 3.4557 12.7579 C.ar 1 0.0000 19 N4 -2.0634 3.5066 11.5422 N.ar 1 0.0000 20 N5 -2.1704 6.5546 14.5040 N.3 1 0.0000 21 O4 -5.6903 5.4625 8.9896 O.3 1 0.0000 22 P3 -7.1123 4.8789 8.4461 P.3 1 0.0000 23 O5 -7.0085 3.3806 8.2778 O.2 1 0.0000 24 O6 -7.4426 5.5124 7.1180 O.2 1 0.0000 25 O7 -8.2013 5.1972 9.4422 O.2 1 0.0000 26 O8 -3.8463 7.1226 7.9837 O.3 1 0.0000 27 O9 -0.1948 5.8574 8.8960 O.2 1 0.0000 28 O10 1.7727 5.1529 7.5868 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.4206 6.7980 7.7234 H 1 0.0000 33 H2 -1.9479 6.9813 6.0340 H 1 0.0000 34 H3 -2.7708 4.5793 6.1294 H 1 0.0000 35 H4 -4.5800 6.0522 6.3707 H 1 0.0000 36 H5 -5.1675 4.0715 7.5677 H 1 0.0000 37 H6 -3.7341 3.2791 9.2603 H 1 0.0000 38 H7 -1.6987 6.3654 15.3885 H 1 0.0000 39 H8 -2.6437 7.4457 14.3570 H 1 0.0000 40 H9 -4.7433 7.4666 8.1131 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_34 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -547.241188 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.7820 4.6408 7.2229 P.3 1 0.0000 4 O2 1.1036 5.7997 8.3247 O.3 1 0.0000 5 C1 1.6186 6.8864 7.5734 C.3 1 0.0000 6 C2 2.0504 8.0035 8.5234 C.3 1 0.0000 7 C3 2.6265 9.1612 7.7381 C.3 1 0.0000 8 C4 3.6073 9.7514 8.7208 C.3 1 0.0000 9 C5 4.1500 8.5100 9.4094 C.3 1 0.0000 10 O3 3.0893 7.5358 9.3969 O.3 1 0.0000 11 N1 5.3178 7.9975 8.6868 N.ar 1 0.0000 12 C6 6.4988 8.6863 8.5941 C.ar 1 0.0000 13 C7 7.3340 7.8799 7.8451 C.ar 1 0.0000 14 N2 6.5800 6.7739 7.5542 N.ar 1 0.0000 15 C8 5.3512 6.9542 8.1248 C.ar 1 0.0000 16 C9 8.6179 8.2910 7.5594 C.ar 1 0.0000 17 N3 9.0125 9.4859 8.0418 N.ar 1 0.0000 18 C10 8.1273 10.2064 8.7620 C.ar 1 0.0000 19 N4 6.8686 9.8835 9.0792 N.ar 1 0.0000 20 N5 9.5801 7.5467 6.7856 N.3 1 0.0000 21 O4 4.6387 10.4613 8.0546 O.3 1 0.0000 22 P3 3.8869 11.7158 7.3341 P.3 1 0.0000 23 O5 3.0195 11.2016 6.2084 O.2 1 0.0000 24 O6 4.9157 12.6696 6.7809 O.2 1 0.0000 25 O7 3.0242 12.4335 8.3441 O.2 1 0.0000 26 O8 3.2890 8.7053 6.5502 O.3 1 0.0000 27 O9 2.0765 4.0196 6.7536 O.2 1 0.0000 28 O10 0.0619 5.2532 6.0459 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 2.4778 6.5508 6.9931 H 1 0.0000 33 H2 0.8484 7.2594 6.8995 H 1 0.0000 34 H3 1.1936 8.3382 9.1072 H 1 0.0000 35 H4 1.8533 9.8808 7.4684 H 1 0.0000 36 H5 3.1091 10.4113 9.4286 H 1 0.0000 37 H6 4.4321 8.7440 10.4370 H 1 0.0000 38 H7 10.5113 7.9314 6.6257 H 1 0.0000 39 H8 9.3296 6.6362 6.4007 H 1 0.0000 40 H9 3.6178 9.5104 6.1220 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_35 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -546.893411 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.4027 2.1493 7.0114 P.3 1 0.0000 4 O2 -1.3264 1.1019 7.8543 O.3 1 0.0000 5 C1 -1.4909 -0.0143 6.9954 C.3 1 0.0000 6 C2 -2.7503 -0.7833 7.3948 C.3 1 0.0000 7 C3 -3.1541 -0.4233 8.8077 C.3 1 0.0000 8 C4 -3.8370 -1.6860 9.2715 C.3 1 0.0000 9 C5 -2.9942 -2.7628 8.6082 C.3 1 0.0000 10 O3 -2.4918 -2.1955 7.3834 O.3 1 0.0000 11 N1 -1.8824 -3.1483 9.4821 N.ar 1 0.0000 12 C6 -2.0560 -3.8620 10.6389 C.ar 1 0.0000 13 C7 -0.7879 -4.0199 11.1642 C.ar 1 0.0000 14 N2 0.0383 -3.3868 10.2738 N.ar 1 0.0000 15 C8 -0.7455 -2.8849 9.2731 C.ar 1 0.0000 16 C9 -0.6107 -4.7007 12.3492 C.ar 1 0.0000 17 N3 -1.7076 -5.2005 12.9519 N.ar 1 0.0000 18 C10 -2.9060 -4.9953 12.3663 C.ar 1 0.0000 19 N4 -3.1637 -4.3456 11.2258 N.ar 1 0.0000 20 N5 0.6554 -4.9262 13.0011 N.3 1 0.0000 21 O4 -3.7989 -1.8020 10.6845 O.3 1 0.0000 22 P3 -4.9990 -0.8357 11.2174 P.3 1 0.0000 23 O5 -4.7267 -0.4413 12.6508 O.2 1 0.0000 24 O6 -6.3121 -1.5733 11.1396 O.2 1 0.0000 25 O7 -5.0650 0.4051 10.3599 O.2 1 0.0000 26 O8 -2.0075 -0.1236 9.6159 O.3 1 0.0000 27 O9 -1.1036 2.5153 5.7244 O.2 1 0.0000 28 O10 0.9256 1.5054 6.6957 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.5875 0.3315 5.9664 H 1 0.0000 33 H2 -0.6236 -0.6679 7.0791 H 1 0.0000 34 H3 -3.5582 -0.5455 6.7036 H 1 0.0000 35 H4 -3.8382 0.4254 8.8201 H 1 0.0000 36 H5 -4.8699 -1.7250 8.9304 H 1 0.0000 37 H6 -3.6073 -3.6388 8.3917 H 1 0.0000 38 H7 0.6902 -5.4444 13.8791 H 1 0.0000 39 H8 1.5143 -4.5694 12.5832 H 1 0.0000 40 H9 -2.3666 0.0933 10.4897 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_36 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -546.582433 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.0357 2.2029 7.4316 P.3 1 0.0000 4 O2 -1.7691 2.5290 6.0115 O.3 1 0.0000 5 C1 -2.8682 3.3587 6.3492 C.3 1 0.0000 6 C2 -3.8252 3.4456 5.1603 C.3 1 0.0000 7 C3 -4.9672 4.3855 5.4788 C.3 1 0.0000 8 C4 -6.0861 3.8167 4.6419 C.3 1 0.0000 9 C5 -5.8291 2.3223 4.7449 C.3 1 0.0000 10 O3 -4.4063 2.1592 4.8983 O.3 1 0.0000 11 N1 -6.5314 1.7645 5.9042 N.ar 1 0.0000 12 C6 -6.7648 0.4233 6.0606 C.ar 1 0.0000 13 C7 -7.4406 0.3076 7.2601 C.ar 1 0.0000 14 N2 -7.5528 1.5926 7.7209 N.ar 1 0.0000 15 C8 -6.9556 2.4106 6.8032 C.ar 1 0.0000 16 C9 -7.8341 -0.9323 7.7147 C.ar 1 0.0000 17 N3 -7.5274 -2.0020 6.9545 N.ar 1 0.0000 18 C10 -6.8668 -1.7926 5.7964 C.ar 1 0.0000 19 N4 -6.4546 -0.6281 5.2835 N.ar 1 0.0000 20 N5 -8.5481 -1.1835 8.9418 N.3 1 0.0000 21 O4 -7.3540 4.1576 5.1782 O.3 1 0.0000 22 P3 -8.4016 3.9425 3.9476 P.3 1 0.0000 23 O5 -8.7050 5.2776 3.3076 O.2 1 0.0000 24 O6 -9.6781 3.3350 4.4728 O.2 1 0.0000 25 O7 -7.7894 3.0215 2.9199 O.2 1 0.0000 26 O8 -5.2927 4.3538 6.8755 O.3 1 0.0000 27 O9 -0.1262 1.0083 7.2654 O.2 1 0.0000 28 O10 -2.0804 1.8983 8.4778 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.3914 2.9358 7.2065 H 1 0.0000 33 H2 -2.5074 4.3556 6.5994 H 1 0.0000 34 H3 -3.2856 3.7981 4.2819 H 1 0.0000 35 H4 -4.7322 5.4086 5.1845 H 1 0.0000 36 H5 -6.0223 4.1595 3.6108 H 1 0.0000 37 H6 -6.1684 1.8198 3.8378 H 1 0.0000 38 H7 -8.7977 -2.1388 9.1986 H 1 0.0000 39 H8 -8.8012 -0.4069 9.5521 H 1 0.0000 40 H9 -6.0243 4.9817 6.9766 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_37 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -546.017125 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.9400 4.2751 6.9823 P.3 1 0.0000 4 O2 1.8779 3.1860 6.2109 O.3 1 0.0000 5 C1 0.9699 2.3512 5.5114 C.3 1 0.0000 6 C2 0.5293 1.2035 6.4200 C.3 1 0.0000 7 C3 0.2813 -0.0437 5.6003 C.3 1 0.0000 8 C4 -0.7735 -0.7511 6.4143 C.3 1 0.0000 9 C5 -1.6065 0.4109 6.9298 C.3 1 0.0000 10 O3 -0.7113 1.5311 7.0641 O.3 1 0.0000 11 N1 -2.6777 0.7286 5.9811 N.ar 1 0.0000 12 C6 -3.6991 1.5945 6.2719 C.ar 1 0.0000 13 C7 -4.4875 1.6234 5.1377 C.ar 1 0.0000 14 N2 -3.8681 0.7713 4.2623 N.ar 1 0.0000 15 C8 -2.7594 0.2750 4.8887 C.ar 1 0.0000 16 C9 -5.6198 2.4080 5.1031 C.ar 1 0.0000 17 N3 -5.9091 3.1351 6.2003 N.ar 1 0.0000 18 C10 -5.0823 3.0421 7.2628 C.ar 1 0.0000 19 N4 -3.9719 2.3054 7.3790 N.ar 1 0.0000 20 N5 -6.5248 2.5189 3.9861 N.3 1 0.0000 21 O4 -1.5497 -1.6205 5.6062 O.3 1 0.0000 22 P3 -0.7402 -3.0356 5.6146 P.3 1 0.0000 23 O5 -1.4420 -4.0207 4.7085 O.2 1 0.0000 24 O6 -0.6995 -3.5846 7.0187 O.2 1 0.0000 25 O7 0.6682 -2.8133 5.1182 O.2 1 0.0000 26 O8 -0.2030 0.2828 4.2901 O.3 1 0.0000 27 O9 0.2275 5.1353 5.9654 O.2 1 0.0000 28 O10 1.8028 5.1464 7.8626 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 0.0984 2.9337 5.2133 H 1 0.0000 33 H2 1.4572 1.9470 4.6250 H 1 0.0000 34 H3 1.2992 1.0125 7.1667 H 1 0.0000 35 H4 1.1855 -0.6464 5.5127 H 1 0.0000 36 H5 -0.3294 -1.3142 7.2332 H 1 0.0000 37 H6 -2.0412 0.1602 7.8986 H 1 0.0000 38 H7 -7.3404 3.1282 4.0509 H 1 0.0000 39 H8 -6.3477 1.9900 3.1326 H 1 0.0000 40 H9 -0.3278 -0.5713 3.8490 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_38 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -545.690717 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5431 4.1178 8.4891 P.3 1 0.0000 4 O2 -2.6301 4.2670 7.2820 O.3 1 0.0000 5 C1 -2.4510 5.5843 6.7889 C.3 1 0.0000 6 C2 -0.9983 5.7715 6.3512 C.3 1 0.0000 7 C3 -0.7540 7.2122 5.9594 C.3 1 0.0000 8 C4 0.3414 7.0776 4.9309 C.3 1 0.0000 9 C5 -0.0512 5.7944 4.2175 C.3 1 0.0000 10 O3 -0.7250 4.9728 5.1899 O.3 1 0.0000 11 N1 -0.9468 6.0902 3.0956 N.ar 1 0.0000 12 C6 -0.4926 6.4117 1.8434 C.ar 1 0.0000 13 C7 -1.6287 6.6148 1.0838 C.ar 1 0.0000 14 N2 -2.6683 6.3955 1.9483 N.ar 1 0.0000 15 C8 -2.1304 6.0776 3.1638 C.ar 1 0.0000 16 C9 -1.5185 6.9638 -0.2447 C.ar 1 0.0000 17 N3 -0.2780 7.0860 -0.7570 N.ar 1 0.0000 18 C10 0.7736 6.8705 0.0610 C.ar 1 0.0000 19 N4 0.7533 6.5346 1.3555 N.ar 1 0.0000 20 N5 -2.6234 7.2087 -1.1380 N.3 1 0.0000 21 O4 0.3473 8.1799 4.0385 O.3 1 0.0000 22 P3 1.4034 9.2392 4.6871 P.3 1 0.0000 23 O5 0.6986 10.0755 5.7302 O.2 1 0.0000 24 O6 1.9452 10.1380 3.6040 O.2 1 0.0000 25 O7 2.5404 8.4852 5.3335 O.2 1 0.0000 26 O8 -1.9315 7.8038 5.3926 O.3 1 0.0000 27 O9 -2.0963 3.1998 9.5536 O.2 1 0.0000 28 O10 -1.2690 5.4758 9.0884 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.1107 5.7448 5.9365 H 1 0.0000 33 H2 -2.6899 6.3014 7.5732 H 1 0.0000 34 H3 -0.3320 5.4879 7.1652 H 1 0.0000 35 H4 -0.4259 7.8049 6.8135 H 1 0.0000 36 H5 1.3178 6.9857 5.4030 H 1 0.0000 37 H6 0.8389 5.2835 3.8474 H 1 0.0000 38 H7 -2.4452 7.4620 -2.1100 H 1 0.0000 39 H8 -3.5812 7.1269 -0.7979 H 1 0.0000 40 H9 -1.6765 8.7142 5.1787 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_39 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -545.535905 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.2136 2.1990 6.9112 P.3 1 0.0000 4 O2 -1.0710 2.5710 5.5744 O.3 1 0.0000 5 C1 -0.4854 3.7659 5.0847 C.3 1 0.0000 6 C2 -1.3749 4.3587 3.9918 C.3 1 0.0000 7 C3 -0.7518 5.6230 3.4420 C.3 1 0.0000 8 C4 -1.9644 6.4101 3.0109 C.3 1 0.0000 9 C5 -2.9700 6.0601 4.0954 C.3 1 0.0000 10 O3 -2.6503 4.7274 4.5382 O.3 1 0.0000 11 N1 -2.8633 7.0046 5.2113 N.ar 1 0.0000 12 C6 -3.5338 6.8394 6.3949 C.ar 1 0.0000 13 C7 -3.1736 7.9228 7.1729 C.ar 1 0.0000 14 N2 -2.3149 8.6447 6.3869 N.ar 1 0.0000 15 C8 -2.1957 7.9842 5.1964 C.ar 1 0.0000 16 C9 -3.6877 8.0624 8.4437 C.ar 1 0.0000 17 N3 -4.5324 7.1087 8.8835 N.ar 1 0.0000 18 C10 -4.8288 6.0874 8.0526 C.ar 1 0.0000 19 N4 -4.3789 5.8808 6.8100 N.ar 1 0.0000 20 N5 -3.3958 9.1467 9.3480 N.3 1 0.0000 21 O4 -1.6938 7.8022 2.9917 O.3 1 0.0000 22 P3 -2.8098 8.4326 1.9840 P.3 1 0.0000 23 O5 -4.1719 8.3595 2.6348 O.2 1 0.0000 24 O6 -2.8254 7.6490 0.6956 O.2 1 0.0000 25 O7 -2.4694 9.8746 1.6941 O.2 1 0.0000 26 O8 -0.0105 6.3197 4.4533 O.3 1 0.0000 27 O9 1.1902 1.8061 6.5153 O.2 1 0.0000 28 O10 -0.8756 1.0469 7.6276 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.3865 4.4817 5.9005 H 1 0.0000 33 H2 0.4988 3.5460 4.6731 H 1 0.0000 34 H3 -1.5070 3.6298 3.1929 H 1 0.0000 35 H4 -0.0977 5.4073 2.5970 H 1 0.0000 36 H5 -2.3133 6.0930 2.0299 H 1 0.0000 37 H6 -3.9829 6.0880 3.6911 H 1 0.0000 38 H7 -3.8238 9.1662 10.2739 H 1 0.0000 39 H8 -2.7609 9.8916 9.0621 H 1 0.0000 40 H9 0.3459 7.1033 4.0077 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_40 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -545.186500 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6270 3.9163 8.4644 P.3 1 0.0000 4 O2 -2.4601 2.5739 8.8702 O.3 1 0.0000 5 C1 -3.7979 3.0113 9.0419 C.3 1 0.0000 6 C2 -4.7026 1.8023 9.2804 C.3 1 0.0000 7 C3 -6.0488 2.2543 9.8024 C.3 1 0.0000 8 C4 -6.4773 1.0713 10.6347 C.3 1 0.0000 9 C5 -5.1590 0.6159 11.2385 C.3 1 0.0000 10 O3 -4.1328 0.9487 10.2842 O.3 1 0.0000 11 N1 -4.9153 1.3081 12.5074 N.ar 1 0.0000 12 C6 -3.8500 1.0219 13.3204 C.ar 1 0.0000 13 C7 -3.9739 1.8764 14.3990 C.ar 1 0.0000 14 N2 -5.1048 2.6038 14.1378 N.ar 1 0.0000 15 C8 -5.6048 2.1688 12.9425 C.ar 1 0.0000 16 C9 -3.0486 1.8398 15.4195 C.ar 1 0.0000 17 N3 -2.0363 0.9567 15.3126 N.ar 1 0.0000 18 C10 -1.9975 0.1601 14.2239 C.ar 1 0.0000 19 N4 -2.8533 0.1294 13.1964 N.ar 1 0.0000 20 N5 -3.0710 2.6715 16.5970 N.3 1 0.0000 21 O4 -7.3973 1.4577 11.6426 O.3 1 0.0000 22 P3 -8.0971 0.0672 12.1272 P.3 1 0.0000 23 O5 -8.6924 -0.6387 10.9307 O.2 1 0.0000 24 O6 -9.1865 0.3722 13.1245 O.2 1 0.0000 25 O7 -7.0595 -0.8221 12.7689 O.2 1 0.0000 26 O8 -5.9253 3.4379 10.6032 O.3 1 0.0000 27 O9 -1.4649 4.7951 9.6823 O.2 1 0.0000 28 O10 -2.3803 4.6708 7.3959 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -3.8528 3.6809 9.8999 H 1 0.0000 33 H2 -4.1251 3.5396 8.1473 H 1 0.0000 34 H3 -4.8292 1.2514 8.3491 H 1 0.0000 35 H4 -6.7480 2.4398 8.9868 H 1 0.0000 36 H5 -6.9199 0.2924 10.0164 H 1 0.0000 37 H6 -5.1768 -0.4614 11.4095 H 1 0.0000 38 H7 -2.3402 2.5746 17.3021 H 1 0.0000 39 H8 -3.8157 3.3566 16.7227 H 1 0.0000 40 H9 -6.8293 3.6452 10.8851 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_41 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -544.788832 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.8289 4.5616 7.1628 P.3 1 0.0000 4 O2 0.1707 5.0211 5.7428 O.3 1 0.0000 5 C1 1.2509 5.5526 4.9936 C.3 1 0.0000 6 C2 0.9184 5.4865 3.5029 C.3 1 0.0000 7 C3 2.1915 5.4259 2.6877 C.3 1 0.0000 8 C4 1.7722 6.0890 1.3991 C.3 1 0.0000 9 C5 0.8331 7.1764 1.8945 C.3 1 0.0000 10 O3 0.2219 6.6749 3.0984 O.3 1 0.0000 11 N1 1.5821 8.4038 2.1793 N.ar 1 0.0000 12 C6 0.9794 9.6224 2.3508 C.ar 1 0.0000 13 C7 2.0106 10.5083 2.5972 C.ar 1 0.0000 14 N2 3.1450 9.7418 2.5534 N.ar 1 0.0000 15 C8 2.7614 8.4571 2.2883 C.ar 1 0.0000 16 C9 1.7393 11.8422 2.8115 C.ar 1 0.0000 17 N3 0.4490 12.2298 2.7783 N.ar 1 0.0000 18 C10 -0.4913 11.2946 2.5282 C.ar 1 0.0000 19 N4 -0.3129 9.9876 2.3065 N.ar 1 0.0000 20 N5 2.7237 12.8632 3.0712 N.3 1 0.0000 21 O4 2.8868 6.6436 0.7197 O.3 1 0.0000 22 P3 2.3434 6.9682 -0.7827 P.3 1 0.0000 23 O5 3.5015 7.3980 -1.6534 O.2 1 0.0000 24 O6 1.3223 8.0763 -0.7209 O.2 1 0.0000 25 O7 1.7093 5.7292 -1.3677 O.2 1 0.0000 26 O8 3.2525 6.1504 3.3257 O.3 1 0.0000 27 O9 1.0119 5.7723 8.0475 O.2 1 0.0000 28 O10 2.1698 3.9164 6.9091 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.4166 6.5901 5.2830 H 1 0.0000 33 H2 2.1509 4.9720 5.1917 H 1 0.0000 34 H3 0.3056 4.6080 3.3039 H 1 0.0000 35 H4 2.5059 4.3957 2.5199 H 1 0.0000 36 H5 1.2572 5.3891 0.7436 H 1 0.0000 37 H6 0.0688 7.3827 1.1439 H 1 0.0000 38 H7 2.4285 13.8283 3.2195 H 1 0.0000 39 H8 3.7130 12.6192 3.1082 H 1 0.0000 40 H9 4.0143 6.0515 2.7346 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_42 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -543.983693 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.9722 4.1059 6.8969 P.3 1 0.0000 4 O2 1.9332 5.1327 7.7233 O.3 1 0.0000 5 C1 1.1809 6.3295 7.8337 C.3 1 0.0000 6 C2 1.8106 7.2311 8.8956 C.3 1 0.0000 7 C3 1.1935 8.6113 8.8392 C.3 1 0.0000 8 C4 2.3242 9.4821 9.3282 C.3 1 0.0000 9 C5 3.5370 8.7932 8.7247 C.3 1 0.0000 10 O3 3.2138 7.3923 8.6384 O.3 1 0.0000 11 N1 3.8163 9.3324 7.3906 N.ar 1 0.0000 12 C6 4.4639 8.6172 6.4177 C.ar 1 0.0000 13 C7 4.5302 9.4620 5.3264 C.ar 1 0.0000 14 N2 3.9136 10.6130 5.7402 N.ar 1 0.0000 15 C8 3.5112 10.4205 7.0321 C.ar 1 0.0000 16 C9 5.1368 9.0415 4.1628 C.ar 1 0.0000 17 N3 5.6427 7.7926 4.1388 N.ar 1 0.0000 18 C10 5.5338 7.0392 5.2532 C.ar 1 0.0000 19 N4 4.9672 7.3713 6.4184 N.ar 1 0.0000 20 N5 5.2753 9.8277 2.9622 N.3 1 0.0000 21 O4 2.1958 10.8101 8.8471 O.3 1 0.0000 22 P3 2.8578 11.7430 10.0087 P.3 1 0.0000 23 O5 2.1490 11.4910 11.3195 O.2 1 0.0000 24 O6 2.7146 13.1960 9.6308 O.2 1 0.0000 25 O7 4.3210 11.4014 10.1563 O.2 1 0.0000 26 O8 0.8115 8.9559 7.5002 O.3 1 0.0000 27 O9 1.8067 2.9810 6.3312 O.2 1 0.0000 28 O10 0.2969 4.8481 5.7691 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 1.1784 6.8458 6.8739 H 1 0.0000 33 H2 0.1575 6.0902 8.1200 H 1 0.0000 34 H3 1.6590 6.7945 9.8821 H 1 0.0000 35 H4 0.3249 8.6840 9.4940 H 1 0.0000 36 H5 2.3742 9.4916 10.4155 H 1 0.0000 37 H6 4.4083 8.9381 9.3652 H 1 0.0000 38 H7 5.7403 9.4312 2.1453 H 1 0.0000 39 H8 4.9070 10.7780 2.9303 H 1 0.0000 40 H9 0.4305 9.8446 7.5691 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_43 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -543.624505 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.7431 4.6969 7.2690 P.3 1 0.0000 4 O2 1.7425 4.0895 6.1319 O.3 1 0.0000 5 C1 0.8856 3.6198 5.1045 C.3 1 0.0000 6 C2 1.6913 3.4195 3.8208 C.3 1 0.0000 7 C3 0.8332 2.7568 2.7656 C.3 1 0.0000 8 C4 1.8574 2.0013 1.9556 C.3 1 0.0000 9 C5 2.8331 1.5441 3.0274 C.3 1 0.0000 10 O3 2.8010 2.5421 4.0655 O.3 1 0.0000 11 N1 2.4260 0.2419 3.5631 N.ar 1 0.0000 12 C6 3.1750 -0.4576 4.4727 C.ar 1 0.0000 13 C7 2.4608 -1.6137 4.7219 C.ar 1 0.0000 14 N2 1.3418 -1.5062 3.9394 N.ar 1 0.0000 15 C8 1.4249 -0.3196 3.2663 C.ar 1 0.0000 16 C9 2.9509 -2.5521 5.6041 C.ar 1 0.0000 17 N3 4.1287 -2.2894 6.2040 N.ar 1 0.0000 18 C10 4.7568 -1.1350 5.8974 C.ar 1 0.0000 19 N4 4.3539 -0.1783 5.0539 N.ar 1 0.0000 20 N5 2.3062 -3.7965 5.9426 N.3 1 0.0000 21 O4 1.2717 0.8950 1.2889 O.3 1 0.0000 22 P3 0.6924 1.5052 -0.1075 P.3 1 0.0000 23 O5 -0.4344 2.4663 0.1941 O.2 1 0.0000 24 O6 0.1777 0.3826 -0.9730 O.2 1 0.0000 25 O7 1.7952 2.2376 -0.8331 O.2 1 0.0000 26 O8 -0.1236 1.8666 3.3571 O.3 1 0.0000 27 O9 -0.1629 5.7305 6.6423 O.2 1 0.0000 28 O10 1.5599 5.3407 8.3631 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 0.4430 2.6712 5.4073 H 1 0.0000 33 H2 0.0960 4.3492 4.9283 H 1 0.0000 34 H3 2.0490 4.3831 3.4598 H 1 0.0000 35 H4 0.3124 3.4961 2.1568 H 1 0.0000 36 H5 2.3429 2.6497 1.2284 H 1 0.0000 37 H6 3.8388 1.4680 2.6116 H 1 0.0000 38 H7 2.7448 -4.4315 6.6097 H 1 0.0000 39 H8 1.4123 -4.0396 5.5164 H 1 0.0000 40 H9 -0.6187 1.4982 2.6095 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_44 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -541.588591 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.3553 2.1591 6.9853 P.3 1 0.0000 4 O2 -1.1901 1.0406 7.8296 O.3 1 0.0000 5 C1 -2.4310 1.6583 8.1284 C.3 1 0.0000 6 C2 -3.3130 0.6807 8.9051 C.3 1 0.0000 7 C3 -4.7130 1.2377 9.0411 C.3 1 0.0000 8 C4 -5.1728 0.6210 10.3388 C.3 1 0.0000 9 C5 -3.8971 0.6360 11.1649 C.3 1 0.0000 10 O3 -2.8041 0.5058 10.2361 O.3 1 0.0000 11 N1 -3.7861 1.8961 11.9054 N.ar 1 0.0000 12 C6 -4.5785 2.2015 12.9808 C.ar 1 0.0000 13 C7 -4.1692 3.4555 13.3916 C.ar 1 0.0000 14 N2 -3.1631 3.7935 12.5257 N.ar 1 0.0000 15 C8 -3.0109 2.7558 11.6493 C.ar 1 0.0000 16 C9 -4.7798 4.0640 14.4666 C.ar 1 0.0000 17 N3 -5.7666 3.3887 15.0883 N.ar 1 0.0000 18 C10 -6.1008 2.1697 14.6155 C.ar 1 0.0000 19 N4 -5.5641 1.5132 13.5811 N.ar 1 0.0000 20 N5 -4.4497 5.3677 14.9864 N.3 1 0.0000 21 O4 -6.1881 1.4017 10.9480 O.3 1 0.0000 22 P3 -7.4512 1.3233 9.9202 P.3 1 0.0000 23 O5 -8.5631 2.2152 10.4225 O.2 1 0.0000 24 O6 -7.9459 -0.0989 9.8372 O.2 1 0.0000 25 O7 -7.0160 1.7874 8.5510 O.2 1 0.0000 26 O8 -4.6975 2.6699 9.1210 O.3 1 0.0000 27 O9 -1.1179 2.5148 5.7308 O.2 1 0.0000 28 O10 0.9961 1.6001 6.6114 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.2564 2.5486 8.7323 H 1 0.0000 33 H2 -2.9289 1.9401 7.2015 H 1 0.0000 34 H3 -3.3411 -0.2771 8.3867 H 1 0.0000 35 H4 -5.3452 0.9281 8.2086 H 1 0.0000 36 H5 -5.5350 -0.3942 10.1877 H 1 0.0000 37 H6 -3.8945 -0.1995 11.8664 H 1 0.0000 38 H7 -4.9569 5.7382 15.7902 H 1 0.0000 39 H8 -3.7088 5.9169 14.5513 H 1 0.0000 40 H9 -5.6286 2.9264 9.2034 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_45 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -540.781907 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 0.9562 4.2036 6.9446 P.3 1 0.0000 4 O2 0.2484 4.7073 5.5640 O.3 1 0.0000 5 C1 -0.8094 5.5537 5.9826 C.3 1 0.0000 6 C2 -1.7404 5.8280 4.8015 C.3 1 0.0000 7 C3 -2.8626 6.7495 5.2262 C.3 1 0.0000 8 C4 -3.9799 6.3317 4.3026 C.3 1 0.0000 9 C5 -3.7653 4.8302 4.2066 C.3 1 0.0000 10 O3 -2.3507 4.6063 4.3588 O.3 1 0.0000 11 N1 -4.5049 4.1421 5.2687 N.ar 1 0.0000 12 C6 -4.4460 2.7867 5.4609 C.ar 1 0.0000 13 C7 -5.2687 2.5351 6.5420 C.ar 1 0.0000 14 N2 -5.7496 3.7648 6.9062 N.ar 1 0.0000 15 C8 -5.2114 4.6850 6.0509 C.ar 1 0.0000 16 C9 -5.4367 1.2453 6.9971 C.ar 1 0.0000 17 N3 -4.7687 0.2655 6.3567 N.ar 1 0.0000 18 C10 -3.9891 0.6052 5.3088 C.ar 1 0.0000 19 N4 -3.7760 1.8252 4.8035 N.ar 1 0.0000 20 N5 -6.2695 0.8534 8.1069 N.3 1 0.0000 21 O4 -5.2484 6.6343 4.8601 O.3 1 0.0000 22 P3 -5.3832 8.2547 4.7410 P.3 1 0.0000 23 O5 -5.0816 8.6805 3.3226 O.2 1 0.0000 24 O6 -4.4055 8.9124 5.6821 O.2 1 0.0000 25 O7 -6.7890 8.6711 5.1012 O.2 1 0.0000 26 O8 -3.2161 6.5396 6.6005 O.3 1 0.0000 27 O9 1.5553 5.3890 7.6643 O.2 1 0.0000 28 O10 2.0451 3.2107 6.6171 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.3691 5.0665 6.7807 H 1 0.0000 33 H2 -0.3991 6.4941 6.3484 H 1 0.0000 34 H3 -1.1745 6.2796 3.9874 H 1 0.0000 35 H4 -2.5944 7.7956 5.0767 H 1 0.0000 36 H5 -3.8868 6.8083 3.3285 H 1 0.0000 37 H6 -4.1002 4.4647 3.2347 H 1 0.0000 38 H7 -6.3319 -0.1292 8.3739 H 1 0.0000 39 H8 -6.7935 1.5585 8.6245 H 1 0.0000 40 H9 -3.9323 7.1693 6.7741 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_46 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -540.680690 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -0.4500 2.1413 7.0382 P.3 1 0.0000 4 O2 -1.3933 1.1353 7.9093 O.3 1 0.0000 5 C1 -2.5319 1.9073 8.2532 C.3 1 0.0000 6 C2 -3.8000 1.1186 7.9259 C.3 1 0.0000 7 C3 -5.0016 2.0378 7.9349 C.3 1 0.0000 8 C4 -6.1126 1.1000 8.3378 C.3 1 0.0000 9 C5 -5.4133 0.1928 9.3367 C.3 1 0.0000 10 O3 -4.0336 0.1192 8.9298 O.3 1 0.0000 11 N1 -5.5143 0.7514 10.6881 N.ar 1 0.0000 12 C6 -6.4182 0.3026 11.6149 C.ar 1 0.0000 13 C7 -6.1982 1.0713 12.7417 C.ar 1 0.0000 14 N2 -5.1777 1.9156 12.3923 N.ar 1 0.0000 15 C8 -4.8329 1.6293 11.1012 C.ar 1 0.0000 16 C9 -6.9593 0.8728 13.8731 C.ar 1 0.0000 17 N3 -7.9007 -0.0907 13.8309 N.ar 1 0.0000 18 C10 -8.0459 -0.7903 12.6860 C.ar 1 0.0000 19 N4 -7.3552 -0.6582 11.5482 N.ar 1 0.0000 20 N5 -6.8320 1.6110 15.1051 N.3 1 0.0000 21 O4 -7.1841 1.8030 8.9454 O.3 1 0.0000 22 P3 -7.7823 2.7568 7.7662 P.3 1 0.0000 23 O5 -8.3035 1.8948 6.6395 O.2 1 0.0000 24 O6 -6.6916 3.6591 7.2458 O.2 1 0.0000 25 O7 -8.9099 3.5946 8.3193 O.2 1 0.0000 26 O8 -4.8401 3.0957 8.8902 O.3 1 0.0000 27 O9 -1.1546 2.5043 5.7523 O.2 1 0.0000 28 O10 0.8562 1.4548 6.7200 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.5089 2.1318 9.3194 H 1 0.0000 33 H2 -2.5252 2.8371 7.6860 H 1 0.0000 34 H3 -3.6963 0.6494 6.9482 H 1 0.0000 35 H4 -5.1811 2.4649 6.9481 H 1 0.0000 36 H5 -6.4840 0.5370 7.4836 H 1 0.0000 37 H6 -5.8627 -0.8011 9.3195 H 1 0.0000 38 H7 -7.4408 1.3928 15.8940 H 1 0.0000 39 H8 -6.1328 2.3486 15.1870 H 1 0.0000 40 H9 -5.6502 3.6232 8.8193 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_47 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -540.304745 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.4925 4.2152 8.4947 P.3 1 0.0000 4 O2 -1.0560 5.4646 9.4481 O.3 1 0.0000 5 C1 -2.2661 5.9231 10.0277 C.3 1 0.0000 6 C2 -1.9729 7.1058 10.9508 C.3 1 0.0000 7 C3 -3.2554 7.6081 11.5769 C.3 1 0.0000 8 C4 -2.9500 9.0698 11.7913 C.3 1 0.0000 9 C5 -2.1214 9.4029 10.5615 C.3 1 0.0000 10 O3 -1.4233 8.1970 10.1969 O.3 1 0.0000 11 N1 -2.9916 9.8366 9.4646 N.ar 1 0.0000 12 C6 -2.5140 10.1995 8.2326 C.ar 1 0.0000 13 C7 -3.6310 10.5369 7.4928 C.ar 1 0.0000 14 N2 -4.6844 10.3450 8.3471 N.ar 1 0.0000 15 C8 -4.1725 9.9112 9.5378 C.ar 1 0.0000 16 C9 -3.4942 10.9585 6.1881 C.ar 1 0.0000 17 N3 -2.2481 11.0162 5.6782 N.ar 1 0.0000 18 C10 -1.2163 10.6695 6.4760 C.ar 1 0.0000 19 N4 -1.2623 10.2560 7.7472 N.ar 1 0.0000 20 N5 -4.5770 11.3435 5.3173 N.3 1 0.0000 21 O4 -4.1384 9.8426 11.8344 O.3 1 0.0000 22 P3 -3.6500 11.3399 12.2559 P.3 1 0.0000 23 O5 -2.9742 11.2857 13.6066 O.2 1 0.0000 24 O6 -4.8443 12.2580 12.3276 O.2 1 0.0000 25 O7 -2.6744 11.8598 11.2277 O.2 1 0.0000 26 O8 -4.3700 7.4328 10.6911 O.3 1 0.0000 27 O9 -2.3416 4.7254 7.3542 O.2 1 0.0000 28 O10 -2.2848 3.2182 9.3052 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -2.9489 6.2383 9.2391 H 1 0.0000 33 H2 -2.7218 5.1175 10.6022 H 1 0.0000 34 H3 -1.2737 6.7985 11.7277 H 1 0.0000 35 H4 -3.4598 7.1027 12.5210 H 1 0.0000 36 H5 -2.3811 9.2247 12.7062 H 1 0.0000 37 H6 -1.4069 10.1941 10.7935 H 1 0.0000 38 H7 -4.3798 11.6424 4.3620 H 1 0.0000 39 H8 -5.5382 11.3148 5.6563 H 1 0.0000 40 H9 -5.1336 7.7787 11.1776 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_48 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -540.017427 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.5983 3.9927 8.4758 P.3 1 0.0000 4 O2 -1.3599 5.0907 9.6583 O.3 1 0.0000 5 C1 -1.1419 6.3171 8.9806 C.3 1 0.0000 6 C2 -1.5880 7.4773 9.8705 C.3 1 0.0000 7 C3 -2.0867 8.6244 9.0193 C.3 1 0.0000 8 C4 -1.7723 9.8191 9.8852 C.3 1 0.0000 9 C5 -0.4524 9.4112 10.5188 C.3 1 0.0000 10 O3 -0.4752 7.9753 10.6285 O.3 1 0.0000 11 N1 0.6689 9.8378 9.6766 N.ar 1 0.0000 12 C6 0.8248 11.1270 9.2392 C.ar 1 0.0000 13 C7 1.9832 11.1195 8.4862 C.ar 1 0.0000 14 N2 2.4233 9.8235 8.5387 N.ar 1 0.0000 15 C8 1.5344 9.1195 9.3017 C.ar 1 0.0000 16 C9 2.4263 12.2794 7.8885 C.ar 1 0.0000 17 N3 1.6967 13.3967 8.0769 N.ar 1 0.0000 18 C10 0.5778 13.3086 8.8263 C.ar 1 0.0000 19 N4 0.0784 12.2271 9.4347 N.ar 1 0.0000 20 N5 3.6113 12.3999 7.0761 N.3 1 0.0000 21 O4 -1.6260 10.9949 9.1058 O.3 1 0.0000 22 P3 -3.1391 11.5785 8.9387 P.3 1 0.0000 23 O5 -3.6034 12.1541 10.2568 O.2 1 0.0000 24 O6 -4.0659 10.4641 8.5223 O.2 1 0.0000 25 O7 -3.1479 12.6621 7.8876 O.2 1 0.0000 26 O8 -1.3858 8.6875 7.7693 O.3 1 0.0000 27 O9 -2.3982 4.6215 7.3593 O.2 1 0.0000 28 O10 -2.3544 2.8111 9.0331 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -0.0814 6.4213 8.7524 H 1 0.0000 33 H2 -1.7154 6.3274 8.0546 H 1 0.0000 34 H3 -2.3770 7.1403 10.5420 H 1 0.0000 35 H4 -3.1572 8.5416 8.8308 H 1 0.0000 36 H5 -2.5421 9.9747 10.6388 H 1 0.0000 37 H6 -0.3561 9.8613 11.5079 H 1 0.0000 38 H7 3.8627 13.3031 6.6739 H 1 0.0000 39 H8 4.1976 11.5831 6.9060 H 1 0.0000 40 H9 -1.7736 9.4433 7.3024 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_49 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -539.763935 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.6441 3.8649 8.4555 P.3 1 0.0000 4 O2 -2.6255 4.2082 7.1986 O.3 1 0.0000 5 C1 -2.6970 3.0056 6.4508 C.3 1 0.0000 6 C2 -3.7512 3.1500 5.3531 C.3 1 0.0000 7 C3 -4.5978 4.3788 5.6027 C.3 1 0.0000 8 C4 -5.9138 3.9868 4.9781 C.3 1 0.0000 9 C5 -5.9951 2.5071 5.3154 C.3 1 0.0000 10 O3 -4.6398 2.0226 5.3697 O.3 1 0.0000 11 N1 -6.6541 2.3166 6.6108 N.ar 1 0.0000 12 C6 -8.0001 2.4941 6.7960 C.ar 1 0.0000 13 C7 -8.2237 2.2227 8.1322 C.ar 1 0.0000 14 N2 -6.9895 1.9037 8.6331 N.ar 1 0.0000 15 C8 -6.0939 1.9941 7.6047 C.ar 1 0.0000 16 C9 -9.4961 2.3165 8.6528 C.ar 1 0.0000 17 N3 -10.4896 2.6693 7.8132 N.ar 1 0.0000 18 C10 -10.1767 2.9176 6.5241 C.ar 1 0.0000 19 N4 -8.9737 2.8538 5.9428 N.ar 1 0.0000 20 N5 -9.8568 2.0664 10.0262 N.3 1 0.0000 21 O4 -6.9916 4.7050 5.5561 O.3 1 0.0000 22 P3 -6.8169 6.2325 5.0135 P.3 1 0.0000 23 O5 -6.7387 6.2230 3.5042 O.2 1 0.0000 24 O6 -5.5512 6.8264 5.5788 O.2 1 0.0000 25 O7 -8.0018 7.0605 5.4489 O.2 1 0.0000 26 O8 -4.7425 4.6342 7.0068 O.3 1 0.0000 27 O9 -2.2027 2.6901 9.2235 O.2 1 0.0000 28 O10 -1.5561 5.0656 9.3661 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.7268 2.8023 5.9981 H 1 0.0000 33 H2 -2.9694 2.1831 7.1108 H 1 0.0000 34 H3 -3.2608 3.2253 4.3832 H 1 0.0000 35 H4 -4.1738 5.2575 5.1163 H 1 0.0000 36 H5 -5.9042 4.1479 3.9017 H 1 0.0000 37 H6 -6.5524 1.9761 4.5423 H 1 0.0000 38 H7 -10.8286 2.1598 10.3220 H 1 0.0000 39 H8 -9.1408 1.7947 10.6995 H 1 0.0000 40 H9 -5.2920 5.4310 7.0613 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1afl_ligand_1_50 40 42 0 0 0 SMALL NO_CHARGES VDW energy = -539.069005 @ATOM 1 P1 0.6693 2.9894 9.2097 P.3 1 0.0000 2 O1 -0.1580 3.4940 7.8990 O.3 1 0.0000 3 P2 -1.4065 4.3557 8.4945 P.3 1 0.0000 4 O2 -2.4705 4.6692 7.2984 O.3 1 0.0000 5 C1 -1.7494 5.4546 6.3636 C.3 1 0.0000 6 C2 -2.6357 5.7473 5.1530 C.3 1 0.0000 7 C3 -1.9162 6.6671 4.1911 C.3 1 0.0000 8 C4 -3.0621 7.4034 3.5425 C.3 1 0.0000 9 C5 -4.0311 7.5639 4.7023 C.3 1 0.0000 10 O3 -3.8288 6.4300 5.5671 O.3 1 0.0000 11 N1 -3.7565 8.8088 5.4255 N.ar 1 0.0000 12 C6 -4.2589 9.0732 6.6726 C.ar 1 0.0000 13 C7 -3.7779 10.3259 7.0020 C.ar 1 0.0000 14 N2 -3.0257 10.7043 5.9217 N.ar 1 0.0000 15 C8 -3.0827 9.6901 5.0073 C.ar 1 0.0000 16 C9 -4.1088 10.8970 8.2117 C.ar 1 0.0000 17 N3 -4.8987 10.1874 9.0416 N.ar 1 0.0000 18 C10 -5.3228 8.9726 8.6344 C.ar 1 0.0000 19 N4 -5.0527 8.3511 7.4812 N.ar 1 0.0000 20 N5 -3.6780 12.1952 8.6677 N.3 1 0.0000 21 O4 -2.6464 8.6640 3.0428 O.3 1 0.0000 22 P3 -1.8025 8.3216 1.6905 P.3 1 0.0000 23 O5 -0.7096 7.3305 2.0184 O.2 1 0.0000 24 O6 -1.1875 9.5865 1.1464 O.2 1 0.0000 25 O7 -2.7272 7.7245 0.6572 O.2 1 0.0000 26 O8 -1.0445 7.5687 4.8874 O.3 1 0.0000 27 O9 -2.0921 3.5638 9.5829 O.2 1 0.0000 28 O10 -0.8946 5.6563 9.0646 O.2 1 0.0000 29 O11 -0.0957 1.8807 9.8921 O.2 1 0.0000 30 O12 0.8457 4.1430 10.1679 O.2 1 0.0000 31 O13 2.0243 2.4775 8.7832 O.2 1 0.0000 32 H1 -1.4523 6.3929 6.8316 H 1 0.0000 33 H2 -0.8614 4.9121 6.0418 H 1 0.0000 34 H3 -2.8933 4.8135 4.6544 H 1 0.0000 35 H4 -1.3416 6.1017 3.4572 H 1 0.0000 36 H5 -3.5020 6.8189 2.7365 H 1 0.0000 37 H6 -5.0581 7.5761 4.3342 H 1 0.0000 38 H7 -3.9731 12.5367 9.5825 H 1 0.0000 39 H8 -3.0776 12.7694 8.0764 H 1 0.0000 40 H9 -0.6345 8.1071 4.1933 H 1 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 6 10 1 11 9 11 1 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 11 15 ar 17 13 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 12 19 ar 22 16 20 1 23 8 21 1 24 21 22 1 25 22 23 2 26 22 24 2 27 22 25 2 28 7 26 1 29 3 27 2 30 3 28 2 31 1 29 2 32 1 30 2 33 1 31 2 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 20 38 1 41 20 39 1 42 26 40 1 @MOLECULE 1f0r_ligand_1_1 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -108.113942 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8187 9.0442 23.3234 N.am 1 0.0000 14 C11 4.4943 9.7851 24.5027 C.3 1 0.0000 15 C12 3.4613 10.7672 23.9678 C.3 1 0.0000 16 C13 3.8737 10.9386 22.5110 C.3 1 0.0000 17 C14 4.3227 9.5386 22.1230 C.2 1 0.0000 18 O1 4.2838 8.9397 21.0698 O.2 1 0.0000 19 N4 2.7464 11.3738 21.6941 N.3 1 0.0000 20 S1 3.2913 11.8298 20.2027 S.o2 1 0.0000 21 O2 4.7237 12.0513 20.2586 O.2 1 0.0000 22 O3 2.6284 13.0549 19.8001 O.2 1 0.0000 23 C15 2.9388 10.5599 19.0358 C.ar 1 0.0000 24 S2 1.4018 9.8768 18.8610 S.2 1 0.0000 25 C16 1.9457 8.7704 17.6634 C.ar 1 0.0000 26 C17 3.2968 8.9735 17.3958 C.ar 1 0.0000 27 C18 3.8509 10.0245 18.1878 C.ar 1 0.0000 28 N5 3.9770 8.2399 16.4777 N.ar 1 0.0000 29 C19 3.3055 7.2845 15.8225 C.ar 1 0.0000 30 C20 1.9521 7.0158 16.0238 C.ar 1 0.0000 31 C21 1.2287 7.7662 16.9713 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2345 7.1963 24.1640 H 1 0.0000 35 H4 5.5625 7.3342 22.4203 H 1 0.0000 36 H5 5.3667 10.3030 24.9003 H 1 0.0000 37 H6 4.0700 9.1420 25.2732 H 1 0.0000 38 H7 3.5098 11.7162 24.5020 H 1 0.0000 39 H8 2.4538 10.3570 24.0440 H 1 0.0000 40 H9 4.6893 11.6545 22.4158 H 1 0.0000 41 H10 2.2859 12.1639 22.1442 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_2 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -107.702597 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5738 6.5915 22.6878 N.am 1 0.0000 14 C11 5.9579 6.4765 21.3152 C.3 1 0.0000 15 C12 5.5044 5.0596 20.9922 C.3 1 0.0000 16 C13 5.6091 4.3514 22.3374 C.3 1 0.0000 17 C14 5.1581 5.4238 23.3165 C.2 1 0.0000 18 O1 4.5778 5.3566 24.3786 O.2 1 0.0000 19 N4 4.7286 3.1896 22.3887 N.3 1 0.0000 20 S1 5.2209 2.1794 23.5996 S.o2 1 0.0000 21 O2 6.4641 2.6703 24.1629 O.2 1 0.0000 22 O3 5.4257 0.8476 23.0640 O.2 1 0.0000 23 C15 3.9886 2.1248 24.8554 C.ar 1 0.0000 24 S2 2.5823 1.1955 24.7198 S.2 1 0.0000 25 C16 1.9760 1.7537 26.2280 C.ar 1 0.0000 26 C17 2.8879 2.6205 26.8244 C.ar 1 0.0000 27 C18 4.0543 2.8104 26.0230 C.ar 1 0.0000 28 N5 2.6625 3.1982 28.0324 N.ar 1 0.0000 29 C19 1.5095 2.9164 28.6521 C.ar 1 0.0000 30 C20 0.5429 2.0573 28.1309 C.ar 1 0.0000 31 C21 0.7582 1.4475 26.8794 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1661 8.6221 22.7540 H 1 0.0000 35 H4 5.0579 7.7695 24.3123 H 1 0.0000 36 H5 7.0351 6.5870 21.1924 H 1 0.0000 37 H6 5.4436 7.2099 20.6947 H 1 0.0000 38 H7 6.1605 4.5969 20.2548 H 1 0.0000 39 H8 4.4781 5.0507 20.6237 H 1 0.0000 40 H9 6.6336 4.0402 22.5382 H 1 0.0000 41 H10 4.7655 2.6960 21.4977 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_3 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -105.176553 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7518 8.9196 23.7963 N.am 1 0.0000 14 C11 4.6033 9.2694 25.1749 C.3 1 0.0000 15 C12 3.4334 10.2418 25.1154 C.3 1 0.0000 16 C13 3.5634 10.8495 23.7240 C.3 1 0.0000 17 C14 4.0174 9.6668 22.8831 C.2 1 0.0000 18 O1 3.8238 9.3786 21.7217 O.2 1 0.0000 19 N4 2.2824 11.3662 23.2553 N.3 1 0.0000 20 S1 1.8871 12.7198 24.1160 S.o2 1 0.0000 21 O2 3.0842 13.4997 24.3667 O.2 1 0.0000 22 O3 1.2900 12.3317 25.3791 O.2 1 0.0000 23 C15 0.7392 13.6859 23.1954 C.ar 1 0.0000 24 S2 -0.6867 13.0462 22.5496 S.2 1 0.0000 25 C16 -1.1145 14.5398 21.8146 C.ar 1 0.0000 26 C17 -0.1653 15.5140 22.1117 C.ar 1 0.0000 27 C18 0.8920 15.0057 22.9257 C.ar 1 0.0000 28 N5 -0.2670 16.7921 21.6645 N.ar 1 0.0000 29 C19 -1.3238 17.1034 20.9036 C.ar 1 0.0000 30 C20 -2.3232 16.1934 20.5609 C.ar 1 0.0000 31 C21 -2.2363 14.8629 21.0155 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3511 6.9396 23.9174 H 1 0.0000 35 H4 5.4967 7.6853 22.3081 H 1 0.0000 36 H5 5.5009 9.7505 25.5626 H 1 0.0000 37 H6 4.3653 8.3977 25.7837 H 1 0.0000 38 H7 3.5213 11.0077 25.8861 H 1 0.0000 39 H8 2.4829 9.7192 25.2273 H 1 0.0000 40 H9 4.3038 11.6485 23.7125 H 1 0.0000 41 H10 1.5619 10.6573 23.3863 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_4 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -105.031056 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.1136 6.9887 24.4134 N.am 1 0.0000 14 C11 5.2664 5.5684 24.3466 C.3 1 0.0000 15 C12 4.3751 5.1144 25.4943 C.3 1 0.0000 16 C13 4.4369 6.2900 26.4618 C.3 1 0.0000 17 C14 4.4545 7.4908 25.5292 C.2 1 0.0000 18 O1 4.0221 8.6165 25.6521 O.2 1 0.0000 19 N4 3.2656 6.3168 27.3306 N.3 1 0.0000 20 S1 3.5064 7.4105 28.5451 S.o2 1 0.0000 21 O2 4.9046 7.7948 28.5790 O.2 1 0.0000 22 O3 3.1388 6.8122 29.8137 O.2 1 0.0000 23 C15 2.5130 8.8349 28.2573 C.ar 1 0.0000 24 S2 0.8226 8.7924 28.2759 S.2 1 0.0000 25 C16 0.6997 10.4556 27.8603 C.ar 1 0.0000 26 C17 1.9672 11.0210 27.7496 C.ar 1 0.0000 27 C18 3.0043 10.0717 27.9990 C.ar 1 0.0000 28 N5 2.1579 12.3297 27.4417 N.ar 1 0.0000 29 C19 1.0723 13.0848 27.2322 C.ar 1 0.0000 30 C20 -0.2329 12.6032 27.3264 C.ar 1 0.0000 31 C21 -0.4519 11.2487 27.6455 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5627 7.3341 22.4201 H 1 0.0000 35 H4 5.0106 8.7560 23.3369 H 1 0.0000 36 H5 6.3026 5.2714 24.5063 H 1 0.0000 37 H6 4.9176 5.1746 23.3924 H 1 0.0000 38 H7 4.7638 4.2069 25.9566 H 1 0.0000 39 H8 3.3540 4.9412 25.1530 H 1 0.0000 40 H9 5.3398 6.2503 27.0701 H 1 0.0000 41 H10 3.1183 5.3910 27.7307 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_5 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -104.516412 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7538 8.9293 23.7748 N.am 1 0.0000 14 C11 4.4442 10.0064 22.8866 C.3 1 0.0000 15 C12 3.7431 10.9794 23.8244 C.3 1 0.0000 16 C13 3.1211 10.0605 24.8688 C.3 1 0.0000 17 C14 4.1797 8.9823 25.0394 C.2 1 0.0000 18 O1 4.5020 8.3095 25.9947 O.2 1 0.0000 19 N4 2.8887 10.7711 26.1213 N.3 1 0.0000 20 S1 1.5503 11.7277 25.9708 S.o2 1 0.0000 21 O2 0.5772 11.0671 25.1219 O.2 1 0.0000 22 O3 1.9273 12.9958 25.3772 O.2 1 0.0000 23 C15 0.8480 12.0084 27.5603 C.ar 1 0.0000 24 S2 1.6174 11.5526 28.9956 S.2 1 0.0000 25 C16 0.3021 12.0915 29.9618 C.ar 1 0.0000 26 C17 -0.6917 12.6457 29.1595 C.ar 1 0.0000 27 C18 -0.3510 12.6039 27.7735 C.ar 1 0.0000 28 N5 -1.8392 13.1610 29.6708 N.ar 1 0.0000 29 C19 -2.0044 13.1165 30.9988 C.ar 1 0.0000 30 C20 -1.0607 12.5846 31.8767 C.ar 1 0.0000 31 C21 0.1365 12.0458 31.3660 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3456 6.9496 23.9313 H 1 0.0000 35 H4 5.5006 7.6680 22.3105 H 1 0.0000 36 H5 3.7833 9.6826 22.0830 H 1 0.0000 37 H6 5.3469 10.4444 22.4615 H 1 0.0000 38 H7 2.9764 11.5475 23.2975 H 1 0.0000 39 H8 4.4561 11.6661 24.2817 H 1 0.0000 40 H9 2.1828 9.6382 24.5109 H 1 0.0000 41 H10 3.6985 11.3507 26.3381 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_6 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -104.063281 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7582 8.9477 23.7315 N.am 1 0.0000 14 C11 4.7844 9.5306 25.0370 C.3 1 0.0000 15 C12 3.5633 10.4384 24.9871 C.3 1 0.0000 16 C13 3.4613 10.7944 23.5090 C.3 1 0.0000 17 C14 3.8608 9.4972 22.8236 C.2 1 0.0000 18 O1 3.5233 9.0021 21.7699 O.2 1 0.0000 19 N4 2.0994 11.1779 23.1543 N.3 1 0.0000 20 S1 1.6653 12.5217 24.0117 S.o2 1 0.0000 21 O2 2.8163 13.3914 24.1623 O.2 1 0.0000 22 O3 1.1851 12.1249 25.3210 O.2 1 0.0000 23 C15 0.3901 13.3790 23.1529 C.ar 1 0.0000 24 S2 -1.1146 12.6849 22.8158 S.2 1 0.0000 25 C16 -1.6515 14.0770 21.9627 C.ar 1 0.0000 26 C17 -0.6711 15.0653 21.9847 C.ar 1 0.0000 27 C18 0.4974 14.6495 22.6924 C.ar 1 0.0000 28 N5 -0.8418 16.2757 21.3935 N.ar 1 0.0000 29 C19 -2.0014 16.5031 20.7638 C.ar 1 0.0000 30 C20 -3.0384 15.5734 20.6960 C.ar 1 0.0000 31 C21 -2.8810 14.3123 21.3036 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3347 6.9703 23.9585 H 1 0.0000 35 H4 5.5082 7.6334 22.3162 H 1 0.0000 36 H5 5.6980 10.1018 25.1999 H 1 0.0000 37 H6 4.6852 8.7729 25.8137 H 1 0.0000 38 H7 3.7136 11.3309 25.5946 H 1 0.0000 39 H8 2.6698 9.9129 25.3259 H 1 0.0000 40 H9 4.1451 11.6026 23.2520 H 1 0.0000 41 H10 1.4628 10.4132 23.3752 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_7 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -103.698264 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5518 7.1291 22.1382 N.am 1 0.0000 14 C11 6.0647 5.7998 22.0160 C.3 1 0.0000 15 C12 6.0014 5.5889 20.5096 C.3 1 0.0000 16 C13 4.8360 6.4757 20.0882 C.3 1 0.0000 17 C14 4.9912 7.6863 20.9951 C.2 1 0.0000 18 O1 4.7270 8.8580 20.8320 O.2 1 0.0000 19 N4 4.9455 6.8541 18.6838 N.3 1 0.0000 20 S1 4.0631 5.8055 17.7611 S.o2 1 0.0000 21 O2 2.7087 5.7320 18.2749 O.2 1 0.0000 22 O3 4.6707 4.4899 17.8105 O.2 1 0.0000 23 C15 4.0292 6.3751 16.0959 C.ar 1 0.0000 24 S2 5.4217 6.5157 15.1468 S.2 1 0.0000 25 C16 4.5430 7.1582 13.8167 C.ar 1 0.0000 26 C17 3.1852 7.2190 14.1185 C.ar 1 0.0000 27 C18 2.9045 6.7461 15.4362 C.ar 1 0.0000 28 N5 2.2614 7.6778 13.2354 N.ar 1 0.0000 29 C19 2.6956 8.0903 12.0379 C.ar 1 0.0000 30 C20 4.0346 8.0607 11.6501 C.ar 1 0.0000 31 C21 5.0082 7.5875 12.5515 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0175 8.7584 23.3017 H 1 0.0000 35 H4 5.2233 7.2254 24.1817 H 1 0.0000 36 H5 5.4389 5.0813 22.5447 H 1 0.0000 37 H6 7.0879 5.7320 22.3843 H 1 0.0000 38 H7 5.8047 4.5442 20.2683 H 1 0.0000 39 H8 6.9280 5.9058 20.0299 H 1 0.0000 40 H9 3.8823 5.9767 20.2569 H 1 0.0000 41 H10 5.9232 6.8189 18.3979 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_8 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -103.059327 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7437 8.8657 23.9010 N.am 1 0.0000 14 C11 5.0077 9.5116 25.1492 C.3 1 0.0000 15 C12 3.7124 10.2799 25.3717 C.3 1 0.0000 16 C13 3.2261 10.5497 23.9530 C.3 1 0.0000 17 C14 3.6010 9.2706 23.2214 C.2 1 0.0000 18 O1 3.0854 8.6909 22.2901 O.2 1 0.0000 19 N4 1.7840 10.7673 23.9251 N.3 1 0.0000 20 S1 1.4662 12.3752 24.1324 S.o2 1 0.0000 21 O2 2.5434 12.9873 24.8868 O.2 1 0.0000 22 O3 0.2197 12.5316 24.8564 O.2 1 0.0000 23 C15 1.3343 13.1547 22.5597 C.ar 1 0.0000 24 S2 2.5198 13.0097 21.3626 S.2 1 0.0000 25 C16 1.6782 14.0602 20.2938 C.ar 1 0.0000 26 C17 0.4798 14.4751 20.8683 C.ar 1 0.0000 27 C18 0.2898 13.9278 22.1734 C.ar 1 0.0000 28 N5 -0.3869 15.3032 20.2303 N.ar 1 0.0000 29 C19 -0.0525 15.7316 19.0066 C.ar 1 0.0000 30 C20 1.1237 15.3635 18.3545 C.ar 1 0.0000 31 C21 2.0355 14.5047 18.9992 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3778 6.8936 23.8452 H 1 0.0000 35 H4 5.4762 7.7722 22.3008 H 1 0.0000 36 H5 5.8617 10.1846 25.0765 H 1 0.0000 37 H6 5.1818 8.7869 25.9439 H 1 0.0000 38 H7 3.8968 11.2122 25.9056 H 1 0.0000 39 H8 2.9903 9.6792 25.9257 H 1 0.0000 40 H9 3.7323 11.4129 23.5223 H 1 0.0000 41 H10 1.3456 10.2344 24.6752 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_9 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.580510 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7684 8.9799 23.6432 N.am 1 0.0000 14 C11 4.8535 10.1786 22.8681 C.3 1 0.0000 15 C12 3.9750 11.1238 23.6759 C.3 1 0.0000 16 C13 2.9747 10.1822 24.3353 C.3 1 0.0000 17 C14 3.8260 8.9662 24.6647 C.2 1 0.0000 18 O1 3.7662 8.1569 25.5652 O.2 1 0.0000 19 N4 2.4149 10.7746 25.5450 N.3 1 0.0000 20 S1 1.2989 9.7451 26.1961 S.o2 1 0.0000 21 O2 0.9055 8.7665 25.2005 O.2 1 0.0000 22 O3 0.1348 10.4993 26.6186 O.2 1 0.0000 23 C15 2.0007 8.9208 27.5841 C.ar 1 0.0000 24 S2 3.3380 9.5215 28.4271 S.2 1 0.0000 25 C16 3.3814 8.1634 29.4795 C.ar 1 0.0000 26 C17 2.3401 7.2884 29.1824 C.ar 1 0.0000 27 C18 1.5413 7.7513 28.0931 C.ar 1 0.0000 28 N5 2.1352 6.1371 29.8726 N.ar 1 0.0000 29 C19 2.9837 5.8478 30.8671 C.ar 1 0.0000 30 C20 4.0497 6.6677 31.2354 C.ar 1 0.0000 31 C21 4.2786 7.8667 30.5323 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3127 7.0145 24.0105 H 1 0.0000 35 H4 5.5225 7.5647 22.3312 H 1 0.0000 36 H5 4.4598 10.0316 21.8627 H 1 0.0000 37 H6 5.8788 10.5424 22.8081 H 1 0.0000 38 H7 3.4693 11.8391 23.0272 H 1 0.0000 39 H8 4.5600 11.6599 24.4239 H 1 0.0000 40 H9 2.1679 9.9244 23.6500 H 1 0.0000 41 H10 1.9665 11.6601 25.3133 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_10 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.428013 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8187 9.0442 23.3234 N.am 1 0.0000 14 C11 4.8968 10.0460 24.3409 C.3 1 0.0000 15 C12 3.7201 10.9402 23.9754 C.3 1 0.0000 16 C13 3.6084 10.7596 22.4664 C.3 1 0.0000 17 C14 3.9323 9.2856 22.2805 C.2 1 0.0000 18 O1 3.5521 8.4703 21.4681 O.2 1 0.0000 19 N4 2.2603 11.0639 21.9998 N.3 1 0.0000 20 S1 2.1917 10.8813 20.3593 S.o2 1 0.0000 21 O2 3.5077 11.1066 19.7926 O.2 1 0.0000 22 O3 1.2564 11.8409 19.8054 O.2 1 0.0000 23 C15 1.6575 9.2493 19.9726 C.ar 1 0.0000 24 S2 0.2211 8.5887 20.5726 S.2 1 0.0000 25 C16 0.5119 7.0732 19.8159 C.ar 1 0.0000 26 C17 1.6960 7.1174 19.0849 C.ar 1 0.0000 27 C18 2.3370 8.3902 19.1739 C.ar 1 0.0000 28 N5 2.1566 6.0540 18.3772 N.ar 1 0.0000 29 C19 1.4333 4.9275 18.4041 C.ar 1 0.0000 30 C20 0.2350 4.7962 19.1050 C.ar 1 0.0000 31 C21 -0.2600 5.8880 19.8447 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2345 7.1963 24.1640 H 1 0.0000 35 H4 5.5625 7.3342 22.4203 H 1 0.0000 36 H5 5.8397 10.5901 24.2925 H 1 0.0000 37 H6 4.7754 9.6152 25.3343 H 1 0.0000 38 H7 3.9244 11.9801 24.2305 H 1 0.0000 39 H8 2.8087 10.6138 24.4774 H 1 0.0000 40 H9 4.3255 11.3899 21.9417 H 1 0.0000 41 H10 2.0249 12.0247 22.2453 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_11 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.142973 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5730 6.9357 22.2719 N.am 1 0.0000 14 C11 6.1287 7.2738 20.9983 C.3 1 0.0000 15 C12 5.6179 6.1303 20.1328 C.3 1 0.0000 16 C13 5.4872 4.9814 21.1252 C.3 1 0.0000 17 C14 4.9902 5.6788 22.3816 C.2 1 0.0000 18 O1 4.2689 5.3063 23.2818 O.2 1 0.0000 19 N4 4.5232 3.9913 20.6579 N.3 1 0.0000 20 S1 5.1849 3.1212 19.4193 S.o2 1 0.0000 21 O2 6.6094 2.9662 19.6448 O.2 1 0.0000 22 O3 4.9671 3.8202 18.1678 O.2 1 0.0000 23 C15 4.4262 1.5345 19.3462 C.ar 1 0.0000 24 S2 4.4536 0.4450 20.6393 S.2 1 0.0000 25 C16 3.6183 -0.7596 19.7420 C.ar 1 0.0000 26 C17 3.3029 -0.2843 18.4719 C.ar 1 0.0000 27 C18 3.7639 1.0514 18.2665 C.ar 1 0.0000 28 N5 2.6298 -1.0317 17.5597 N.ar 1 0.0000 29 C19 2.2729 -2.2729 17.9129 C.ar 1 0.0000 30 C20 2.5433 -2.8276 19.1633 C.ar 1 0.0000 31 C21 3.2398 -2.0681 20.1238 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0557 8.7511 23.1269 H 1 0.0000 35 H4 5.1689 7.3794 24.2550 H 1 0.0000 36 H5 7.2177 7.2918 21.0311 H 1 0.0000 37 H6 5.7589 8.2359 20.6450 H 1 0.0000 38 H7 6.3307 5.8869 19.3448 H 1 0.0000 39 H8 4.6527 6.3756 19.6884 H 1 0.0000 40 H9 6.4491 4.4995 21.2964 H 1 0.0000 41 H10 3.6823 4.4647 20.3299 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_12 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.108511 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7872 9.0168 23.5077 N.am 1 0.0000 14 C11 3.9435 9.2164 24.6449 C.3 1 0.0000 15 C12 3.1137 10.4124 24.1993 C.3 1 0.0000 16 C13 4.0533 11.1469 23.2507 C.3 1 0.0000 17 C14 4.7632 10.0088 22.5346 C.2 1 0.0000 18 O1 5.2108 9.9139 21.4121 O.2 1 0.0000 19 N4 3.3071 11.9750 22.3099 N.3 1 0.0000 20 S1 2.8130 13.3581 23.0663 S.o2 1 0.0000 21 O2 3.8535 13.8136 23.9685 O.2 1 0.0000 22 O3 1.6033 13.0907 23.8197 O.2 1 0.0000 23 C15 2.4931 14.6026 21.8632 C.ar 1 0.0000 24 S2 3.6120 15.0340 20.6709 S.2 1 0.0000 25 C16 2.5873 16.2641 20.0459 C.ar 1 0.0000 26 C17 1.3853 16.2946 20.7478 C.ar 1 0.0000 27 C18 1.3422 15.3147 21.7854 C.ar 1 0.0000 28 N5 0.3886 17.1675 20.4501 N.ar 1 0.0000 29 C19 0.5941 18.0282 19.4453 C.ar 1 0.0000 30 C20 1.7638 18.0648 18.6871 C.ar 1 0.0000 31 C21 2.8092 17.1671 18.9797 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2792 7.0875 24.0820 H 1 0.0000 35 H4 5.5417 7.4637 22.3625 H 1 0.0000 36 H5 4.5255 9.4465 25.5370 H 1 0.0000 37 H6 3.3166 8.3455 24.8336 H 1 0.0000 38 H7 2.8456 11.0413 25.0484 H 1 0.0000 39 H8 2.2084 10.0912 23.6831 H 1 0.0000 40 H9 4.7595 11.7678 23.8007 H 1 0.0000 41 H10 2.4931 11.4605 21.9760 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_13 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -101.892548 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5798 6.8310 22.3672 N.am 1 0.0000 14 C11 6.4632 5.7071 22.4033 C.3 1 0.0000 15 C12 6.2203 5.0878 21.0340 C.3 1 0.0000 16 C13 4.7793 5.4801 20.7313 C.3 1 0.0000 17 C14 4.6878 6.8862 21.3028 C.2 1 0.0000 18 O1 4.0391 7.8542 20.9689 O.2 1 0.0000 19 N4 4.5259 5.4796 19.2948 N.3 1 0.0000 20 S1 4.4884 3.9227 18.7434 S.o2 1 0.0000 21 O2 3.8389 3.0773 19.7270 O.2 1 0.0000 22 O3 5.8433 3.4554 18.5239 O.2 1 0.0000 23 C15 3.5917 3.8579 17.2300 C.ar 1 0.0000 24 S2 4.3346 4.0018 15.7177 S.2 1 0.0000 25 C16 2.8333 3.9102 14.8861 C.ar 1 0.0000 26 C17 1.7896 3.7347 15.7907 C.ar 1 0.0000 27 C18 2.2494 3.6901 17.1418 C.ar 1 0.0000 28 N5 0.4950 3.6192 15.3976 N.ar 1 0.0000 29 C19 0.2339 3.6881 14.0862 C.ar 1 0.0000 30 C20 1.2163 3.8577 13.1113 C.ar 1 0.0000 31 C21 2.5653 3.9788 13.4987 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0819 8.7322 23.0243 H 1 0.0000 35 H4 5.1376 7.4777 24.2853 H 1 0.0000 36 H5 6.1979 5.0176 23.2043 H 1 0.0000 37 H6 7.5006 6.0193 22.5202 H 1 0.0000 38 H7 6.3311 4.0039 21.0691 H 1 0.0000 39 H8 6.9029 5.5002 20.2903 H 1 0.0000 40 H9 4.0779 4.8080 21.2243 H 1 0.0000 41 H10 5.2679 5.9912 18.8190 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_14 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -101.746183 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5798 6.8310 22.3672 N.am 1 0.0000 14 C11 6.2627 6.9877 21.1206 C.3 1 0.0000 15 C12 5.7224 5.8047 20.3293 C.3 1 0.0000 16 C13 5.4114 4.7805 21.4139 C.3 1 0.0000 17 C14 4.8803 5.6437 22.5475 C.2 1 0.0000 18 O1 4.0595 5.4269 23.4127 O.2 1 0.0000 19 N4 4.4033 3.8278 20.9626 N.3 1 0.0000 20 S1 4.9100 2.2912 21.2962 S.o2 1 0.0000 21 O2 5.5062 2.2553 22.6180 O.2 1 0.0000 22 O3 5.8928 1.8823 20.3117 O.2 1 0.0000 23 C15 3.5336 1.1951 21.2431 C.ar 1 0.0000 24 S2 2.9429 0.5348 19.8028 S.2 1 0.0000 25 C16 1.6622 -0.2781 20.6110 C.ar 1 0.0000 26 C17 1.7361 -0.0524 21.9828 C.ar 1 0.0000 27 C18 2.8355 0.7892 22.3320 C.ar 1 0.0000 28 N5 0.8494 -0.5900 22.8595 N.ar 1 0.0000 29 C19 -0.1303 -1.3561 22.3633 C.ar 1 0.0000 30 C20 -0.2772 -1.6382 21.0057 C.ar 1 0.0000 31 C21 0.6329 -1.0906 20.0803 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0819 8.7322 23.0243 H 1 0.0000 35 H4 5.1376 7.4777 24.2853 H 1 0.0000 36 H5 7.3430 6.9213 21.2472 H 1 0.0000 37 H6 6.0094 7.9341 20.6437 H 1 0.0000 38 H7 6.4710 5.4233 19.6348 H 1 0.0000 39 H8 4.8213 6.0790 19.7798 H 1 0.0000 40 H9 6.3099 4.2432 21.7154 H 1 0.0000 41 H10 4.2653 3.9299 19.9579 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_15 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -101.471248 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7582 8.9477 23.7315 N.am 1 0.0000 14 C11 4.7543 9.5032 25.0492 C.3 1 0.0000 15 C12 3.5425 10.4226 24.9858 C.3 1 0.0000 16 C13 3.4830 10.8100 23.5133 C.3 1 0.0000 17 C14 3.8900 9.5238 22.8118 C.2 1 0.0000 18 O1 3.5767 9.0536 21.7394 O.2 1 0.0000 19 N4 2.1343 11.2128 23.1306 N.3 1 0.0000 20 S1 1.9835 12.8503 23.2890 S.o2 1 0.0000 21 O2 2.3427 13.2403 24.6392 O.2 1 0.0000 22 O3 0.6115 13.2369 23.0234 O.2 1 0.0000 23 C15 3.0524 13.6515 22.1427 C.ar 1 0.0000 24 S2 2.7978 13.6134 20.4713 S.2 1 0.0000 25 C16 4.2322 14.5060 20.1552 C.ar 1 0.0000 26 C17 4.8622 14.8469 21.3490 C.ar 1 0.0000 27 C18 4.1561 14.3580 22.4897 C.ar 1 0.0000 28 N5 6.0134 15.5660 21.3869 N.ar 1 0.0000 29 C19 6.5503 15.9440 20.2200 C.ar 1 0.0000 30 C20 5.9855 15.6507 18.9793 C.ar 1 0.0000 31 C21 4.7911 14.9063 18.9188 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3347 6.9703 23.9585 H 1 0.0000 35 H4 5.5082 7.6334 22.3162 H 1 0.0000 36 H5 5.6679 10.0628 25.2482 H 1 0.0000 37 H6 4.6280 8.7305 25.8069 H 1 0.0000 38 H7 3.6839 11.3010 25.6156 H 1 0.0000 39 H8 2.6359 9.8981 25.2897 H 1 0.0000 40 H9 4.1801 11.6173 23.2916 H 1 0.0000 41 H10 1.4571 10.7488 23.7348 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_16 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -101.246254 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7538 8.9293 23.7748 N.am 1 0.0000 14 C11 4.7505 10.1796 23.0807 C.3 1 0.0000 15 C12 3.8994 11.0371 24.0070 C.3 1 0.0000 16 C13 2.9744 10.0190 24.6625 C.3 1 0.0000 17 C14 3.8825 8.8141 24.8514 C.2 1 0.0000 18 O1 3.9074 7.9447 25.6956 O.2 1 0.0000 19 N4 2.4787 10.5089 25.9439 N.3 1 0.0000 20 S1 0.8523 10.7788 25.8378 S.o2 1 0.0000 21 O2 0.5468 11.3935 24.5600 O.2 1 0.0000 22 O3 0.4383 11.6625 26.9102 O.2 1 0.0000 23 C15 -0.0064 9.2481 25.9730 C.ar 1 0.0000 24 S2 0.3437 8.1032 27.1672 S.2 1 0.0000 25 C16 -0.8171 6.9945 26.5530 C.ar 1 0.0000 26 C17 -1.4782 7.5442 25.4579 C.ar 1 0.0000 27 C18 -1.0071 8.8558 25.1469 C.ar 1 0.0000 28 N5 -2.4563 6.8819 24.7883 N.ar 1 0.0000 29 C19 -2.7755 5.6514 25.2088 C.ar 1 0.0000 30 C20 -2.1691 5.0262 26.2977 C.ar 1 0.0000 31 C21 -1.1527 5.6970 27.0059 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3456 6.9496 23.9313 H 1 0.0000 35 H4 5.5006 7.6680 22.3105 H 1 0.0000 36 H5 4.2954 10.0867 22.0950 H 1 0.0000 37 H6 5.7580 10.5822 22.9802 H 1 0.0000 38 H7 3.3301 11.7763 23.4433 H 1 0.0000 39 H8 4.5163 11.5420 24.7511 H 1 0.0000 40 H9 2.1320 9.7798 24.0144 H 1 0.0000 41 H10 2.9531 11.3793 26.1812 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_17 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.700860 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.0065 7.2941 24.5554 N.am 1 0.0000 14 C11 4.7327 8.0948 25.7082 C.3 1 0.0000 15 C12 4.3491 7.0329 26.7294 C.3 1 0.0000 16 C13 3.7640 5.9223 25.8656 C.3 1 0.0000 17 C14 4.6546 5.9518 24.6335 C.2 1 0.0000 18 O1 5.0146 5.0777 23.8748 O.2 1 0.0000 19 N4 3.8462 4.6327 26.5422 N.3 1 0.0000 20 S1 2.9830 4.6939 27.9495 S.o2 1 0.0000 21 O2 1.8828 5.6275 27.8013 O.2 1 0.0000 22 O3 3.8475 5.1332 29.0275 O.2 1 0.0000 23 C15 2.3493 3.0938 28.3190 C.ar 1 0.0000 24 S2 3.3045 1.8561 28.9634 S.2 1 0.0000 25 C16 2.0043 0.7324 28.9330 C.ar 1 0.0000 26 C17 0.8475 1.3447 28.4585 C.ar 1 0.0000 27 C18 1.0621 2.7160 28.1236 C.ar 1 0.0000 28 N5 -0.3332 0.6839 28.3438 N.ar 1 0.0000 29 C19 -0.3614 -0.6071 28.6981 C.ar 1 0.0000 30 C20 0.7469 -1.2978 29.1869 C.ar 1 0.0000 31 C21 1.9807 -0.6298 29.3140 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5862 7.1156 22.5740 H 1 0.0000 35 H4 5.0684 8.7427 23.0753 H 1 0.0000 36 H5 3.9108 8.7868 25.5263 H 1 0.0000 37 H6 5.6141 8.6515 26.0251 H 1 0.0000 38 H7 3.6071 7.4143 27.4311 H 1 0.0000 39 H8 5.2238 6.6826 27.2783 H 1 0.0000 40 H9 2.7266 6.1317 25.6070 H 1 0.0000 41 H10 4.8210 4.4198 26.7500 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_18 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.265802 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5758 6.8998 22.3025 N.am 1 0.0000 14 C11 6.0298 7.2355 20.9887 C.3 1 0.0000 15 C12 5.5548 6.0310 20.1880 C.3 1 0.0000 16 C13 5.5670 4.9083 21.2182 C.3 1 0.0000 17 C14 5.0942 5.6086 22.4824 C.2 1 0.0000 18 O1 4.4560 5.2146 23.4347 O.2 1 0.0000 19 N4 4.6528 3.8371 20.8380 N.3 1 0.0000 20 S1 5.4175 2.8034 19.8008 S.o2 1 0.0000 21 O2 6.0974 3.5668 18.7717 O.2 1 0.0000 22 O3 4.4406 1.9261 19.1856 O.2 1 0.0000 23 C15 6.5928 1.8419 20.6912 C.ar 1 0.0000 24 S2 6.7738 1.9397 22.3697 S.2 1 0.0000 25 C16 8.0753 0.8171 22.3717 C.ar 1 0.0000 26 C17 8.3223 0.3612 21.0796 C.ar 1 0.0000 27 C18 7.4434 0.9529 20.1222 C.ar 1 0.0000 28 N5 9.2934 -0.5454 20.7990 N.ar 1 0.0000 29 C19 10.0355 -0.9984 21.8173 C.ar 1 0.0000 30 C20 9.8547 -0.6001 23.1413 C.ar 1 0.0000 31 C21 8.8520 0.3389 23.4531 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0642 8.7460 23.0924 H 1 0.0000 35 H4 5.1583 7.4118 24.2663 H 1 0.0000 36 H5 7.1146 7.3326 20.9549 H 1 0.0000 37 H6 5.5704 8.1567 20.6316 H 1 0.0000 38 H7 6.2364 5.8140 19.3654 H 1 0.0000 39 H8 4.5499 6.1920 19.7961 H 1 0.0000 40 H9 6.5701 4.5024 21.3442 H 1 0.0000 41 H10 3.8346 4.2359 20.3793 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_19 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -99.937780 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5817 6.7667 22.4364 N.am 1 0.0000 14 C11 5.7667 5.4093 22.8466 C.3 1 0.0000 15 C12 5.9016 4.7037 21.5044 C.3 1 0.0000 16 C13 5.0740 5.5799 20.5720 C.3 1 0.0000 17 C14 5.3698 6.9823 21.0798 C.2 1 0.0000 18 O1 5.4307 8.0517 20.5124 O.2 1 0.0000 19 N4 5.5016 5.4221 19.1864 N.3 1 0.0000 20 S1 4.1778 5.4288 18.1980 S.o2 1 0.0000 21 O2 3.3216 4.3059 18.5295 O.2 1 0.0000 22 O3 4.6057 5.3190 16.8170 O.2 1 0.0000 23 C15 3.2877 6.9312 18.4199 C.ar 1 0.0000 24 S2 3.9160 8.4409 17.9891 S.2 1 0.0000 25 C16 2.5294 9.2707 18.5746 C.ar 1 0.0000 26 C17 1.5920 8.3628 19.0597 C.ar 1 0.0000 27 C18 2.0413 7.0121 18.9468 C.ar 1 0.0000 28 N5 0.3960 8.7523 19.5713 N.ar 1 0.0000 29 C19 0.1323 10.0645 19.6089 C.ar 1 0.0000 30 C20 1.0101 11.0419 19.1415 C.ar 1 0.0000 31 C21 2.2554 10.6582 18.6064 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1005 8.7137 22.9576 H 1 0.0000 35 H4 5.1175 7.5451 24.2996 H 1 0.0000 36 H5 4.9061 5.0411 23.4046 H 1 0.0000 37 H6 6.6674 5.2943 23.4488 H 1 0.0000 38 H7 5.4977 3.6923 21.5512 H 1 0.0000 39 H8 6.9434 4.6659 21.1842 H 1 0.0000 40 H9 4.0129 5.3469 20.6537 H 1 0.0000 41 H10 5.9988 4.5384 19.0831 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_20 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -99.751750 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.1283 6.9514 24.3884 N.am 1 0.0000 14 C11 4.6497 7.4274 25.6490 C.3 1 0.0000 15 C12 4.5035 6.1271 26.4272 C.3 1 0.0000 16 C13 4.2136 5.1049 25.3350 C.3 1 0.0000 17 C14 5.0990 5.5758 24.1920 C.2 1 0.0000 18 O1 5.6700 4.9718 23.3097 O.2 1 0.0000 19 N4 4.5809 3.7600 25.7640 N.3 1 0.0000 20 S1 3.9404 2.6544 24.7167 S.o2 1 0.0000 21 O2 2.6200 3.0894 24.3028 O.2 1 0.0000 22 O3 3.8404 1.3667 25.3756 O.2 1 0.0000 23 C15 4.9813 2.5128 23.3043 C.ar 1 0.0000 24 S2 6.5420 1.8658 23.3771 S.2 1 0.0000 25 C16 6.8251 2.1612 21.7078 C.ar 1 0.0000 26 C17 5.6956 2.7219 21.1178 C.ar 1 0.0000 27 C18 4.6325 2.9029 22.0537 C.ar 1 0.0000 28 N5 5.6447 3.0440 19.7997 N.ar 1 0.0000 29 C19 6.7363 2.8130 19.0596 C.ar 1 0.0000 30 C20 7.9077 2.2514 19.5661 C.ar 1 0.0000 31 C21 7.9803 1.9096 20.9307 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5580 7.3658 22.4040 H 1 0.0000 35 H4 5.0041 8.7526 23.3720 H 1 0.0000 36 H5 3.6927 7.9381 25.5447 H 1 0.0000 37 H6 5.3692 8.0952 26.1220 H 1 0.0000 38 H7 3.6779 6.1859 27.1365 H 1 0.0000 39 H8 5.4239 5.8824 26.9584 H 1 0.0000 40 H9 3.1619 5.1215 25.0513 H 1 0.0000 41 H10 4.2171 3.5914 26.7011 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_21 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -99.466592 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5333 7.2543 22.0745 N.am 1 0.0000 14 C11 5.7972 8.0076 20.8879 C.3 1 0.0000 15 C12 5.3396 7.0383 19.8068 C.3 1 0.0000 16 C13 5.5731 5.6755 20.4473 C.3 1 0.0000 17 C14 5.1928 5.9183 21.8994 C.2 1 0.0000 18 O1 4.7092 5.1922 22.7409 O.2 1 0.0000 19 N4 4.7190 4.6587 19.8437 N.3 1 0.0000 20 S1 5.2427 4.3403 18.3096 S.o2 1 0.0000 21 O2 6.6453 3.9721 18.3445 O.2 1 0.0000 22 O3 5.0738 5.5221 17.4866 O.2 1 0.0000 23 C15 4.3043 3.0138 17.6328 C.ar 1 0.0000 24 S2 2.6134 2.9903 17.6395 S.2 1 0.0000 25 C16 2.5557 1.4331 16.9145 C.ar 1 0.0000 26 C17 3.8435 0.9758 16.6485 C.ar 1 0.0000 27 C18 4.8424 1.9112 17.0560 C.ar 1 0.0000 28 N5 4.0848 -0.2259 16.0642 N.ar 1 0.0000 29 C19 3.0300 -0.9876 15.7477 C.ar 1 0.0000 30 C20 1.7077 -0.6072 15.9737 C.ar 1 0.0000 31 C21 1.4364 0.6359 16.5781 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9981 8.7483 23.4071 H 1 0.0000 35 H4 5.2567 7.1405 24.1247 H 1 0.0000 36 H5 6.8575 8.2395 20.7911 H 1 0.0000 37 H6 5.2189 8.9307 20.8651 H 1 0.0000 38 H7 5.9357 7.1518 18.9012 H 1 0.0000 39 H8 4.2852 7.1843 19.5700 H 1 0.0000 40 H9 6.6161 5.3737 20.3582 H 1 0.0000 41 H10 3.7583 4.9976 19.8117 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_22 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -99.192596 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5186 7.3408 22.0393 N.am 1 0.0000 14 C11 4.3099 7.4449 21.2823 C.3 1 0.0000 15 C12 4.6273 6.5619 20.0835 C.3 1 0.0000 16 C13 6.1414 6.6820 19.9609 C.3 1 0.0000 17 C14 6.5930 6.7210 21.4123 C.2 1 0.0000 18 O1 7.6030 6.3288 21.9557 O.2 1 0.0000 19 N4 6.7047 5.5296 19.2664 N.3 1 0.0000 20 S1 8.3289 5.7510 19.0610 S.o2 1 0.0000 21 O2 8.6607 7.1429 19.2987 O.2 1 0.0000 22 O3 8.6978 5.3911 17.7057 O.2 1 0.0000 23 C15 9.2079 4.7355 20.1988 C.ar 1 0.0000 24 S2 9.1267 3.0466 20.1721 S.2 1 0.0000 25 C16 10.1395 2.8996 21.5530 C.ar 1 0.0000 26 C17 10.5499 4.1570 21.9874 C.ar 1 0.0000 27 C18 10.0141 5.2069 21.1814 C.ar 1 0.0000 28 N5 11.3691 4.3280 23.0567 N.ar 1 0.0000 29 C19 11.7790 3.2326 23.7086 C.ar 1 0.0000 30 C20 11.4212 1.9361 23.3407 C.ar 1 0.0000 31 C21 10.5728 1.7377 22.2338 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9868 8.7355 23.4767 H 1 0.0000 35 H4 5.2791 7.0876 24.0817 H 1 0.0000 36 H5 4.1175 8.4735 20.9787 H 1 0.0000 37 H6 3.4556 7.0643 21.8415 H 1 0.0000 38 H7 4.1320 6.9292 19.1845 H 1 0.0000 39 H8 4.3299 5.5290 20.2674 H 1 0.0000 40 H9 6.4213 7.5949 19.4364 H 1 0.0000 41 H10 6.2572 5.4297 18.3561 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_23 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.772051 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7656 8.9724 23.6655 N.am 1 0.0000 14 C11 4.8578 10.1915 22.9237 C.3 1 0.0000 15 C12 3.9715 11.1146 23.7483 C.3 1 0.0000 16 C13 2.9652 10.1557 24.3726 C.3 1 0.0000 17 C14 3.8137 8.9312 24.6772 C.2 1 0.0000 18 O1 3.7455 8.0981 25.5550 O.2 1 0.0000 19 N4 2.3939 10.7154 25.5924 N.3 1 0.0000 20 S1 1.2847 11.8747 25.1988 S.o2 1 0.0000 21 O2 0.2812 11.3049 24.3201 O.2 1 0.0000 22 O3 1.9512 12.9714 24.5239 O.2 1 0.0000 23 C15 0.5122 12.4692 26.6645 C.ar 1 0.0000 24 S2 1.0692 13.8241 27.5093 S.2 1 0.0000 25 C16 -0.1233 13.6460 28.7342 C.ar 1 0.0000 26 C17 -0.9515 12.5639 28.4487 C.ar 1 0.0000 27 C18 -0.5787 11.9047 27.2381 C.ar 1 0.0000 28 N5 -1.9879 12.2070 29.2501 N.ar 1 0.0000 29 C19 -2.1981 12.9318 30.3562 C.ar 1 0.0000 30 C20 -1.4220 14.0326 30.7169 C.ar 1 0.0000 31 C21 -0.3427 14.4193 29.8983 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3182 7.0031 23.9978 H 1 0.0000 35 H4 5.5191 7.5818 22.3270 H 1 0.0000 36 H5 4.4737 10.0716 21.9110 H 1 0.0000 37 H6 5.8836 10.5567 22.8832 H 1 0.0000 38 H7 3.4718 11.8472 23.1143 H 1 0.0000 39 H8 4.5492 11.6305 24.5159 H 1 0.0000 40 H9 2.1650 9.9165 23.6730 H 1 0.0000 41 H10 3.1353 11.1309 26.1550 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_24 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.735026 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8595 7.8357 24.6006 N.am 1 0.0000 14 C11 4.1788 6.6604 25.0480 C.3 1 0.0000 15 C12 3.3482 7.2119 26.1986 C.3 1 0.0000 16 C13 4.1868 8.3831 26.6958 C.3 1 0.0000 17 C14 4.7508 8.9619 25.4078 C.2 1 0.0000 18 O1 5.0453 10.0942 25.0909 O.2 1 0.0000 19 N4 3.3600 9.3616 27.3934 N.3 1 0.0000 20 S1 3.8200 9.4403 28.9782 S.o2 1 0.0000 21 O2 4.5858 8.2564 29.3184 O.2 1 0.0000 22 O3 2.6417 9.5120 29.8201 O.2 1 0.0000 23 C15 4.8110 10.8731 29.2309 C.ar 1 0.0000 24 S2 4.2210 12.2776 29.9650 S.2 1 0.0000 25 C16 5.7095 13.1089 29.7466 C.ar 1 0.0000 26 C17 6.6453 12.2737 29.1424 C.ar 1 0.0000 27 C18 6.1124 10.9781 28.8663 C.ar 1 0.0000 28 N5 7.9119 12.6772 28.8654 N.ar 1 0.0000 29 C19 8.2498 13.9325 29.1861 C.ar 1 0.0000 30 C20 7.3791 14.8343 29.7967 C.ar 1 0.0000 31 C21 6.0611 14.4347 30.0929 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5787 6.8627 22.9183 H 1 0.0000 35 H4 5.1874 8.5846 22.6968 H 1 0.0000 36 H5 4.8800 5.9007 25.3922 H 1 0.0000 37 H6 3.5461 6.2439 24.2648 H 1 0.0000 38 H7 3.2182 6.4643 26.9812 H 1 0.0000 39 H8 2.3714 7.5494 25.8507 H 1 0.0000 40 H9 4.9831 8.0428 27.3568 H 1 0.0000 41 H10 2.3817 9.0816 27.3367 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_25 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.668781 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5781 6.8649 22.3343 N.am 1 0.0000 14 C11 5.9663 7.1778 20.9940 C.3 1 0.0000 15 C12 5.5162 5.9284 20.2496 C.3 1 0.0000 16 C13 5.6182 4.8411 21.3123 C.3 1 0.0000 17 C14 5.1625 5.5602 22.5721 C.2 1 0.0000 18 O1 4.5793 5.1693 23.5603 O.2 1 0.0000 19 N4 4.7396 3.7191 21.0011 N.3 1 0.0000 20 S1 5.2464 2.3790 21.8236 S.o2 1 0.0000 21 O2 5.3203 2.6809 23.2404 O.2 1 0.0000 22 O3 6.5571 1.9852 21.3445 O.2 1 0.0000 23 C15 4.1057 1.0641 21.5623 C.ar 1 0.0000 24 S2 3.7604 0.4414 20.0284 S.2 1 0.0000 25 C16 2.5944 -0.6565 20.6523 C.ar 1 0.0000 26 C17 2.5194 -0.5459 22.0381 C.ar 1 0.0000 27 C18 3.4133 0.4435 22.5489 C.ar 1 0.0000 28 N5 1.6830 -1.3099 22.7868 N.ar 1 0.0000 29 C19 0.9037 -2.1907 22.1468 C.ar 1 0.0000 30 C20 0.9166 -2.3710 20.7641 C.ar 1 0.0000 31 C21 1.7777 -1.5885 19.9700 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0729 8.7397 23.0582 H 1 0.0000 35 H4 5.1479 7.4446 24.2764 H 1 0.0000 36 H5 7.0436 7.3215 20.9147 H 1 0.0000 37 H6 5.4525 8.0660 20.6274 H 1 0.0000 38 H7 6.1753 5.7153 19.4079 H 1 0.0000 39 H8 4.4910 6.0324 19.8928 H 1 0.0000 40 H9 6.6427 4.4840 21.4111 H 1 0.0000 41 H10 4.7673 3.5340 19.9992 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_26 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.247234 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5640 7.0297 22.2009 N.am 1 0.0000 14 C11 6.1120 5.7090 22.1821 C.3 1 0.0000 15 C12 6.0454 5.3755 20.6982 C.3 1 0.0000 16 C13 4.8539 6.1940 20.2162 C.3 1 0.0000 17 C14 4.9816 7.4776 21.0212 C.2 1 0.0000 18 O1 4.6848 8.6249 20.7663 O.2 1 0.0000 19 N4 4.9447 6.4604 18.7850 N.3 1 0.0000 20 S1 4.6273 5.0731 17.9459 S.o2 1 0.0000 21 O2 5.6871 4.1116 18.1835 O.2 1 0.0000 22 O3 4.5546 5.3717 16.5289 O.2 1 0.0000 23 C15 3.0925 4.4000 18.4843 C.ar 1 0.0000 24 S2 1.6382 5.2597 18.4097 S.2 1 0.0000 25 C16 0.7559 3.9814 19.1456 C.ar 1 0.0000 26 C17 1.5951 2.9006 19.4029 C.ar 1 0.0000 27 C18 2.9406 3.1548 18.9983 C.ar 1 0.0000 28 N5 1.1500 1.7506 19.9714 N.ar 1 0.0000 29 C19 -0.1468 1.6779 20.2967 C.ar 1 0.0000 30 C20 -1.0581 2.7089 20.0713 C.ar 1 0.0000 31 C21 -0.6163 3.9096 19.4819 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0357 8.7585 23.2140 H 1 0.0000 35 H4 5.1958 7.3006 24.2218 H 1 0.0000 36 H5 5.5090 5.0192 22.7721 H 1 0.0000 37 H6 7.1388 5.6984 22.5464 H 1 0.0000 38 H7 5.8757 4.3098 20.5435 H 1 0.0000 39 H8 6.9602 5.6770 20.1870 H 1 0.0000 40 H9 3.9152 5.6851 20.4323 H 1 0.0000 41 H10 5.8834 6.7873 18.5593 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_27 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.166575 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5333 7.2543 22.0745 N.am 1 0.0000 14 C11 6.2454 6.0573 21.7504 C.3 1 0.0000 15 C12 6.0474 5.9868 20.2426 C.3 1 0.0000 16 C13 4.7090 6.6865 20.0398 C.3 1 0.0000 17 C14 4.7604 7.8107 21.0623 C.2 1 0.0000 18 O1 4.2858 8.9261 21.0623 O.2 1 0.0000 19 N4 4.5926 7.2140 18.6848 N.3 1 0.0000 20 S1 4.3375 5.9685 17.6297 S.o2 1 0.0000 21 O2 5.4533 5.0440 17.6947 O.2 1 0.0000 22 O3 4.2222 6.4927 16.2827 O.2 1 0.0000 23 C15 2.8527 5.1279 18.0625 C.ar 1 0.0000 24 S2 1.3441 5.8912 18.0970 S.2 1 0.0000 25 C16 0.5514 4.4687 18.6469 C.ar 1 0.0000 26 C17 1.4615 3.4212 18.7595 C.ar 1 0.0000 27 C18 2.7858 3.8170 18.4012 C.ar 1 0.0000 28 N5 1.0959 2.1774 19.1636 N.ar 1 0.0000 29 C19 -0.1921 1.9751 19.4684 C.ar 1 0.0000 30 C20 -1.1708 2.9643 19.3801 C.ar 1 0.0000 31 C21 -0.8119 4.2608 18.9622 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9981 8.7483 23.4071 H 1 0.0000 35 H4 5.2567 7.1405 24.1247 H 1 0.0000 36 H5 5.8139 5.1898 22.2491 H 1 0.0000 37 H6 7.3006 6.1389 22.0096 H 1 0.0000 38 H7 6.0033 4.9525 19.9013 H 1 0.0000 39 H8 6.8467 6.5105 19.7172 H 1 0.0000 40 H9 3.8786 6.0102 20.2391 H 1 0.0000 41 H10 5.4525 7.7008 18.4349 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_28 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.007544 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.2166 6.7491 24.2111 N.am 1 0.0000 14 C11 4.3756 6.9372 25.3524 C.3 1 0.0000 15 C12 4.4591 5.5704 26.0177 C.3 1 0.0000 16 C13 4.7059 4.6320 24.8428 C.3 1 0.0000 17 C14 5.6284 5.4475 23.9507 C.2 1 0.0000 18 O1 6.5164 5.1215 23.1927 O.2 1 0.0000 19 N4 5.3531 3.4007 25.2816 N.3 1 0.0000 20 S1 4.2319 2.4085 25.9800 S.o2 1 0.0000 21 O2 3.1968 2.0936 25.0139 O.2 1 0.0000 22 O3 3.6395 3.0776 27.1219 O.2 1 0.0000 23 C15 5.0124 0.9222 26.5094 C.ar 1 0.0000 24 S2 6.0356 0.0186 25.5113 S.2 1 0.0000 25 C16 6.2612 -1.1926 26.7097 C.ar 1 0.0000 26 C17 5.5700 -0.8581 27.8710 C.ar 1 0.0000 27 C18 4.8662 0.3776 27.7422 C.ar 1 0.0000 28 N5 5.5881 -1.6394 28.9815 N.ar 1 0.0000 29 C19 6.2971 -2.7742 28.9330 C.ar 1 0.0000 30 C20 7.0220 -3.1844 27.8148 C.ar 1 0.0000 31 C21 7.0165 -2.3875 26.6532 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5227 7.5647 22.3310 H 1 0.0000 35 H4 4.9724 8.7072 23.5795 H 1 0.0000 36 H5 3.3534 7.1748 25.0590 H 1 0.0000 37 H6 4.7589 7.7212 26.0048 H 1 0.0000 38 H7 3.5263 5.3243 26.5253 H 1 0.0000 39 H8 5.2835 5.5309 26.7304 H 1 0.0000 40 H9 3.7748 4.3908 24.3311 H 1 0.0000 41 H10 6.0805 3.6226 25.9602 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_29 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.974712 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5333 7.2543 22.0745 N.am 1 0.0000 14 C11 6.2454 6.0573 21.7504 C.3 1 0.0000 15 C12 6.0474 5.9868 20.2426 C.3 1 0.0000 16 C13 4.7090 6.6865 20.0398 C.3 1 0.0000 17 C14 4.7604 7.8107 21.0623 C.2 1 0.0000 18 O1 4.2858 8.9261 21.0623 O.2 1 0.0000 19 N4 4.5926 7.2140 18.6848 N.3 1 0.0000 20 S1 4.5537 5.9613 17.6084 S.o2 1 0.0000 21 O2 3.4140 5.1117 17.8967 O.2 1 0.0000 22 O3 5.7745 5.1876 17.7234 O.2 1 0.0000 23 C15 4.4128 6.5973 15.9731 C.ar 1 0.0000 24 S2 3.1104 7.5512 15.4696 S.2 1 0.0000 25 C16 3.7047 7.6486 13.8599 C.ar 1 0.0000 26 C17 4.9164 6.9718 13.7503 C.ar 1 0.0000 27 C18 5.3189 6.3835 14.9876 C.ar 1 0.0000 28 N5 5.6105 6.9024 12.5853 N.ar 1 0.0000 29 C19 5.0874 7.5077 11.5117 C.ar 1 0.0000 30 C20 3.8833 8.2106 11.5319 C.ar 1 0.0000 31 C21 3.1486 8.2948 12.7309 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9981 8.7483 23.4071 H 1 0.0000 35 H4 5.2567 7.1405 24.1247 H 1 0.0000 36 H5 5.8139 5.1898 22.2491 H 1 0.0000 37 H6 7.3006 6.1389 22.0096 H 1 0.0000 38 H7 6.0033 4.9525 19.9013 H 1 0.0000 39 H8 6.8467 6.5105 19.7172 H 1 0.0000 40 H9 3.8786 6.0102 20.2391 H 1 0.0000 41 H10 5.3935 7.8112 18.4830 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_30 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.768307 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.4645 7.6101 21.9708 N.am 1 0.0000 14 C11 4.4926 8.3106 21.1901 C.3 1 0.0000 15 C12 4.5497 7.5428 19.8767 C.3 1 0.0000 16 C13 5.9848 7.0317 19.8409 C.3 1 0.0000 17 C14 6.2536 6.6856 21.2968 C.2 1 0.0000 18 O1 6.9510 5.8379 21.8111 O.2 1 0.0000 19 N4 6.1007 5.8521 18.9906 N.3 1 0.0000 20 S1 6.0834 6.3135 17.4044 S.o2 1 0.0000 21 O2 7.3367 6.9665 17.0774 O.2 1 0.0000 22 O3 4.9861 7.2347 17.1814 O.2 1 0.0000 23 C15 5.8768 4.8949 16.3830 C.ar 1 0.0000 24 S2 4.4013 4.0831 16.2295 S.2 1 0.0000 25 C16 5.0779 2.8899 15.1939 C.ar 1 0.0000 26 C17 6.4228 3.1613 14.9579 C.ar 1 0.0000 27 C18 6.8637 4.3350 15.6412 C.ar 1 0.0000 28 N5 7.1959 2.3797 14.1608 N.ar 1 0.0000 29 C19 6.6249 1.3077 13.5973 C.ar 1 0.0000 30 C20 5.2854 0.9635 13.7751 C.ar 1 0.0000 31 C21 4.4667 1.7619 14.5977 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9615 8.6691 23.6794 H 1 0.0000 35 H4 5.3455 6.9498 23.9311 H 1 0.0000 36 H5 4.7702 9.3553 21.0523 H 1 0.0000 37 H6 3.5025 8.2533 21.6414 H 1 0.0000 38 H7 4.3474 8.1992 19.0302 H 1 0.0000 39 H8 3.8392 6.7156 19.8747 H 1 0.0000 40 H9 6.6674 7.8034 19.4868 H 1 0.0000 41 H10 5.3176 5.2252 19.1711 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_31 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.280711 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7605 8.9563 23.7096 N.am 1 0.0000 14 C11 4.4227 9.9574 22.7459 C.3 1 0.0000 15 C12 3.7434 11.0018 23.6208 C.3 1 0.0000 16 C13 3.1536 10.1694 24.7527 C.3 1 0.0000 17 C14 4.2207 9.1105 24.9810 C.2 1 0.0000 18 O1 4.5715 8.5177 25.9784 O.2 1 0.0000 19 N4 2.9523 10.9786 25.9495 N.3 1 0.0000 20 S1 1.6540 10.4011 26.7921 S.o2 1 0.0000 21 O2 0.4408 10.6403 26.0339 O.2 1 0.0000 22 O3 1.5668 11.0804 28.0702 O.2 1 0.0000 23 C15 1.8489 8.6719 27.0576 C.ar 1 0.0000 24 S2 1.7641 7.5373 25.8066 S.2 1 0.0000 25 C16 1.9710 6.2167 26.8870 C.ar 1 0.0000 26 C17 2.1371 6.6794 28.1895 C.ar 1 0.0000 27 C18 2.0801 8.1041 28.2667 C.ar 1 0.0000 28 N5 2.3324 5.8433 29.2414 N.ar 1 0.0000 29 C19 2.3541 4.5273 28.9953 C.ar 1 0.0000 30 C20 2.2008 3.9773 27.7232 C.ar 1 0.0000 31 C21 1.9979 4.8279 26.6188 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3292 6.9810 23.9718 H 1 0.0000 35 H4 5.5119 7.6162 22.3195 H 1 0.0000 36 H5 3.7416 9.5684 21.9896 H 1 0.0000 37 H6 5.3118 10.3611 22.2624 H 1 0.0000 38 H7 2.9604 11.5241 23.0708 H 1 0.0000 39 H8 4.4658 11.7246 24.0015 H 1 0.0000 40 H9 2.2076 9.7179 24.4559 H 1 0.0000 41 H10 2.7798 11.9463 25.6799 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_32 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.188680 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8021 9.0337 23.4159 N.am 1 0.0000 14 C11 4.6933 9.8326 24.5969 C.3 1 0.0000 15 C12 3.5612 10.7777 24.2191 C.3 1 0.0000 16 C13 3.6884 10.8761 22.7038 C.3 1 0.0000 17 C14 4.0801 9.4612 22.3079 C.2 1 0.0000 18 O1 3.8535 8.8080 21.3123 O.2 1 0.0000 19 N4 2.4199 11.2598 22.0945 N.3 1 0.0000 20 S1 2.0275 12.7952 22.5612 S.o2 1 0.0000 21 O2 1.9049 12.8447 24.0056 O.2 1 0.0000 22 O3 0.7663 13.1765 21.9559 O.2 1 0.0000 23 C15 3.2892 13.9069 22.0408 C.ar 1 0.0000 24 S2 3.7135 14.1166 20.4173 S.2 1 0.0000 25 C16 4.9670 15.2256 20.8085 C.ar 1 0.0000 26 C17 5.0108 15.4399 22.1835 C.ar 1 0.0000 27 C18 4.0214 14.6809 22.8790 C.ar 1 0.0000 28 N5 5.9033 16.2840 22.7622 N.ar 1 0.0000 29 C19 6.7705 16.9173 21.9623 C.ar 1 0.0000 30 C20 6.7949 16.7657 20.5764 C.ar 1 0.0000 31 C21 5.8767 15.8953 19.9569 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2569 7.1404 24.1250 H 1 0.0000 35 H4 5.5528 7.3980 22.3892 H 1 0.0000 36 H5 5.6161 10.3769 24.7959 H 1 0.0000 37 H6 4.4332 9.2273 25.4648 H 1 0.0000 38 H7 3.6933 11.7536 24.6866 H 1 0.0000 39 H8 2.5934 10.3645 24.5049 H 1 0.0000 40 H9 4.4590 11.5922 22.4205 H 1 0.0000 41 H10 1.6898 10.6156 22.3960 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_33 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.868134 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.4123 6.4511 23.6344 N.am 1 0.0000 14 C11 5.9736 5.4448 22.7874 C.3 1 0.0000 15 C12 5.2814 4.1923 23.3068 C.3 1 0.0000 16 C13 5.0178 4.5282 24.7695 C.3 1 0.0000 17 C14 4.6607 6.0052 24.7150 C.2 1 0.0000 18 O1 3.9199 6.6836 25.3935 O.2 1 0.0000 19 N4 3.9104 3.7393 25.2978 N.3 1 0.0000 20 S1 4.3906 2.1689 25.4784 S.o2 1 0.0000 21 O2 4.5897 1.5712 24.1718 O.2 1 0.0000 22 O3 3.3696 1.4313 26.1966 O.2 1 0.0000 23 C15 5.8994 2.1173 26.3836 C.ar 1 0.0000 24 S2 5.9576 2.1798 28.0725 S.2 1 0.0000 25 C16 7.6760 2.1537 28.0907 C.ar 1 0.0000 26 C17 8.1718 2.0615 26.7930 C.ar 1 0.0000 27 C18 7.1284 2.0249 25.8189 C.ar 1 0.0000 28 N5 9.5013 2.0107 26.5218 N.ar 1 0.0000 29 C19 10.3502 2.0612 27.5560 C.ar 1 0.0000 30 C20 9.9419 2.1491 28.8864 C.ar 1 0.0000 31 C21 8.5670 2.2022 29.1885 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3958 8.0634 22.3327 H 1 0.0000 35 H4 4.9509 8.4347 24.0153 H 1 0.0000 36 H5 7.0547 5.3806 22.9078 H 1 0.0000 37 H6 5.7339 5.6264 21.7402 H 1 0.0000 38 H7 5.9298 3.3206 23.2167 H 1 0.0000 39 H8 4.3485 4.0096 22.7725 H 1 0.0000 40 H9 5.9062 4.3597 25.3771 H 1 0.0000 41 H10 3.1239 3.7823 24.6508 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_34 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.584231 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5595 7.0689 22.1748 N.am 1 0.0000 14 C11 6.2589 5.8275 22.0529 C.3 1 0.0000 15 C12 6.1023 5.5373 20.5667 C.3 1 0.0000 16 C13 4.7829 6.2173 20.2220 C.3 1 0.0000 17 C14 4.8255 7.4797 21.0684 C.2 1 0.0000 18 O1 4.3712 8.5891 20.8893 O.2 1 0.0000 19 N4 4.7143 6.5397 18.8011 N.3 1 0.0000 20 S1 3.1392 6.7878 18.3688 S.o2 1 0.0000 21 O2 2.3443 5.6391 18.7592 O.2 1 0.0000 22 O3 3.0552 6.9678 16.9325 O.2 1 0.0000 23 C15 2.5284 8.2267 19.1781 C.ar 1 0.0000 24 S2 2.9874 9.7926 18.7341 S.2 1 0.0000 25 C16 2.0543 10.5047 19.9896 C.ar 1 0.0000 26 C17 1.3778 9.5212 20.7061 C.ar 1 0.0000 27 C18 1.6513 8.2099 20.2117 C.ar 1 0.0000 28 N5 0.5570 9.8122 21.7480 N.ar 1 0.0000 29 C19 0.4140 11.0994 22.0875 C.ar 1 0.0000 30 C20 1.0491 12.1481 21.4233 C.ar 1 0.0000 31 C21 1.9039 11.8671 20.3395 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0282 8.7594 23.2490 H 1 0.0000 35 H4 5.2067 7.2701 24.2066 H 1 0.0000 36 H5 5.7980 5.0494 22.6608 H 1 0.0000 37 H6 7.3076 5.9323 22.3293 H 1 0.0000 38 H7 6.0494 4.4645 20.3806 H 1 0.0000 39 H8 6.9254 5.9664 19.9944 H 1 0.0000 40 H9 3.9352 5.5892 20.4935 H 1 0.0000 41 H10 5.0983 5.7670 18.2586 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_35 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.481455 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.2092 6.7644 24.2276 N.am 1 0.0000 14 C11 5.6974 5.4349 24.0299 C.3 1 0.0000 15 C12 4.8065 4.6422 24.9764 C.3 1 0.0000 16 C13 4.4750 5.6561 26.0645 C.3 1 0.0000 17 C14 4.3222 6.9503 25.2812 C.2 1 0.0000 18 O1 3.6266 7.9267 25.4604 O.2 1 0.0000 19 N4 3.2346 5.3061 26.7476 N.3 1 0.0000 20 S1 3.4726 3.9491 27.6592 S.o2 1 0.0000 21 O2 4.4247 4.2371 28.7149 O.2 1 0.0000 22 O3 3.9901 2.8871 26.8184 O.2 1 0.0000 23 C15 1.9434 3.4440 28.3697 C.ar 1 0.0000 24 S2 0.5053 3.3581 27.4841 S.2 1 0.0000 25 C16 -0.4069 2.8930 28.8646 C.ar 1 0.0000 26 C17 0.4233 2.7785 29.9763 C.ar 1 0.0000 27 C18 1.7832 3.0852 29.6672 C.ar 1 0.0000 28 N5 -0.0405 2.4114 31.1986 N.ar 1 0.0000 29 C19 -1.3508 2.1631 31.3186 C.ar 1 0.0000 30 C20 -2.2529 2.2486 30.2588 C.ar 1 0.0000 31 C21 -1.7913 2.6271 28.9829 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5261 7.5477 22.3355 H 1 0.0000 35 H4 4.9746 8.7126 23.5625 H 1 0.0000 36 H5 6.7475 5.3507 24.3083 H 1 0.0000 37 H6 5.5673 5.1120 22.9974 H 1 0.0000 38 H7 5.3387 3.7853 25.3897 H 1 0.0000 39 H8 3.9027 4.3008 24.4706 H 1 0.0000 40 H9 5.2825 5.7289 26.7921 H 1 0.0000 41 H10 2.5054 5.1290 26.0578 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_36 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.203107 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5730 6.9357 22.2719 N.am 1 0.0000 14 C11 4.3343 6.4699 21.7301 C.3 1 0.0000 15 C12 4.8098 5.3697 20.7915 C.3 1 0.0000 16 C13 6.2014 5.8414 20.3879 C.3 1 0.0000 17 C14 6.7322 6.4571 21.6729 C.2 1 0.0000 18 O1 7.8530 6.5402 22.1270 O.2 1 0.0000 19 N4 7.0318 4.7210 19.9603 N.3 1 0.0000 20 S1 8.4805 5.2900 19.4064 S.o2 1 0.0000 21 O2 8.3546 6.6982 19.0825 O.2 1 0.0000 22 O3 8.8662 4.5536 18.2184 O.2 1 0.0000 23 C15 9.7073 5.0815 20.6514 C.ar 1 0.0000 24 S2 9.8606 3.6627 21.5586 S.2 1 0.0000 25 C16 11.1446 4.3115 22.4990 C.ar 1 0.0000 26 C17 11.4543 5.5996 22.0706 C.ar 1 0.0000 27 C18 10.6230 6.0223 20.9894 C.ar 1 0.0000 28 N5 12.4424 6.3389 22.6369 N.ar 1 0.0000 29 C19 13.1267 5.7924 23.6498 C.ar 1 0.0000 30 C20 12.8871 4.5090 24.1396 C.ar 1 0.0000 31 C21 11.8669 3.7258 23.5651 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0557 8.7511 23.1269 H 1 0.0000 35 H4 5.1689 7.3794 24.2550 H 1 0.0000 36 H5 3.8154 7.2593 21.1869 H 1 0.0000 37 H6 3.6826 6.0745 22.5086 H 1 0.0000 38 H7 4.1575 5.2877 19.9220 H 1 0.0000 39 H8 4.8556 4.4087 21.3050 H 1 0.0000 40 H9 6.1488 6.5804 19.5892 H 1 0.0000 41 H10 6.5583 4.2127 19.2144 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_37 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.032507 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.1136 6.9887 24.4134 N.am 1 0.0000 14 C11 5.4783 5.6076 24.4820 C.3 1 0.0000 15 C12 4.5206 5.0949 25.5486 C.3 1 0.0000 16 C13 4.2847 6.3247 26.4169 C.3 1 0.0000 17 C14 4.2490 7.4525 25.3977 C.2 1 0.0000 18 O1 3.6455 8.5036 25.3754 O.2 1 0.0000 19 N4 3.0188 6.2253 27.1347 N.3 1 0.0000 20 S1 3.2685 5.4847 28.5902 S.o2 1 0.0000 21 O2 3.6898 6.4701 29.5677 O.2 1 0.0000 22 O3 4.2988 4.4745 28.4476 O.2 1 0.0000 23 C15 1.7730 4.7274 29.1273 C.ar 1 0.0000 24 S2 0.7276 3.9152 28.0750 S.2 1 0.0000 25 C16 -0.4055 3.5930 29.3265 C.ar 1 0.0000 26 C17 0.0619 4.0883 30.5409 C.ar 1 0.0000 27 C18 1.3321 4.7272 30.4092 C.ar 1 0.0000 28 N5 -0.6351 3.9577 31.6988 N.ar 1 0.0000 29 C19 -1.8183 3.3330 31.6465 C.ar 1 0.0000 30 C20 -2.3602 2.8028 30.4762 C.ar 1 0.0000 31 C21 -1.6523 2.9273 29.2647 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5627 7.3341 22.4201 H 1 0.0000 35 H4 5.0106 8.7560 23.3369 H 1 0.0000 36 H5 6.5169 5.4847 24.7879 H 1 0.0000 37 H6 5.3176 5.1053 23.5285 H 1 0.0000 38 H7 4.9734 4.2893 26.1268 H 1 0.0000 39 H8 3.5886 4.7451 25.1034 H 1 0.0000 40 H9 5.0968 6.4633 27.1297 H 1 0.0000 41 H10 2.3581 5.6786 26.5838 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_38 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -95.712752 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5819 6.7513 22.4543 N.am 1 0.0000 14 C11 6.2229 6.8252 21.1782 C.3 1 0.0000 15 C12 5.6967 5.5666 20.5024 C.3 1 0.0000 16 C13 5.4495 4.6258 21.6754 C.3 1 0.0000 17 C14 4.9252 5.5631 22.7518 C.2 1 0.0000 18 O1 4.1371 5.3943 23.6572 O.2 1 0.0000 19 N4 4.4586 3.6111 21.3345 N.3 1 0.0000 20 S1 5.0935 2.5770 20.2134 S.o2 1 0.0000 21 O2 5.8916 3.3265 19.2620 O.2 1 0.0000 22 O3 4.0171 1.9017 19.5151 O.2 1 0.0000 23 C15 6.1078 1.3867 21.0214 C.ar 1 0.0000 24 S2 5.5414 0.3955 22.2690 S.2 1 0.0000 25 C16 7.0824 -0.3316 22.4945 C.ar 1 0.0000 26 C17 7.9969 0.1799 21.5778 C.ar 1 0.0000 27 C18 7.4107 1.1615 20.7223 C.ar 1 0.0000 28 N5 9.2895 -0.2330 21.5290 N.ar 1 0.0000 29 C19 9.6803 -1.1619 22.4106 C.ar 1 0.0000 30 C20 8.8317 -1.7314 23.3591 C.ar 1 0.0000 31 C21 7.4869 -1.3170 23.4255 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1053 8.7083 22.9411 H 1 0.0000 35 H4 5.1126 7.5621 24.3024 H 1 0.0000 36 H5 7.3080 6.8002 21.2755 H 1 0.0000 37 H6 5.9265 7.7219 20.6348 H 1 0.0000 38 H7 6.4362 5.1514 19.8176 H 1 0.0000 39 H8 4.7719 5.7694 19.9613 H 1 0.0000 40 H9 6.3727 4.1409 21.9906 H 1 0.0000 41 H10 3.6293 4.0620 20.9501 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_39 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -94.965561 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5715 6.9541 22.2571 N.am 1 0.0000 14 C11 5.5918 7.4361 20.9109 C.3 1 0.0000 15 C12 5.2745 6.1676 20.1311 C.3 1 0.0000 16 C13 5.8298 5.0670 21.0267 C.3 1 0.0000 17 C14 5.5062 5.5757 22.4225 C.2 1 0.0000 18 O1 5.2425 4.9956 23.4537 O.2 1 0.0000 19 N4 5.1679 3.7937 20.7652 N.3 1 0.0000 20 S1 5.8365 3.0905 19.4281 S.o2 1 0.0000 21 O2 6.2484 1.7372 19.7489 O.2 1 0.0000 22 O3 6.9905 3.8592 19.0042 O.2 1 0.0000 23 C15 4.6480 3.0502 18.1302 C.ar 1 0.0000 24 S2 4.1593 4.4350 17.2917 S.2 1 0.0000 25 C16 3.0261 3.5553 16.3451 C.ar 1 0.0000 26 C17 3.0719 2.2023 16.6703 C.ar 1 0.0000 27 C18 4.0283 1.9262 17.6940 C.ar 1 0.0000 28 N5 2.2852 1.2785 16.0608 N.ar 1 0.0000 29 C19 1.4344 1.7081 15.1204 C.ar 1 0.0000 30 C20 1.3254 3.0420 14.7292 C.ar 1 0.0000 31 C21 2.1333 4.0155 15.3489 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0516 8.7532 23.1442 H 1 0.0000 35 H4 5.1742 7.3634 24.2490 H 1 0.0000 36 H5 6.5714 7.8321 20.6444 H 1 0.0000 37 H6 4.8334 8.2018 20.7504 H 1 0.0000 38 H7 5.7713 6.1698 19.1608 H 1 0.0000 39 H8 4.1993 6.0526 19.9899 H 1 0.0000 40 H9 6.9044 4.9531 20.8880 H 1 0.0000 41 H10 4.1743 3.9543 20.6042 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_40 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -94.924098 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.1725 6.8453 24.3054 N.am 1 0.0000 14 C11 4.8582 7.1636 25.6636 C.3 1 0.0000 15 C12 4.7025 5.7762 26.2707 C.3 1 0.0000 16 C13 4.2337 4.9359 25.0892 C.3 1 0.0000 17 C14 5.0288 5.5150 23.9297 C.2 1 0.0000 18 O1 5.4645 5.0118 22.9166 O.2 1 0.0000 19 N4 4.5491 3.5259 25.2899 N.3 1 0.0000 20 S1 3.6352 2.9289 26.5299 S.o2 1 0.0000 21 O2 2.2323 2.9818 26.1651 O.2 1 0.0000 22 O3 3.8553 3.7274 27.7200 O.2 1 0.0000 23 C15 4.0964 1.2602 26.8481 C.ar 1 0.0000 24 S2 5.6883 0.7970 27.1813 S.2 1 0.0000 25 C16 5.2655 -0.8662 27.2770 C.ar 1 0.0000 26 C17 3.8962 -1.0285 27.0846 C.ar 1 0.0000 27 C18 3.2332 0.2150 26.8541 C.ar 1 0.0000 28 N5 3.2933 -2.2446 27.1222 N.ar 1 0.0000 29 C19 4.0651 -3.3157 27.3456 C.ar 1 0.0000 30 C20 5.4422 -3.2452 27.5531 C.ar 1 0.0000 31 C21 6.0862 -1.9928 27.5187 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5419 7.4636 22.3623 H 1 0.0000 35 H4 4.9867 8.7352 23.4767 H 1 0.0000 36 H5 3.9330 7.7349 25.7350 H 1 0.0000 37 H6 5.6662 7.7179 26.1402 H 1 0.0000 38 H7 3.9591 5.7787 27.0679 H 1 0.0000 39 H8 5.6530 5.4093 26.6596 H 1 0.0000 40 H9 3.1623 5.0492 24.9278 H 1 0.0000 41 H10 5.5376 3.4283 25.5183 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_41 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -94.615170 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5640 7.0297 22.2009 N.am 1 0.0000 14 C11 6.2556 5.7803 22.1262 C.3 1 0.0000 15 C12 6.1093 5.4420 20.6491 C.3 1 0.0000 16 C13 4.7977 6.1191 20.2708 C.3 1 0.0000 17 C14 4.8421 7.4086 21.0753 C.2 1 0.0000 18 O1 4.3971 8.5145 20.8557 O.2 1 0.0000 19 N4 4.7431 6.3947 18.8395 N.3 1 0.0000 20 S1 4.5740 4.9749 18.0119 S.o2 1 0.0000 21 O2 5.5546 4.0182 18.4884 O.2 1 0.0000 22 O3 4.7797 5.2134 16.5966 O.2 1 0.0000 23 C15 2.9550 4.3342 18.2708 C.ar 1 0.0000 24 S2 2.4440 3.7073 19.7559 S.2 1 0.0000 25 C16 0.9004 3.2809 19.1319 C.ar 1 0.0000 26 C17 0.7964 3.6630 17.7971 C.ar 1 0.0000 27 C18 1.9895 4.2861 17.3204 C.ar 1 0.0000 28 N5 -0.3274 3.4546 17.0640 N.ar 1 0.0000 29 C19 -1.3596 2.8494 17.6649 C.ar 1 0.0000 30 C20 -1.3441 2.4378 18.9971 C.ar 1 0.0000 31 C21 -0.1880 2.6457 19.7746 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0357 8.7585 23.2140 H 1 0.0000 35 H4 5.1958 7.3006 24.2218 H 1 0.0000 36 H5 5.7842 5.0259 22.7555 H 1 0.0000 37 H6 7.3027 5.8871 22.4079 H 1 0.0000 38 H7 6.0504 4.3640 20.4983 H 1 0.0000 39 H8 6.9401 5.8463 20.0700 H 1 0.0000 40 H9 3.9433 5.5061 20.5557 H 1 0.0000 41 H10 5.6040 6.8569 18.5497 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_42 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -94.387574 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.3722 7.9754 21.9688 N.am 1 0.0000 14 C11 5.1222 9.2453 21.3607 C.3 1 0.0000 15 C12 4.6842 8.8300 19.9631 C.3 1 0.0000 16 C13 5.4233 7.5147 19.7492 C.3 1 0.0000 17 C14 5.3665 6.8708 21.1254 C.2 1 0.0000 18 O1 5.3186 5.7109 21.4742 O.2 1 0.0000 19 N4 4.7477 6.6888 18.7546 N.3 1 0.0000 20 S1 5.8702 6.0011 17.7564 S.o2 1 0.0000 21 O2 6.6720 7.0417 17.1414 O.2 1 0.0000 22 O3 5.1956 5.2376 16.7247 O.2 1 0.0000 23 C15 6.9113 4.9335 18.6918 C.ar 1 0.0000 24 S2 7.8756 5.4812 19.9684 S.2 1 0.0000 25 C16 8.5495 3.9218 20.2296 C.ar 1 0.0000 26 C17 7.9906 3.0000 19.3486 C.ar 1 0.0000 27 C18 7.0321 3.6004 18.4769 C.ar 1 0.0000 28 N5 8.3380 1.6874 19.3486 N.ar 1 0.0000 29 C19 9.2613 1.2876 20.2321 C.ar 1 0.0000 30 C20 9.8692 2.1404 21.1527 C.ar 1 0.0000 31 C21 9.5218 3.5055 21.1691 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9487 8.5196 23.9230 H 1 0.0000 35 H4 5.4283 6.8220 23.6891 H 1 0.0000 36 H5 6.0239 9.8564 21.3296 H 1 0.0000 37 H6 4.3326 9.7874 21.8802 H 1 0.0000 38 H7 4.9836 9.5715 19.2223 H 1 0.0000 39 H8 3.6044 8.6844 19.9175 H 1 0.0000 40 H9 6.4527 7.6893 19.4380 H 1 0.0000 41 H10 4.1141 7.2685 18.2057 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_43 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -93.955939 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7908 9.0216 23.4848 N.am 1 0.0000 14 C11 4.7457 10.0035 22.4461 C.3 1 0.0000 15 C12 3.9679 11.1236 23.1228 C.3 1 0.0000 16 C13 3.0857 10.3768 24.1158 C.3 1 0.0000 17 C14 3.9976 9.2609 24.6007 C.2 1 0.0000 18 O1 4.0772 8.6867 25.6653 O.2 1 0.0000 19 N4 2.6855 11.2443 25.2180 N.3 1 0.0000 20 S1 1.3173 10.6432 25.9223 S.o2 1 0.0000 21 O2 1.5588 9.2828 26.3638 O.2 1 0.0000 22 O3 0.2338 10.6533 24.9588 O.2 1 0.0000 23 C15 0.8828 11.6410 27.3059 C.ar 1 0.0000 24 S2 1.7158 11.5816 28.7763 S.2 1 0.0000 25 C16 0.6600 12.7233 29.5084 C.ar 1 0.0000 26 C17 -0.2949 13.1554 28.5920 C.ar 1 0.0000 27 C18 -0.1402 12.5304 27.3174 C.ar 1 0.0000 28 N5 -1.2473 14.0703 28.9074 N.ar 1 0.0000 29 C19 -1.2554 14.5559 30.1552 C.ar 1 0.0000 30 C20 -0.3356 14.1831 31.1346 C.ar 1 0.0000 31 C21 0.6607 13.2360 30.8269 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2736 7.1005 24.0931 H 1 0.0000 35 H4 5.5446 7.4471 22.3688 H 1 0.0000 36 H5 4.2210 9.6297 21.5673 H 1 0.0000 37 H6 5.7459 10.3291 22.1620 H 1 0.0000 38 H7 3.3644 11.6733 22.4003 H 1 0.0000 39 H8 4.6393 11.8126 23.6364 H 1 0.0000 40 H9 2.1979 9.9762 23.6277 H 1 0.0000 41 H10 2.5015 12.1817 24.8627 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_44 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -93.884523 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8021 9.0337 23.4159 N.am 1 0.0000 14 C11 3.6887 9.2068 22.5354 C.3 1 0.0000 15 C12 3.3355 10.6676 22.7786 C.3 1 0.0000 16 C13 3.7811 10.8926 24.2183 C.3 1 0.0000 17 C14 5.0566 10.0696 24.3067 C.2 1 0.0000 18 O1 6.0716 10.2179 24.9526 O.2 1 0.0000 19 N4 4.0485 12.3042 24.4703 N.3 1 0.0000 20 S1 2.6198 13.1311 24.5381 S.o2 1 0.0000 21 O2 1.7728 12.5490 25.5617 O.2 1 0.0000 22 O3 1.9522 13.0479 23.2537 O.2 1 0.0000 23 C15 2.9364 14.8182 24.9278 C.ar 1 0.0000 24 S2 3.7879 15.8529 23.8963 S.2 1 0.0000 25 C16 3.6981 17.1604 25.0083 C.ar 1 0.0000 26 C17 2.9812 16.7833 26.1407 C.ar 1 0.0000 27 C18 2.5340 15.4291 26.0691 C.ar 1 0.0000 28 N5 2.7499 17.6330 27.1742 N.ar 1 0.0000 29 C19 3.2464 18.8733 27.0838 C.ar 1 0.0000 30 C20 3.9711 19.3366 25.9864 C.ar 1 0.0000 31 C21 4.2211 18.4706 24.9038 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2569 7.1404 24.1250 H 1 0.0000 35 H4 5.5528 7.3980 22.3892 H 1 0.0000 36 H5 2.8629 8.5482 22.8033 H 1 0.0000 37 H6 3.9708 9.0334 21.4974 H 1 0.0000 38 H7 2.2637 10.8346 22.6706 H 1 0.0000 39 H8 3.8772 11.3213 22.0942 H 1 0.0000 40 H9 3.0309 10.5335 24.9219 H 1 0.0000 41 H10 4.6239 12.6805 23.7179 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_45 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -93.767336 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5819 6.7362 22.4725 N.am 1 0.0000 14 C11 5.1473 5.4401 22.8921 C.3 1 0.0000 15 C12 5.5320 4.5886 21.6902 C.3 1 0.0000 16 C13 5.4445 5.5734 20.5307 C.3 1 0.0000 17 C14 5.9713 6.8611 21.1442 C.2 1 0.0000 18 O1 6.5839 7.7923 20.6680 O.2 1 0.0000 19 N4 6.2786 5.1443 19.4136 N.3 1 0.0000 20 S1 5.7700 5.8890 18.0294 S.o2 1 0.0000 21 O2 4.4915 5.3360 17.6250 O.2 1 0.0000 22 O3 6.7446 5.6718 16.9781 O.2 1 0.0000 23 C15 5.5963 7.6161 18.3222 C.ar 1 0.0000 24 S2 4.2246 8.2894 19.0466 S.2 1 0.0000 25 C16 4.8283 9.8900 18.8803 C.ar 1 0.0000 26 C17 6.0938 9.8714 18.3002 C.ar 1 0.0000 27 C18 6.5291 8.5452 17.9991 C.ar 1 0.0000 28 N5 6.8056 11.0037 18.0655 N.ar 1 0.0000 29 C19 6.2466 12.1721 18.4048 C.ar 1 0.0000 30 C20 4.9876 12.2835 18.9936 C.ar 1 0.0000 31 C21 4.2338 11.1206 19.2459 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1101 8.7027 22.9248 H 1 0.0000 35 H4 5.1078 7.5792 24.3049 H 1 0.0000 36 H5 4.0720 5.4180 23.0672 H 1 0.0000 37 H6 5.6695 5.1167 23.7921 H 1 0.0000 38 H7 4.8332 3.7630 21.5553 H 1 0.0000 39 H8 6.5441 4.1963 21.7953 H 1 0.0000 40 H9 4.4156 5.6903 20.1921 H 1 0.0000 41 H10 6.2046 4.1338 19.3032 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_46 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -92.922543 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8021 9.0337 23.4159 N.am 1 0.0000 14 C11 5.0447 10.1380 22.5403 C.3 1 0.0000 15 C12 4.1233 11.1977 23.1282 C.3 1 0.0000 16 C13 3.0014 10.3718 23.7457 C.3 1 0.0000 17 C14 3.7411 9.1662 24.3037 C.2 1 0.0000 18 O1 3.5282 8.4613 25.2666 O.2 1 0.0000 19 N4 2.3278 11.1120 24.8068 N.3 1 0.0000 20 S1 1.1806 12.1000 24.1456 S.o2 1 0.0000 21 O2 1.7951 12.9524 23.1458 O.2 1 0.0000 22 O3 0.5931 12.9216 25.1859 O.2 1 0.0000 23 C15 -0.0730 11.1207 23.3918 C.ar 1 0.0000 24 S2 -0.8010 9.8070 24.1687 S.2 1 0.0000 25 C16 -1.7610 9.4278 22.7945 C.ar 1 0.0000 26 C17 -1.5267 10.3448 21.7734 C.ar 1 0.0000 27 C18 -0.5588 11.3273 22.1431 C.ar 1 0.0000 28 N5 -2.1661 10.2837 20.5771 N.ar 1 0.0000 29 C19 -3.0448 9.2908 20.3906 C.ar 1 0.0000 30 C20 -3.3439 8.3326 21.3584 C.ar 1 0.0000 31 C21 -2.6918 8.3792 22.6063 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2569 7.1404 24.1250 H 1 0.0000 35 H4 5.5528 7.3980 22.3892 H 1 0.0000 36 H5 4.7714 9.8991 21.5129 H 1 0.0000 37 H6 6.0871 10.4532 22.5760 H 1 0.0000 38 H7 3.7397 11.8583 22.3504 H 1 0.0000 39 H8 4.6382 11.7881 23.8868 H 1 0.0000 40 H9 2.2734 10.0734 22.9921 H 1 0.0000 41 H10 3.0097 11.6746 25.3141 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_47 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -92.888691 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7805 9.0061 23.5532 N.am 1 0.0000 14 C11 4.8216 10.1055 22.6397 C.3 1 0.0000 15 C12 3.9843 11.1418 23.3764 C.3 1 0.0000 16 C13 3.0225 10.2874 24.1930 C.3 1 0.0000 17 C14 3.8932 9.1153 24.6173 C.2 1 0.0000 18 O1 3.8828 8.4173 25.6083 O.2 1 0.0000 19 N4 2.5256 11.0194 25.3528 N.3 1 0.0000 20 S1 0.8805 10.8856 25.4242 S.o2 1 0.0000 21 O2 0.3170 11.1479 24.1136 O.2 1 0.0000 22 O3 0.3587 11.8473 26.3758 O.2 1 0.0000 23 C15 0.4459 9.2581 25.9350 C.ar 1 0.0000 24 S2 1.4470 8.3053 26.9094 S.2 1 0.0000 25 C16 0.3649 6.9713 26.8494 C.ar 1 0.0000 26 C17 -0.7661 7.2995 26.1068 C.ar 1 0.0000 27 C18 -0.7092 8.6329 25.5991 C.ar 1 0.0000 28 N5 -1.7886 6.4278 25.9111 N.ar 1 0.0000 29 C19 -1.6806 5.2089 26.4547 C.ar 1 0.0000 30 C20 -0.5872 4.7973 27.2158 C.ar 1 0.0000 31 C21 0.4835 5.6872 27.4310 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2904 7.0623 24.0590 H 1 0.0000 35 H4 5.5356 7.4971 22.3509 H 1 0.0000 36 H5 4.3759 9.8432 21.6805 H 1 0.0000 37 H6 5.8414 10.4561 22.4838 H 1 0.0000 38 H7 3.4434 11.7781 22.6758 H 1 0.0000 39 H8 4.6064 11.7598 24.0247 H 1 0.0000 40 H9 2.1815 9.9542 23.5859 H 1 0.0000 41 H10 2.7837 12.0019 25.2703 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_48 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -92.807053 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5333 7.2543 22.0745 N.am 1 0.0000 14 C11 5.9382 7.9622 20.8998 C.3 1 0.0000 15 C12 5.4308 7.0390 19.8008 C.3 1 0.0000 16 C13 5.4794 5.6650 20.4580 C.3 1 0.0000 17 C14 5.0560 5.9624 21.8878 C.2 1 0.0000 18 O1 4.4533 5.3024 22.7066 O.2 1 0.0000 19 N4 4.5492 4.7430 19.8159 N.3 1 0.0000 20 S1 5.0393 4.4591 18.2639 S.o2 1 0.0000 21 O2 5.0656 5.7094 17.5292 O.2 1 0.0000 22 O3 4.1145 3.5428 17.6254 O.2 1 0.0000 23 C15 6.6514 3.7523 18.2779 C.ar 1 0.0000 24 S2 7.0031 2.2870 19.0451 S.2 1 0.0000 25 C16 8.6735 2.3953 18.6547 C.ar 1 0.0000 26 C17 8.9218 3.5442 17.9085 C.ar 1 0.0000 27 C18 7.7367 4.3089 17.6861 C.ar 1 0.0000 28 N5 10.1611 3.8673 17.4573 N.ar 1 0.0000 29 C19 11.1694 3.0401 17.7602 C.ar 1 0.0000 30 C20 11.0109 1.8674 18.4976 C.ar 1 0.0000 31 C21 9.7331 1.5142 18.9741 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9981 8.7483 23.4071 H 1 0.0000 35 H4 5.2567 7.1405 24.1247 H 1 0.0000 36 H5 7.0212 8.0746 20.8561 H 1 0.0000 37 H6 5.4677 8.9433 20.8438 H 1 0.0000 38 H7 6.0805 7.0771 18.9263 H 1 0.0000 39 H8 4.4123 7.2983 19.5100 H 1 0.0000 40 H9 6.4856 5.2489 20.4234 H 1 0.0000 41 H10 3.6159 5.1526 19.8083 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_49 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -92.558875 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.0699 7.1058 24.4801 N.am 1 0.0000 14 C11 4.8790 7.7008 25.7664 C.3 1 0.0000 15 C12 4.5411 6.4832 26.6153 C.3 1 0.0000 16 C13 3.8874 5.5384 25.6143 C.3 1 0.0000 17 C14 4.7023 5.7717 24.3520 C.2 1 0.0000 18 O1 5.0019 5.0370 23.4355 O.2 1 0.0000 19 N4 3.9899 4.1522 26.0569 N.3 1 0.0000 20 S1 2.9970 3.9146 27.3556 S.o2 1 0.0000 21 O2 3.3942 4.7977 28.4355 O.2 1 0.0000 22 O3 3.0991 2.5368 27.7959 O.2 1 0.0000 23 C15 1.3342 4.2626 26.8943 C.ar 1 0.0000 24 S2 0.5225 3.4104 25.6800 S.2 1 0.0000 25 C16 -0.8879 4.3802 25.8358 C.ar 1 0.0000 26 C17 -0.7178 5.3215 26.8474 C.ar 1 0.0000 27 C18 0.5685 5.2276 27.4601 C.ar 1 0.0000 28 N5 -1.6869 6.2095 27.1881 N.ar 1 0.0000 29 C19 -2.8387 6.1663 26.5067 C.ar 1 0.0000 30 C20 -3.0963 5.2552 25.4830 C.ar 1 0.0000 31 C21 -2.1040 4.3254 25.1152 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5746 7.2423 22.4749 H 1 0.0000 35 H4 5.0318 8.7588 23.2315 H 1 0.0000 36 H5 4.0587 8.4181 25.7556 H 1 0.0000 37 H6 5.7866 8.1909 26.1174 H 1 0.0000 38 H7 3.8490 6.7439 27.4161 H 1 0.0000 39 H8 5.4418 6.0401 27.0416 H 1 0.0000 40 H9 2.8398 5.7941 25.4599 H 1 0.0000 41 H10 4.9529 3.9513 26.3236 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_1_50 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -92.370091 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8021 9.0337 23.4159 N.am 1 0.0000 14 C11 5.0447 10.1380 22.5403 C.3 1 0.0000 15 C12 4.1233 11.1977 23.1282 C.3 1 0.0000 16 C13 3.0014 10.3718 23.7457 C.3 1 0.0000 17 C14 3.7411 9.1662 24.3037 C.2 1 0.0000 18 O1 3.5282 8.4613 25.2666 O.2 1 0.0000 19 N4 2.3278 11.1120 24.8068 N.3 1 0.0000 20 S1 1.5501 12.4175 24.1586 S.o2 1 0.0000 21 O2 0.5719 11.9644 23.1882 O.2 1 0.0000 22 O3 2.5157 13.2793 23.5050 O.2 1 0.0000 23 C15 0.7366 13.3109 25.4388 C.ar 1 0.0000 24 S2 1.5619 13.9915 26.7485 S.2 1 0.0000 25 C16 0.1074 14.5520 27.4725 C.ar 1 0.0000 26 C17 -0.9854 14.2334 26.6708 C.ar 1 0.0000 27 C18 -0.6003 13.5296 25.4896 C.ar 1 0.0000 28 N5 -2.2576 14.5721 27.0034 N.ar 1 0.0000 29 C19 -2.4463 15.2295 28.1545 C.ar 1 0.0000 30 C20 -1.4109 15.5925 29.0149 C.ar 1 0.0000 31 C21 -0.0840 15.2510 28.6874 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2569 7.1404 24.1250 H 1 0.0000 35 H4 5.5528 7.3980 22.3892 H 1 0.0000 36 H5 4.7714 9.8991 21.5129 H 1 0.0000 37 H6 6.0871 10.4532 22.5760 H 1 0.0000 38 H7 3.7397 11.8583 22.3504 H 1 0.0000 39 H8 4.6382 11.7881 23.8868 H 1 0.0000 40 H9 2.2734 10.0734 22.9921 H 1 0.0000 41 H10 3.0156 11.4298 25.4886 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_1 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -107.055367 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5618 7.0492 22.1877 N.am 1 0.0000 14 C11 6.1694 5.7562 22.1252 C.3 1 0.0000 15 C12 6.0676 5.4462 20.6382 C.3 1 0.0000 16 C13 4.8237 6.2163 20.2120 C.3 1 0.0000 17 C14 4.9193 7.4901 21.0369 C.2 1 0.0000 18 O1 4.5612 8.6265 20.8142 O.2 1 0.0000 19 N4 4.8532 6.5119 18.7839 N.3 1 0.0000 20 S1 3.9521 5.3910 17.9715 S.o2 1 0.0000 21 O2 2.5437 5.7035 18.1183 O.2 1 0.0000 22 O3 4.2131 4.0739 18.5190 O.2 1 0.0000 23 C15 4.3848 5.4133 16.2661 C.ar 1 0.0000 24 S2 4.0808 6.7375 15.2606 S.2 1 0.0000 25 C16 4.7060 5.9302 13.8777 C.ar 1 0.0000 26 C17 5.1696 4.6663 14.2284 C.ar 1 0.0000 27 C18 4.9913 4.3892 15.6155 C.ar 1 0.0000 28 N5 5.7256 3.8168 13.3235 N.ar 1 0.0000 29 C19 5.8134 4.2310 12.0525 C.ar 1 0.0000 30 C20 5.3795 5.4835 11.6172 C.ar 1 0.0000 31 C21 4.8017 6.3764 12.5404 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0319 8.7591 23.2315 H 1 0.0000 35 H4 5.2013 7.2853 24.2143 H 1 0.0000 36 H5 5.6195 5.0285 22.7216 H 1 0.0000 37 H6 7.2074 5.7874 22.4548 H 1 0.0000 38 H7 5.9423 4.3767 20.4688 H 1 0.0000 39 H8 6.9495 5.7993 20.1027 H 1 0.0000 40 H9 3.9175 5.6602 20.4494 H 1 0.0000 41 H10 4.4666 7.4422 18.6222 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_2 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -106.322057 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5770 6.8822 22.3182 N.am 1 0.0000 14 C11 5.5201 7.2764 20.9448 C.3 1 0.0000 15 C12 5.2420 5.9455 20.2598 C.3 1 0.0000 16 C13 5.8893 4.9351 21.1989 C.3 1 0.0000 17 C14 5.5922 5.5159 22.5724 C.2 1 0.0000 18 O1 5.3996 4.9911 23.6479 O.2 1 0.0000 19 N4 5.2872 3.6153 21.0454 N.3 1 0.0000 20 S1 6.2422 2.6853 20.0700 S.o2 1 0.0000 21 O2 7.6004 2.6875 20.5780 O.2 1 0.0000 22 O3 6.2298 3.2267 18.7250 O.2 1 0.0000 23 C15 5.6269 1.0370 20.0441 C.ar 1 0.0000 24 S2 4.0553 0.6528 19.5547 S.2 1 0.0000 25 C16 4.2765 -1.0190 19.8882 C.ar 1 0.0000 26 C17 5.5723 -1.2515 20.3378 C.ar 1 0.0000 27 C18 6.3449 -0.0553 20.4069 C.ar 1 0.0000 28 N5 6.0184 -2.4938 20.6650 N.ar 1 0.0000 29 C19 5.1589 -3.5149 20.5490 C.ar 1 0.0000 30 C20 3.8456 -3.3710 20.1006 C.ar 1 0.0000 31 C21 3.3666 -2.0922 19.7567 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0685 8.7430 23.0753 H 1 0.0000 35 H4 5.1531 7.4281 24.2715 H 1 0.0000 36 H5 6.4661 7.7039 20.6136 H 1 0.0000 37 H6 4.7161 7.9903 20.7681 H 1 0.0000 38 H7 5.7006 5.9103 19.2716 H 1 0.0000 39 H8 4.1699 5.7667 20.1709 H 1 0.0000 40 H9 6.9624 4.8677 21.0233 H 1 0.0000 41 H10 5.2018 3.1730 21.9609 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_3 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -106.028959 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8322 9.0479 23.2539 N.am 1 0.0000 14 C11 4.0637 9.5593 24.3461 C.3 1 0.0000 15 C12 3.2458 10.6436 23.6584 C.3 1 0.0000 16 C13 4.1495 11.0786 22.5112 C.3 1 0.0000 17 C14 4.7809 9.7687 22.0668 C.2 1 0.0000 18 O1 5.1582 9.3797 20.9825 O.2 1 0.0000 19 N4 3.3746 11.6808 21.4321 N.3 1 0.0000 20 S1 3.2679 13.3112 21.6750 S.o2 1 0.0000 21 O2 4.5126 13.9418 21.2801 O.2 1 0.0000 22 O3 3.0186 13.5742 23.0790 O.2 1 0.0000 23 C15 1.9471 13.9636 20.7128 C.ar 1 0.0000 24 S2 0.3698 13.3614 20.7934 S.2 1 0.0000 25 C16 -0.1877 14.4403 19.5768 C.ar 1 0.0000 26 C17 0.8488 15.2684 19.1580 C.ar 1 0.0000 27 C18 2.0719 14.9909 19.8358 C.ar 1 0.0000 28 N5 0.6783 16.2253 18.2068 N.ar 1 0.0000 29 C19 -0.5392 16.3524 17.6623 C.ar 1 0.0000 30 C20 -1.6339 15.5687 18.0283 C.ar 1 0.0000 31 C21 -1.4761 14.5733 19.0119 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2179 7.2400 24.1905 H 1 0.0000 35 H4 5.5689 7.2877 22.4465 H 1 0.0000 36 H5 4.7041 9.9767 25.1227 H 1 0.0000 37 H6 3.4228 8.7906 24.7768 H 1 0.0000 38 H7 3.0476 11.4739 24.3363 H 1 0.0000 39 H8 2.3022 10.2452 23.2842 H 1 0.0000 40 H9 4.9056 11.7844 22.8534 H 1 0.0000 41 H10 3.8361 11.4985 20.5405 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_4 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -104.334795 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8980 7.6753 24.6114 N.am 1 0.0000 14 C11 4.4057 8.7915 25.3576 C.3 1 0.0000 15 C12 3.9727 8.1209 26.6539 C.3 1 0.0000 16 C13 3.6025 6.7128 26.2041 C.3 1 0.0000 17 C14 4.6479 6.4150 25.1409 C.2 1 0.0000 18 O1 5.1773 5.3810 24.7947 O.2 1 0.0000 19 N4 3.6947 5.7671 27.3108 N.3 1 0.0000 20 S1 2.3293 5.8671 28.2350 S.o2 1 0.0000 21 O2 1.7765 4.5403 28.4269 O.2 1 0.0000 22 O3 1.3531 6.7035 27.5642 O.2 1 0.0000 23 C15 2.7279 6.5697 29.7982 C.ar 1 0.0000 24 S2 3.1841 8.1862 29.9872 S.2 1 0.0000 25 C16 3.4352 7.9991 31.6774 C.ar 1 0.0000 26 C17 3.1272 6.6997 32.0675 C.ar 1 0.0000 27 C18 2.7046 5.8907 30.9724 C.ar 1 0.0000 28 N5 3.2287 6.2827 33.3580 N.ar 1 0.0000 29 C19 3.6493 7.1711 34.2684 C.ar 1 0.0000 30 C20 3.9725 8.4938 33.9642 C.ar 1 0.0000 31 C21 3.8728 8.9433 32.6333 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5866 6.9219 22.8079 H 1 0.0000 35 H4 5.1503 8.6471 22.7989 H 1 0.0000 36 H5 3.5634 9.2662 24.8549 H 1 0.0000 37 H6 5.1879 9.5294 25.5335 H 1 0.0000 38 H7 3.1135 8.6303 27.0904 H 1 0.0000 39 H8 4.7895 8.0993 27.3761 H 1 0.0000 40 H9 2.5967 6.6862 25.7862 H 1 0.0000 41 H10 3.7877 4.8206 26.9413 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_5 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -104.294321 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5816 6.7070 22.5097 N.am 1 0.0000 14 C11 6.1038 5.4395 22.9166 C.3 1 0.0000 15 C12 6.0732 4.6653 21.6061 C.3 1 0.0000 16 C13 4.9124 5.3071 20.8561 C.3 1 0.0000 17 C14 5.0422 6.7751 21.2306 C.2 1 0.0000 18 O1 4.7754 7.7908 20.6252 O.2 1 0.0000 19 N4 5.0494 5.1184 19.4162 N.3 1 0.0000 20 S1 4.1269 3.8337 18.9397 S.o2 1 0.0000 21 O2 2.7241 4.1960 19.0008 O.2 1 0.0000 22 O3 4.3732 2.7096 19.8218 O.2 1 0.0000 23 C15 4.5477 3.3878 17.2904 C.ar 1 0.0000 24 S2 5.5924 2.1105 16.9243 S.2 1 0.0000 25 C16 5.4982 2.4147 15.2350 C.ar 1 0.0000 26 C17 4.6331 3.4752 14.9858 C.ar 1 0.0000 27 C18 4.0796 4.0162 16.1831 C.ar 1 0.0000 28 N5 4.3678 3.9193 13.7280 N.ar 1 0.0000 29 C19 4.9785 3.3022 12.7078 C.ar 1 0.0000 30 C20 5.8545 2.2282 12.8684 C.ar 1 0.0000 31 C21 6.1406 1.7546 14.1634 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1199 8.6905 22.8925 H 1 0.0000 35 H4 5.0982 7.6135 24.3090 H 1 0.0000 36 H5 5.4708 4.9712 23.6699 H 1 0.0000 37 H6 7.1194 5.5316 23.3005 H 1 0.0000 38 H7 5.8871 3.6057 21.7814 H 1 0.0000 39 H8 7.0081 4.7855 21.0577 H 1 0.0000 40 H9 3.9580 4.8990 21.1870 H 1 0.0000 41 H10 4.7367 5.9606 18.9325 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_6 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -104.046274 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.9404 7.5158 24.6023 N.am 1 0.0000 14 C11 4.3358 8.5182 25.4237 C.3 1 0.0000 15 C12 4.0005 7.7205 26.6762 C.3 1 0.0000 16 C13 3.7854 6.3114 26.1377 C.3 1 0.0000 17 C14 4.8423 6.2036 25.0498 C.2 1 0.0000 18 O1 5.4802 5.2612 24.6326 O.2 1 0.0000 19 N4 4.0003 5.3131 27.1792 N.3 1 0.0000 20 S1 2.6459 5.1971 28.1177 S.o2 1 0.0000 21 O2 1.4867 4.9908 27.2712 O.2 1 0.0000 22 O3 2.4776 6.4221 28.8750 O.2 1 0.0000 23 C15 2.8133 3.8409 29.2262 C.ar 1 0.0000 24 S2 4.0559 3.7378 30.3674 S.2 1 0.0000 25 C16 3.5330 2.1936 30.9124 C.ar 1 0.0000 26 C17 2.3875 1.8046 30.2254 C.ar 1 0.0000 27 C18 1.9753 2.7749 29.2657 C.ar 1 0.0000 28 N5 1.7574 0.6243 30.4685 N.ar 1 0.0000 29 C19 2.2806 -0.1803 31.4032 C.ar 1 0.0000 30 C20 3.4212 0.1350 32.1422 C.ar 1 0.0000 31 C21 4.0865 1.3532 31.9044 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5899 6.9936 22.7050 H 1 0.0000 35 H4 5.1149 8.6965 22.9087 H 1 0.0000 36 H5 3.4380 8.9253 24.9593 H 1 0.0000 37 H6 5.0319 9.3275 25.6420 H 1 0.0000 38 H7 3.0956 8.0996 27.1514 H 1 0.0000 39 H8 4.8249 7.7456 27.3896 H 1 0.0000 40 H9 2.7832 6.1974 25.7261 H 1 0.0000 41 H10 4.1944 4.4091 26.7477 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_7 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.890288 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5660 7.0105 22.2145 N.am 1 0.0000 14 C11 6.0569 7.4559 20.9474 C.3 1 0.0000 15 C12 5.5585 6.3518 20.0253 C.3 1 0.0000 16 C13 5.5133 5.1349 20.9413 C.3 1 0.0000 17 C14 5.0388 5.7253 22.2596 C.2 1 0.0000 18 O1 4.3692 5.2633 23.1582 O.2 1 0.0000 19 N4 4.5722 4.1379 20.4433 N.3 1 0.0000 20 S1 5.1961 3.4182 19.0938 S.o2 1 0.0000 21 O2 6.5358 2.9401 19.3758 O.2 1 0.0000 22 O3 5.2463 4.3827 18.0124 O.2 1 0.0000 23 C15 4.1752 2.0640 18.6248 C.ar 1 0.0000 24 S2 3.8420 0.7669 19.6560 S.2 1 0.0000 25 C16 2.9158 -0.0482 18.4591 C.ar 1 0.0000 26 C17 2.8533 0.7155 17.2980 C.ar 1 0.0000 27 C18 3.5729 1.9406 17.4156 C.ar 1 0.0000 28 N5 2.1723 0.3083 16.1935 N.ar 1 0.0000 29 C19 1.5523 -0.8782 16.2462 C.ar 1 0.0000 30 C20 1.5590 -1.7031 17.3713 C.ar 1 0.0000 31 C21 2.2585 -1.2974 18.5242 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0396 8.7576 23.1965 H 1 0.0000 35 H4 5.1904 7.3161 24.2290 H 1 0.0000 36 H5 7.1448 7.5182 20.9413 H 1 0.0000 37 H6 5.6352 8.4227 20.6742 H 1 0.0000 38 H7 6.2489 6.1920 19.1969 H 1 0.0000 39 H8 4.5676 6.5848 19.6343 H 1 0.0000 40 H9 6.4998 4.6841 21.0438 H 1 0.0000 41 H10 4.4129 3.4325 21.1632 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_8 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.772528 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8021 9.0337 23.4159 N.am 1 0.0000 14 C11 4.5748 9.7501 24.6325 C.3 1 0.0000 15 C12 3.4862 10.7265 24.2092 C.3 1 0.0000 16 C13 3.7650 10.9280 22.7248 C.3 1 0.0000 17 C14 4.1950 9.5412 22.2733 C.2 1 0.0000 18 O1 4.0699 8.9596 21.2172 O.2 1 0.0000 19 N4 2.5640 11.3611 22.0193 N.3 1 0.0000 20 S1 2.2192 12.9238 22.4284 S.o2 1 0.0000 21 O2 3.2549 13.7987 21.9139 O.2 1 0.0000 22 O3 2.1613 13.0427 23.8724 O.2 1 0.0000 23 C15 0.6664 13.3827 21.7396 C.ar 1 0.0000 24 S2 -0.7278 12.4432 21.9151 S.2 1 0.0000 25 C16 -1.6650 13.5138 20.9506 C.ar 1 0.0000 26 C17 -0.8901 14.5944 20.5416 C.ar 1 0.0000 27 C18 0.4506 14.5117 21.0194 C.ar 1 0.0000 28 N5 -1.3887 15.5995 19.7731 N.ar 1 0.0000 29 C19 -2.6738 15.5215 19.4026 C.ar 1 0.0000 30 C20 -3.5219 14.4776 19.7733 C.ar 1 0.0000 31 C21 -3.0230 13.4285 20.5693 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2569 7.1404 24.1250 H 1 0.0000 35 H4 5.5528 7.3980 22.3892 H 1 0.0000 36 H5 5.4727 10.2734 24.9601 H 1 0.0000 37 H6 4.2290 9.0883 25.4259 H 1 0.0000 38 H7 3.5702 11.6670 24.7539 H 1 0.0000 39 H8 2.4946 10.3009 24.3672 H 1 0.0000 40 H9 4.5599 11.6568 22.5703 H 1 0.0000 41 H10 2.7208 11.2988 21.0130 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_9 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.744829 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8347 7.9495 24.5809 N.am 1 0.0000 14 C11 4.4319 9.2150 25.1112 C.3 1 0.0000 15 C12 3.8796 8.8108 26.4710 C.3 1 0.0000 16 C13 3.3828 7.3904 26.2305 C.3 1 0.0000 17 C14 4.4334 6.8230 25.2890 C.2 1 0.0000 18 O1 4.8656 5.7001 25.1420 O.2 1 0.0000 19 N4 3.3314 6.6344 27.4769 N.3 1 0.0000 20 S1 1.8298 6.7833 28.1489 S.o2 1 0.0000 21 O2 1.5734 5.6502 29.0167 O.2 1 0.0000 22 O3 0.8323 6.8203 27.0971 O.2 1 0.0000 23 C15 1.7499 8.2709 29.0852 C.ar 1 0.0000 24 S2 0.9084 9.6399 28.5609 S.2 1 0.0000 25 C16 1.3856 10.5556 29.9353 C.ar 1 0.0000 26 C17 2.1566 9.7733 30.7892 C.ar 1 0.0000 27 C18 2.3444 8.4508 30.2911 C.ar 1 0.0000 28 N5 2.6581 10.2496 31.9602 N.ar 1 0.0000 29 C19 2.3928 11.5234 32.2792 C.ar 1 0.0000 30 C20 1.6238 12.3740 31.4843 C.ar 1 0.0000 31 C21 1.0959 11.8979 30.2687 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5702 6.8286 23.0008 H 1 0.0000 35 H4 5.2147 8.5323 22.6293 H 1 0.0000 36 H5 3.6647 9.6800 24.4926 H 1 0.0000 37 H6 5.2791 9.8929 25.2115 H 1 0.0000 38 H7 3.0614 9.4653 26.7717 H 1 0.0000 39 H8 4.6599 8.8291 27.2325 H 1 0.0000 40 H9 2.3974 7.3929 25.7659 H 1 0.0000 41 H10 3.5230 5.6508 27.2850 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_10 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.697204 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7872 9.0168 23.5077 N.am 1 0.0000 14 C11 4.4170 9.5366 24.7874 C.3 1 0.0000 15 C12 3.3690 10.5712 24.4016 C.3 1 0.0000 16 C13 3.8079 10.9997 23.0067 C.3 1 0.0000 17 C14 4.3038 9.6981 22.3969 C.2 1 0.0000 18 O1 4.3043 9.2880 21.2563 O.2 1 0.0000 19 N4 2.6868 11.5419 22.2472 N.3 1 0.0000 20 S1 2.8182 13.1866 22.1710 S.o2 1 0.0000 21 O2 1.9506 13.6936 21.1255 O.2 1 0.0000 22 O3 4.1911 13.5475 21.8751 O.2 1 0.0000 23 C15 2.3481 13.8860 23.7157 C.ar 1 0.0000 24 S2 3.4560 14.2090 24.9507 S.2 1 0.0000 25 C16 2.2253 14.7603 26.0168 C.ar 1 0.0000 26 C17 0.9871 14.7167 25.3841 C.ar 1 0.0000 27 C18 1.0776 14.2242 24.0493 C.ar 1 0.0000 28 N5 -0.1603 15.1085 26.0000 N.ar 1 0.0000 29 C19 -0.0718 15.5421 27.2645 C.ar 1 0.0000 30 C20 1.1290 15.6239 27.9701 C.ar 1 0.0000 31 C21 2.3272 15.2230 27.3481 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2792 7.0875 24.0820 H 1 0.0000 35 H4 5.5417 7.4637 22.3625 H 1 0.0000 36 H5 5.2660 9.9990 25.2902 H 1 0.0000 37 H6 3.9942 8.7610 25.4253 H 1 0.0000 38 H7 3.3796 11.4154 25.0912 H 1 0.0000 39 H8 2.3718 10.1303 24.3803 H 1 0.0000 40 H9 4.6052 11.7404 23.0566 H 1 0.0000 41 H10 2.6979 11.1548 21.3032 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_11 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -102.389024 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8021 9.0337 23.4159 N.am 1 0.0000 14 C11 4.6933 9.8326 24.5969 C.3 1 0.0000 15 C12 3.5612 10.7777 24.2191 C.3 1 0.0000 16 C13 3.6884 10.8761 22.7038 C.3 1 0.0000 17 C14 4.0801 9.4612 22.3079 C.2 1 0.0000 18 O1 3.8535 8.8080 21.3123 O.2 1 0.0000 19 N4 2.4199 11.2598 22.0945 N.3 1 0.0000 20 S1 2.0281 12.7953 22.5604 S.o2 1 0.0000 21 O2 3.0681 13.7110 22.1328 O.2 1 0.0000 22 O3 1.9062 12.8449 24.0044 O.2 1 0.0000 23 C15 0.4978 13.2597 21.8265 C.ar 1 0.0000 24 S2 0.2634 13.3168 20.1536 S.2 1 0.0000 25 C16 -1.3496 13.8872 20.3205 C.ar 1 0.0000 26 C17 -1.6862 13.9883 21.6665 C.ar 1 0.0000 27 C18 -0.6129 13.6066 22.5238 C.ar 1 0.0000 28 N5 -2.9115 14.4073 22.0820 N.ar 1 0.0000 29 C19 -3.8089 14.7360 21.1431 C.ar 1 0.0000 30 C20 -3.5563 14.6579 19.7732 C.ar 1 0.0000 31 C21 -2.2933 14.2256 19.3246 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2569 7.1404 24.1250 H 1 0.0000 35 H4 5.5528 7.3980 22.3892 H 1 0.0000 36 H5 5.6161 10.3769 24.7959 H 1 0.0000 37 H6 4.4332 9.2273 25.4648 H 1 0.0000 38 H7 3.6933 11.7536 24.6866 H 1 0.0000 39 H8 2.5934 10.3645 24.5049 H 1 0.0000 40 H9 4.4590 11.5922 22.4205 H 1 0.0000 41 H10 2.5069 11.2235 21.0786 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_12 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -101.866453 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5618 7.0492 22.1877 N.am 1 0.0000 14 C11 5.8594 7.5978 20.9011 C.3 1 0.0000 15 C12 5.4226 6.4657 19.9816 C.3 1 0.0000 16 C13 5.6320 5.2255 20.8419 C.3 1 0.0000 17 C14 5.2176 5.7032 22.2247 C.2 1 0.0000 18 O1 4.7090 5.1254 23.1611 O.2 1 0.0000 19 N4 4.7868 4.1254 20.3912 N.3 1 0.0000 20 S1 5.3306 3.5766 18.9312 S.o2 1 0.0000 21 O2 6.7132 3.1574 19.0562 O.2 1 0.0000 22 O3 5.2363 4.6405 17.9506 O.2 1 0.0000 23 C15 4.3472 2.2126 18.4128 C.ar 1 0.0000 24 S2 2.6586 2.2193 18.4871 S.2 1 0.0000 25 C16 2.5487 0.6059 17.9043 C.ar 1 0.0000 26 C17 3.8182 0.1069 17.6306 C.ar 1 0.0000 27 C18 4.8456 1.0535 17.9147 C.ar 1 0.0000 28 N5 4.0193 -1.1480 17.1464 N.ar 1 0.0000 29 C19 2.9412 -1.9161 16.9397 C.ar 1 0.0000 30 C20 1.6341 -1.4926 17.1812 C.ar 1 0.0000 31 C21 1.4067 -0.1962 17.6822 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0319 8.7591 23.2315 H 1 0.0000 35 H4 5.2013 7.2853 24.2143 H 1 0.0000 36 H5 6.9232 7.8086 20.7945 H 1 0.0000 37 H6 5.2875 8.5059 20.7131 H 1 0.0000 38 H7 6.0415 6.4284 19.0851 H 1 0.0000 39 H8 4.3753 6.5731 19.6975 H 1 0.0000 40 H9 6.6750 4.9111 20.8298 H 1 0.0000 41 H10 4.8222 3.3686 21.0746 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_13 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -101.727472 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8892 9.0306 23.0013 N.am 1 0.0000 14 C11 4.9732 9.5725 21.6806 C.3 1 0.0000 15 C12 4.2642 10.9082 21.8564 C.3 1 0.0000 16 C13 3.2791 10.6272 22.9845 C.3 1 0.0000 17 C14 4.0709 9.7059 23.8990 C.2 1 0.0000 18 O1 4.0547 9.5505 25.1011 O.2 1 0.0000 19 N4 2.9058 11.8573 23.6738 N.3 1 0.0000 20 S1 1.7591 12.6554 22.7925 S.o2 1 0.0000 21 O2 0.5813 11.8197 22.6611 O.2 1 0.0000 22 O3 2.2860 12.9561 21.4755 O.2 1 0.0000 23 C15 1.3287 14.1539 23.6080 C.ar 1 0.0000 24 S2 0.7037 14.1964 25.1779 S.2 1 0.0000 25 C16 0.5206 15.9052 25.1426 C.ar 1 0.0000 26 C17 0.9794 16.4122 23.9310 C.ar 1 0.0000 27 C18 1.4580 15.3888 23.0616 C.ar 1 0.0000 28 N5 0.9592 17.7411 23.6425 N.ar 1 0.0000 29 C19 0.4688 18.5728 24.5713 C.ar 1 0.0000 30 C20 -0.0052 18.1494 25.8133 C.ar 1 0.0000 31 C21 0.0085 16.7772 26.1296 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1585 7.4117 24.2666 H 1 0.0000 35 H4 5.5850 7.1291 22.5622 H 1 0.0000 36 H5 4.4578 8.9409 20.9575 H 1 0.0000 37 H6 6.0089 9.7097 21.3714 H 1 0.0000 38 H7 3.7418 11.1973 20.9444 H 1 0.0000 39 H8 4.9683 11.6920 22.1375 H 1 0.0000 40 H9 2.3828 10.1346 22.6091 H 1 0.0000 41 H10 2.5304 11.6295 24.5948 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_14 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -101.709798 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.9928 7.3376 24.5679 N.am 1 0.0000 14 C11 4.7724 8.1630 25.7147 C.3 1 0.0000 15 C12 4.3479 7.1324 26.7516 C.3 1 0.0000 16 C13 3.6983 6.0435 25.9064 C.3 1 0.0000 17 C14 4.5753 6.0155 24.6646 C.2 1 0.0000 18 O1 4.8825 5.1166 23.9117 O.2 1 0.0000 19 N4 3.7236 4.7585 26.5963 N.3 1 0.0000 20 S1 2.5538 4.7372 27.7623 S.o2 1 0.0000 21 O2 1.2467 4.6947 27.1358 O.2 1 0.0000 22 O3 2.6604 5.9338 28.5743 O.2 1 0.0000 23 C15 2.7645 3.3174 28.7800 C.ar 1 0.0000 24 S2 3.3813 1.8554 28.1976 S.2 1 0.0000 25 C16 3.1857 1.0773 29.7179 C.ar 1 0.0000 26 C17 2.6805 1.9735 30.6544 C.ar 1 0.0000 27 C18 2.4577 3.2681 30.1005 C.ar 1 0.0000 28 N5 2.4390 1.6200 31.9452 N.ar 1 0.0000 29 C19 2.6981 0.3554 32.3037 C.ar 1 0.0000 30 C20 3.2111 -0.6045 31.4308 C.ar 1 0.0000 31 C21 3.4679 -0.2562 30.0906 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5877 7.0895 22.5985 H 1 0.0000 35 H4 5.0773 8.7358 23.0413 H 1 0.0000 36 H5 3.9841 8.8933 25.5341 H 1 0.0000 37 H6 5.6841 8.6781 26.0160 H 1 0.0000 38 H7 3.6339 7.5577 27.4570 H 1 0.0000 39 H8 5.2102 6.7444 27.2949 H 1 0.0000 40 H9 2.6698 6.3018 25.6568 H 1 0.0000 41 H10 3.5497 4.0099 25.9252 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_15 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.768242 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8231 9.0458 23.3003 N.am 1 0.0000 14 C11 4.6363 9.8979 24.4334 C.3 1 0.0000 15 C12 3.5545 10.8416 23.9267 C.3 1 0.0000 16 C13 3.8020 10.8707 22.4234 C.3 1 0.0000 17 C14 4.1981 9.4341 22.1212 C.2 1 0.0000 18 O1 4.0386 8.7407 21.1399 O.2 1 0.0000 19 N4 2.5922 11.2453 21.6996 N.3 1 0.0000 20 S1 2.6194 12.8666 21.3849 S.o2 1 0.0000 21 O2 3.3961 13.5446 22.4046 O.2 1 0.0000 22 O3 1.2639 13.3815 21.3895 O.2 1 0.0000 23 C15 3.3476 13.1469 19.8078 C.ar 1 0.0000 24 S2 5.0106 13.0243 19.5311 S.2 1 0.0000 25 C16 4.8502 13.4916 17.8847 C.ar 1 0.0000 26 C17 3.5103 13.6987 17.5728 C.ar 1 0.0000 27 C18 2.6534 13.4797 18.6909 C.ar 1 0.0000 28 N5 3.0999 14.0675 16.3298 N.ar 1 0.0000 29 C19 4.0384 14.2385 15.3891 C.ar 1 0.0000 30 C20 5.4016 14.0459 15.6149 C.ar 1 0.0000 31 C21 5.8448 13.6633 16.8957 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2290 7.2107 24.1731 H 1 0.0000 35 H4 5.5647 7.3185 22.4288 H 1 0.0000 36 H5 5.5503 10.4371 24.6812 H 1 0.0000 37 H6 4.2980 9.3356 25.3033 H 1 0.0000 38 H7 3.6670 11.8353 24.3606 H 1 0.0000 39 H8 2.5600 10.4556 24.1525 H 1 0.0000 40 H9 4.6051 11.5623 22.1713 H 1 0.0000 41 H10 2.5489 10.7282 20.8211 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_16 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.764835 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.4645 7.6101 21.9708 N.am 1 0.0000 14 C11 5.9082 6.3927 21.3656 C.3 1 0.0000 15 C12 5.7703 6.7233 19.8859 C.3 1 0.0000 16 C13 4.6312 7.7352 19.8656 C.3 1 0.0000 17 C14 4.8824 8.5477 21.1261 C.2 1 0.0000 18 O1 4.6672 9.7098 21.3954 O.2 1 0.0000 19 N4 4.6982 8.5769 18.6762 N.3 1 0.0000 20 S1 3.1866 9.1336 18.3106 S.o2 1 0.0000 21 O2 2.2121 8.0900 18.5638 O.2 1 0.0000 22 O3 3.1367 9.5103 16.9113 O.2 1 0.0000 23 C15 2.8194 10.5355 19.3086 C.ar 1 0.0000 24 S2 3.6841 11.9844 19.2077 S.2 1 0.0000 25 C16 2.7752 12.7059 20.4759 C.ar 1 0.0000 26 C17 1.7981 11.8246 20.9277 C.ar 1 0.0000 27 C18 1.8266 10.5807 20.2319 C.ar 1 0.0000 28 N5 0.9296 12.1473 21.9232 N.ar 1 0.0000 29 C19 1.0422 13.3611 22.4790 C.ar 1 0.0000 30 C20 1.9881 14.3068 22.0822 C.ar 1 0.0000 31 C21 2.8952 13.9903 21.0526 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9615 8.6691 23.6794 H 1 0.0000 35 H4 5.3455 6.9498 23.9311 H 1 0.0000 36 H5 5.2723 5.5536 21.6464 H 1 0.0000 37 H6 6.9419 6.1705 21.6288 H 1 0.0000 38 H7 5.5143 5.8349 19.3084 H 1 0.0000 39 H8 6.6895 7.1603 19.4944 H 1 0.0000 40 H9 3.6632 7.2370 19.9043 H 1 0.0000 41 H10 5.3186 9.3671 18.8544 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_17 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.743727 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.0343 7.2088 24.5257 N.am 1 0.0000 14 C11 4.4616 5.9010 24.4442 C.3 1 0.0000 15 C12 3.7776 5.7857 25.7993 C.3 1 0.0000 16 C13 4.6356 6.6733 26.6927 C.3 1 0.0000 17 C14 4.9984 7.8263 25.7703 C.2 1 0.0000 18 O1 5.2080 9.0003 25.9872 O.2 1 0.0000 19 N4 3.8789 7.1430 27.8479 N.3 1 0.0000 20 S1 3.8662 5.9701 29.0110 S.o2 1 0.0000 21 O2 5.2274 5.6713 29.4118 O.2 1 0.0000 22 O3 3.2459 4.7717 28.4806 O.2 1 0.0000 23 C15 2.9534 6.5350 30.4052 C.ar 1 0.0000 24 S2 1.4175 7.2285 30.2755 S.2 1 0.0000 25 C16 1.3226 7.5243 31.9662 C.ar 1 0.0000 26 C17 2.4652 7.0488 32.6015 C.ar 1 0.0000 27 C18 3.3907 6.4655 31.6874 C.ar 1 0.0000 28 N5 2.6454 7.1457 33.9460 N.ar 1 0.0000 29 C19 1.6769 7.7304 34.6637 C.ar 1 0.0000 30 C20 0.4979 8.2281 34.1080 C.ar 1 0.0000 31 C21 0.2940 8.1359 32.7177 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5820 7.1701 22.5276 H 1 0.0000 35 H4 5.0515 8.7529 23.1442 H 1 0.0000 36 H5 5.2289 5.1373 24.3198 H 1 0.0000 37 H6 3.7426 5.8311 23.6285 H 1 0.0000 38 H7 3.7812 4.7548 26.1534 H 1 0.0000 39 H8 2.7514 6.1518 25.7531 H 1 0.0000 40 H9 5.5258 6.1448 27.0319 H 1 0.0000 41 H10 4.3160 7.9868 28.2194 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_18 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.694572 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5518 7.1291 22.1382 N.am 1 0.0000 14 C11 6.0264 5.7847 22.0267 C.3 1 0.0000 15 C12 5.9831 5.5732 20.5197 C.3 1 0.0000 16 C13 4.8525 6.4939 20.0768 C.3 1 0.0000 17 C14 5.0283 7.7009 20.9847 C.2 1 0.0000 18 O1 4.8025 8.8797 20.8155 O.2 1 0.0000 19 N4 4.9980 6.8663 18.6740 N.3 1 0.0000 20 S1 3.8495 6.0889 17.7767 S.o2 1 0.0000 21 O2 4.0312 4.6551 17.8954 O.2 1 0.0000 22 O3 3.9795 6.4776 16.3859 O.2 1 0.0000 23 C15 2.2494 6.5292 18.3615 C.ar 1 0.0000 24 S2 1.8112 8.1214 18.7218 S.2 1 0.0000 25 C16 0.2425 7.6536 19.2463 C.ar 1 0.0000 26 C17 0.0768 6.2801 19.0990 C.ar 1 0.0000 27 C18 1.2403 5.6474 18.5714 C.ar 1 0.0000 28 N5 -1.0795 5.6457 19.4308 N.ar 1 0.0000 29 C19 -2.0795 6.3898 19.9218 C.ar 1 0.0000 30 C20 -1.9997 7.7718 20.0958 C.ar 1 0.0000 31 C21 -0.8104 8.4456 19.7571 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0175 8.7584 23.3017 H 1 0.0000 35 H4 5.2233 7.2254 24.1817 H 1 0.0000 36 H5 5.3701 5.0864 22.5452 H 1 0.0000 37 H6 7.0405 5.6868 22.4130 H 1 0.0000 38 H7 5.7593 4.5344 20.2763 H 1 0.0000 39 H8 6.9272 5.8611 20.0559 H 1 0.0000 40 H9 3.8815 6.0241 20.2294 H 1 0.0000 41 H10 4.8811 7.8752 18.5771 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_19 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.643720 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5333 7.2543 22.0745 N.am 1 0.0000 14 C11 6.2287 6.0458 21.7567 C.3 1 0.0000 15 C12 6.0405 5.9769 20.2476 C.3 1 0.0000 16 C13 4.7149 6.6975 20.0344 C.3 1 0.0000 17 C14 4.7766 7.8218 21.0562 C.2 1 0.0000 18 O1 4.3198 8.9446 21.0518 O.2 1 0.0000 19 N4 4.6166 7.2253 18.6781 N.3 1 0.0000 20 S1 4.5647 5.9725 17.6029 S.o2 1 0.0000 21 O2 3.4518 5.1015 17.9279 O.2 1 0.0000 22 O3 5.8025 5.2211 17.6777 O.2 1 0.0000 23 C15 4.3601 6.6046 15.9735 C.ar 1 0.0000 24 S2 5.5663 7.4737 15.1693 S.2 1 0.0000 25 C16 4.5689 7.7370 13.7943 C.ar 1 0.0000 26 C17 3.3357 7.1175 13.9701 C.ar 1 0.0000 27 C18 3.2369 6.4538 15.2280 C.ar 1 0.0000 28 N5 2.3575 7.1601 13.0263 N.ar 1 0.0000 29 C19 2.6105 7.8348 11.8969 C.ar 1 0.0000 30 C20 3.8207 8.4786 11.6372 C.ar 1 0.0000 31 C21 4.8453 8.4445 12.6028 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9981 8.7483 23.4071 H 1 0.0000 35 H4 5.2567 7.1405 24.1247 H 1 0.0000 36 H5 5.7798 5.1858 22.2530 H 1 0.0000 37 H6 7.2831 6.1109 22.0235 H 1 0.0000 38 H7 5.9825 4.9430 19.9069 H 1 0.0000 39 H8 6.8518 6.4873 19.7275 H 1 0.0000 40 H9 3.8724 6.0346 20.2283 H 1 0.0000 41 H10 3.7670 7.7837 18.5922 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_20 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.236358 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7466 8.8883 23.8596 N.am 1 0.0000 14 C11 4.9571 9.5154 25.1275 C.3 1 0.0000 15 C12 3.6754 10.3222 25.2820 C.3 1 0.0000 16 C13 3.2814 10.6189 23.8402 C.3 1 0.0000 17 C14 3.6586 9.3346 23.1188 C.2 1 0.0000 18 O1 3.1806 8.7791 22.1533 O.2 1 0.0000 19 N4 1.8509 10.8821 23.7306 N.3 1 0.0000 20 S1 1.6135 12.4560 23.2893 S.o2 1 0.0000 21 O2 2.2096 13.3315 24.2797 O.2 1 0.0000 22 O3 0.1910 12.7235 23.2035 O.2 1 0.0000 23 C15 2.3601 12.7461 21.7226 C.ar 1 0.0000 24 S2 2.2166 11.6716 20.4258 S.2 1 0.0000 25 C16 3.2278 12.6297 19.4186 C.ar 1 0.0000 26 C17 3.6273 13.7788 20.0935 C.ar 1 0.0000 27 C18 3.1042 13.8387 21.4183 C.ar 1 0.0000 28 N5 4.4271 14.7187 19.5222 N.ar 1 0.0000 29 C19 4.8387 14.5058 18.2652 C.ar 1 0.0000 30 C20 4.4804 13.3853 17.5152 C.ar 1 0.0000 31 C21 3.6524 12.4019 18.0902 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3672 6.9113 23.8746 H 1 0.0000 35 H4 5.4846 7.7374 22.3028 H 1 0.0000 36 H5 5.8343 10.1617 25.1113 H 1 0.0000 37 H6 5.0619 8.7790 25.9237 H 1 0.0000 38 H7 3.8571 11.2439 25.8350 H 1 0.0000 39 H8 2.9039 9.7400 25.7870 H 1 0.0000 40 H9 3.8385 11.4692 23.4483 H 1 0.0000 41 H10 1.4457 10.2655 23.0258 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_21 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -100.172302 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.9727 7.4037 24.5838 N.am 1 0.0000 14 C11 4.6901 8.3017 25.6602 C.3 1 0.0000 15 C12 4.2667 7.3346 26.7571 C.3 1 0.0000 16 C13 3.6793 6.1659 25.9755 C.3 1 0.0000 17 C14 4.5951 6.0785 24.7649 C.2 1 0.0000 18 O1 4.9545 5.1386 24.0890 O.2 1 0.0000 19 N4 3.7243 4.9357 26.7580 N.3 1 0.0000 20 S1 2.8017 3.7809 26.0207 S.o2 1 0.0000 21 O2 1.8781 4.4145 25.0997 O.2 1 0.0000 22 O3 2.0546 3.0474 27.0239 O.2 1 0.0000 23 C15 3.8437 2.6713 25.1381 C.ar 1 0.0000 24 S2 5.0629 1.7692 25.8842 S.2 1 0.0000 25 C16 5.5747 1.0824 24.3938 C.ar 1 0.0000 26 C17 4.7699 1.5373 23.3542 C.ar 1 0.0000 27 C18 3.7642 2.4424 23.8034 C.ar 1 0.0000 28 N5 4.9506 1.1414 22.0657 N.ar 1 0.0000 29 C19 5.9506 0.2870 21.8110 C.ar 1 0.0000 30 C20 6.7995 -0.2226 22.7939 C.ar 1 0.0000 31 C21 6.6269 0.1758 24.1336 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5892 7.0519 22.6369 H 1 0.0000 35 H4 5.0910 8.7233 22.9908 H 1 0.0000 36 H5 3.8848 8.9896 25.4040 H 1 0.0000 37 H6 5.5749 8.8682 25.9492 H 1 0.0000 38 H7 3.5177 7.7850 27.4086 H 1 0.0000 39 H8 5.1236 7.0168 27.3520 H 1 0.0000 40 H9 2.6513 6.3701 25.6780 H 1 0.0000 41 H10 4.6892 4.6106 26.8235 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_22 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -99.989161 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7872 9.0168 23.5077 N.am 1 0.0000 14 C11 4.8001 9.8189 24.6915 C.3 1 0.0000 15 C12 3.6121 10.7388 24.4461 C.3 1 0.0000 16 C13 3.5597 10.8325 22.9261 C.3 1 0.0000 17 C14 3.9322 9.4242 22.4905 C.2 1 0.0000 18 O1 3.6050 8.7617 21.5296 O.2 1 0.0000 19 N4 2.2210 11.1871 22.4680 N.3 1 0.0000 20 S1 2.1210 12.8247 22.2764 S.o2 1 0.0000 21 O2 3.0119 13.4772 23.2163 O.2 1 0.0000 22 O3 0.7592 13.2569 22.5236 O.2 1 0.0000 23 C15 2.5831 13.2535 20.6336 C.ar 1 0.0000 24 S2 1.5758 12.9954 19.3011 S.2 1 0.0000 25 C16 2.7535 13.5873 18.1976 C.ar 1 0.0000 26 C17 3.8883 14.0054 18.8851 C.ar 1 0.0000 27 C18 3.7675 13.8207 20.2936 C.ar 1 0.0000 28 N5 4.9728 14.5278 18.2522 N.ar 1 0.0000 29 C19 4.9268 14.6274 16.9170 C.ar 1 0.0000 30 C20 3.8272 14.2382 16.1515 C.ar 1 0.0000 31 C21 2.6952 13.6958 16.7899 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2792 7.0875 24.0820 H 1 0.0000 35 H4 5.5417 7.4637 22.3625 H 1 0.0000 36 H5 5.7281 10.3831 24.7803 H 1 0.0000 37 H6 4.6556 9.2126 25.5852 H 1 0.0000 38 H7 3.7772 11.7194 24.8927 H 1 0.0000 39 H8 2.6930 10.3070 24.8438 H 1 0.0000 40 H9 4.2768 11.5630 22.5532 H 1 0.0000 41 H10 2.0349 10.7276 21.5762 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_23 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -99.776731 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8755 7.7670 24.6076 N.am 1 0.0000 14 C11 4.4780 8.9388 25.3246 C.3 1 0.0000 15 C12 3.9770 8.3383 26.6307 C.3 1 0.0000 16 C13 3.4870 6.9587 26.2078 C.3 1 0.0000 17 C14 4.5104 6.5459 25.1618 C.2 1 0.0000 18 O1 4.9490 5.4617 24.8432 O.2 1 0.0000 19 N4 3.4863 6.0336 27.3356 N.3 1 0.0000 20 S1 1.9587 5.9213 27.9538 S.o2 1 0.0000 21 O2 1.4847 7.2430 28.3159 O.2 1 0.0000 22 O3 1.9761 5.0760 29.1318 O.2 1 0.0000 23 C15 0.8861 5.2224 26.7465 C.ar 1 0.0000 24 S2 0.8929 3.5778 26.3566 S.2 1 0.0000 25 C16 -0.3085 3.7804 25.1439 C.ar 1 0.0000 26 C17 -0.7161 5.1095 25.0893 C.ar 1 0.0000 27 C18 -0.0276 5.9267 26.0330 C.ar 1 0.0000 28 N5 -1.6678 5.5449 24.2209 N.ar 1 0.0000 29 C19 -2.2140 4.6447 23.3926 C.ar 1 0.0000 30 C20 -1.8684 3.2930 23.3855 C.ar 1 0.0000 31 C21 -0.8852 2.8241 24.2781 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5827 6.8865 22.8702 H 1 0.0000 35 H4 5.1713 8.6129 22.7395 H 1 0.0000 36 H5 3.6852 9.4747 24.8034 H 1 0.0000 37 H6 5.3210 9.6084 25.4923 H 1 0.0000 38 H7 3.1628 8.9313 27.0476 H 1 0.0000 39 H8 4.7828 8.2607 27.3614 H 1 0.0000 40 H9 2.4863 7.0118 25.7806 H 1 0.0000 41 H10 3.7948 5.1137 27.0198 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_24 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -99.760569 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7773 9.0001 23.5758 N.am 1 0.0000 14 C11 4.6031 9.9851 22.5539 C.3 1 0.0000 15 C12 3.8707 11.0824 23.3136 C.3 1 0.0000 16 C13 3.1123 10.3093 24.3856 C.3 1 0.0000 17 C14 4.0957 9.2144 24.7679 C.2 1 0.0000 18 O1 4.2970 8.6378 25.8150 O.2 1 0.0000 19 N4 2.8048 11.1616 25.5287 N.3 1 0.0000 20 S1 1.2305 11.6539 25.4399 S.o2 1 0.0000 21 O2 0.8847 11.9226 24.0575 O.2 1 0.0000 22 O3 1.0580 12.8617 26.2234 O.2 1 0.0000 23 C15 0.1829 10.3898 26.0730 C.ar 1 0.0000 24 S2 0.1694 8.8162 25.4562 S.2 1 0.0000 25 C16 -1.0875 8.3259 26.5215 C.ar 1 0.0000 26 C17 -1.4469 9.3789 27.3567 C.ar 1 0.0000 27 C18 -0.6921 10.5598 27.0955 C.ar 1 0.0000 28 N5 -2.4139 9.2593 28.3055 N.ar 1 0.0000 29 C19 -3.0342 8.0771 28.4171 C.ar 1 0.0000 30 C20 -2.7315 6.9689 27.6254 C.ar 1 0.0000 31 C21 -1.7327 7.0741 26.6383 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2960 7.0500 24.0472 H 1 0.0000 35 H4 5.5325 7.5139 22.3455 H 1 0.0000 36 H5 4.0012 9.6021 21.7301 H 1 0.0000 37 H6 5.5610 10.3370 22.1722 H 1 0.0000 38 H7 3.1838 11.6199 22.6598 H 1 0.0000 39 H8 4.5736 11.7857 23.7613 H 1 0.0000 40 H9 2.1897 9.8887 23.9872 H 1 0.0000 41 H10 2.9497 10.6369 26.3917 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_25 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -99.619527 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7630 8.9646 23.6876 N.am 1 0.0000 14 C11 4.8188 10.1814 22.9385 C.3 1 0.0000 15 C12 3.9489 11.0985 23.7869 C.3 1 0.0000 16 C13 2.9730 10.1316 24.4463 C.3 1 0.0000 17 C14 3.8438 8.9176 24.7289 C.2 1 0.0000 18 O1 3.8121 8.0875 25.6117 O.2 1 0.0000 19 N4 2.4343 10.6904 25.6812 N.3 1 0.0000 20 S1 1.5071 12.0112 25.3287 S.o2 1 0.0000 21 O2 0.5641 11.6745 24.2797 O.2 1 0.0000 22 O3 2.3608 13.0939 24.8800 O.2 1 0.0000 23 C15 0.6298 12.5145 26.7686 C.ar 1 0.0000 24 S2 1.3989 12.8902 28.2261 S.2 1 0.0000 25 C16 -0.0933 13.1793 29.0292 C.ar 1 0.0000 26 C17 -1.1543 13.0139 28.1447 C.ar 1 0.0000 27 C18 -0.7186 12.6455 26.8382 C.ar 1 0.0000 28 N5 -2.4496 13.1926 28.5187 N.ar 1 0.0000 29 C19 -2.6889 13.5334 29.7921 C.ar 1 0.0000 30 C20 -1.6847 13.7255 30.7414 C.ar 1 0.0000 31 C21 -0.3378 13.5454 30.3719 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3237 6.9919 23.9849 H 1 0.0000 35 H4 5.5155 7.5990 22.3231 H 1 0.0000 36 H5 4.4044 10.0530 21.9389 H 1 0.0000 37 H6 5.8388 10.5573 22.8644 H 1 0.0000 38 H7 3.4217 11.8230 23.1660 H 1 0.0000 39 H8 4.5448 11.6237 24.5340 H 1 0.0000 40 H9 2.1539 9.8810 23.7731 H 1 0.0000 41 H10 1.8622 9.9877 26.1503 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_26 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.998871 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8042 8.1059 24.5368 N.am 1 0.0000 14 C11 5.0940 9.1823 25.4325 C.3 1 0.0000 15 C12 4.1464 8.8797 26.5850 C.3 1 0.0000 16 C13 2.9924 8.1585 25.8992 C.3 1 0.0000 17 C14 3.6996 7.3210 24.8454 C.2 1 0.0000 18 O1 3.4360 6.2426 24.3588 O.2 1 0.0000 19 N4 2.2673 7.3137 26.8417 N.3 1 0.0000 20 S1 1.1390 8.2204 27.6375 S.o2 1 0.0000 21 O2 0.0766 7.3582 28.1181 O.2 1 0.0000 22 O3 0.5858 9.2069 26.7302 O.2 1 0.0000 23 C15 1.8957 9.0365 29.0004 C.ar 1 0.0000 24 S2 2.9365 8.2514 30.0761 S.2 1 0.0000 25 C16 3.1266 9.6601 31.0426 C.ar 1 0.0000 26 C17 2.4096 10.7188 30.4943 C.ar 1 0.0000 27 C18 1.7167 10.3461 29.3055 C.ar 1 0.0000 28 N5 2.3946 11.9573 31.0559 N.ar 1 0.0000 29 C19 3.0977 12.1394 32.1817 C.ar 1 0.0000 30 C20 3.8483 11.1351 32.7938 C.ar 1 0.0000 31 C21 3.8760 9.8467 32.2260 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5544 6.7929 23.1200 H 1 0.0000 35 H4 5.2537 8.4494 22.5435 H 1 0.0000 36 H5 4.8729 10.1482 24.9791 H 1 0.0000 37 H6 6.1339 9.1617 25.7569 H 1 0.0000 38 H7 3.8047 9.7981 27.0625 H 1 0.0000 39 H8 4.6234 8.2385 27.3269 H 1 0.0000 40 H9 2.3031 8.8674 25.4419 H 1 0.0000 41 H10 1.8029 6.5603 26.3340 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_27 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.689485 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.1725 6.8453 24.3054 N.am 1 0.0000 14 C11 5.7901 5.5570 24.3664 C.3 1 0.0000 15 C12 4.8313 4.8053 25.2793 C.3 1 0.0000 16 C13 4.2569 5.9105 26.1573 C.3 1 0.0000 17 C14 4.1226 7.0734 25.1869 C.2 1 0.0000 18 O1 3.3318 7.9902 25.1280 O.2 1 0.0000 19 N4 2.9587 5.5274 26.7009 N.3 1 0.0000 20 S1 3.1535 4.9541 28.2377 S.o2 1 0.0000 21 O2 3.4236 6.0598 29.1362 O.2 1 0.0000 22 O3 4.2664 4.0251 28.2684 O.2 1 0.0000 23 C15 1.6858 4.1278 28.7470 C.ar 1 0.0000 24 S2 0.1634 4.8616 28.7176 S.2 1 0.0000 25 C16 -0.6028 3.4782 29.3915 C.ar 1 0.0000 26 C17 0.3281 2.4642 29.5928 C.ar 1 0.0000 27 C18 1.6433 2.8500 29.2003 C.ar 1 0.0000 28 N5 -0.0136 1.2528 30.1078 N.ar 1 0.0000 29 C19 -1.2981 1.0537 30.4322 C.ar 1 0.0000 30 C20 -2.2959 2.0131 30.2573 C.ar 1 0.0000 31 C21 -1.9605 3.2729 29.7248 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5419 7.4636 22.3623 H 1 0.0000 35 H4 4.9867 8.7352 23.4767 H 1 0.0000 36 H5 6.7886 5.6141 24.7990 H 1 0.0000 37 H6 5.8459 5.0948 23.3813 H 1 0.0000 38 H7 5.3610 4.0652 25.8792 H 1 0.0000 39 H8 4.0459 4.3141 24.7040 H 1 0.0000 40 H9 4.9351 6.1551 26.9740 H 1 0.0000 41 H10 2.3438 6.3415 26.7161 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_28 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.362497 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.3722 7.9754 21.9688 N.am 1 0.0000 14 C11 4.9168 9.2023 21.3922 C.3 1 0.0000 15 C12 4.5738 8.7615 19.9760 C.3 1 0.0000 16 C13 5.5293 7.5984 19.7384 C.3 1 0.0000 17 C14 5.5658 6.9124 21.0948 C.2 1 0.0000 18 O1 5.7123 5.7511 21.4100 O.2 1 0.0000 19 N4 5.0172 6.7004 18.7093 N.3 1 0.0000 20 S1 5.3055 7.3510 17.2186 S.o2 1 0.0000 21 O2 5.1086 6.3363 16.2014 O.2 1 0.0000 22 O3 6.6713 7.8343 17.1593 O.2 1 0.0000 23 C15 4.1975 8.6886 16.9369 C.ar 1 0.0000 24 S2 4.7189 10.2297 16.4784 S.2 1 0.0000 25 C16 3.1203 10.8615 16.4975 C.ar 1 0.0000 26 C17 2.2120 9.8594 16.8236 C.ar 1 0.0000 27 C18 2.8490 8.6059 17.0587 C.ar 1 0.0000 28 N5 0.8732 10.0859 16.8996 N.ar 1 0.0000 29 C19 0.4366 11.3285 16.6543 C.ar 1 0.0000 30 C20 1.2773 12.3889 16.3147 C.ar 1 0.0000 31 C21 2.6664 12.1728 16.2307 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9487 8.5196 23.9230 H 1 0.0000 35 H4 5.4283 6.8220 23.6891 H 1 0.0000 36 H5 5.7013 9.9586 21.3942 H 1 0.0000 37 H6 4.0398 9.5858 21.9127 H 1 0.0000 38 H7 4.7516 9.5655 19.2617 H 1 0.0000 39 H8 3.5354 8.4356 19.9073 H 1 0.0000 40 H9 6.5176 7.9552 19.4505 H 1 0.0000 41 H10 5.4859 5.7972 18.7835 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_29 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -98.017232 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.2671 6.6504 24.0885 N.am 1 0.0000 14 C11 5.9917 5.4317 23.9020 C.3 1 0.0000 15 C12 5.1080 4.4384 24.6437 C.3 1 0.0000 16 C13 4.4505 5.2989 25.7158 C.3 1 0.0000 17 C14 4.2098 6.6130 24.9897 C.2 1 0.0000 18 O1 3.3440 7.4536 25.1045 O.2 1 0.0000 19 N4 3.1941 4.7091 26.1645 N.3 1 0.0000 20 S1 3.5109 3.4648 27.2037 S.o2 1 0.0000 21 O2 4.3281 3.9464 28.3005 O.2 1 0.0000 22 O3 4.2210 2.4160 26.4980 O.2 1 0.0000 23 C15 1.9974 2.8262 27.8345 C.ar 1 0.0000 24 S2 0.8147 2.1294 26.8483 S.2 1 0.0000 25 C16 -0.2510 1.8749 28.1729 C.ar 1 0.0000 26 C17 0.3435 2.3015 29.3561 C.ar 1 0.0000 27 C18 1.6491 2.8340 29.1455 C.ar 1 0.0000 28 N5 -0.2800 2.2056 30.5609 N.ar 1 0.0000 29 C19 -1.5139 1.6843 30.5840 C.ar 1 0.0000 30 C20 -2.1798 1.2268 29.4466 C.ar 1 0.0000 31 C21 -1.5494 1.3176 28.1906 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.4969 7.6853 22.3079 H 1 0.0000 35 H4 4.9599 8.6615 23.6956 H 1 0.0000 36 H5 6.9857 5.4876 24.3450 H 1 0.0000 37 H6 6.0773 5.1767 22.8462 H 1 0.0000 38 H7 5.7035 3.6430 25.0919 H 1 0.0000 39 H8 4.3616 4.0041 23.9778 H 1 0.0000 40 H9 5.1130 5.4361 26.5696 H 1 0.0000 41 H10 2.6377 5.4187 26.6419 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_30 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.858286 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8567 9.0460 23.1384 N.am 1 0.0000 14 C11 5.0107 10.2091 23.9560 C.3 1 0.0000 15 C12 3.8497 11.0701 23.4782 C.3 1 0.0000 16 C13 3.6684 10.6283 22.0311 C.3 1 0.0000 17 C14 3.9355 9.1331 22.1014 C.2 1 0.0000 18 O1 3.4947 8.2019 21.4627 O.2 1 0.0000 19 N4 2.3125 10.8982 21.5659 N.3 1 0.0000 20 S1 2.3207 11.0821 19.9244 S.o2 1 0.0000 21 O2 3.6301 11.5331 19.4944 O.2 1 0.0000 22 O3 1.3239 12.0641 19.5442 O.2 1 0.0000 23 C15 1.9485 9.5422 19.1588 C.ar 1 0.0000 24 S2 0.6217 8.5942 19.6038 S.2 1 0.0000 25 C16 1.0372 7.3516 18.4910 C.ar 1 0.0000 26 C17 2.1733 7.7106 17.7728 C.ar 1 0.0000 27 C18 2.6783 8.9865 18.1594 C.ar 1 0.0000 28 N5 2.7139 6.9098 16.8157 N.ar 1 0.0000 29 C19 2.1176 5.7339 16.5777 C.ar 1 0.0000 30 C20 0.9729 5.2997 17.2467 C.ar 1 0.0000 31 C21 0.3991 6.1160 18.2404 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1905 7.3161 24.2293 H 1 0.0000 35 H4 5.5776 7.2130 22.4954 H 1 0.0000 36 H5 5.9681 10.6978 23.7771 H 1 0.0000 37 H6 4.9173 9.9674 25.0143 H 1 0.0000 38 H7 4.0987 12.1299 23.5350 H 1 0.0000 39 H8 2.9501 10.8751 24.0629 H 1 0.0000 40 H9 4.3831 11.1259 21.3765 H 1 0.0000 41 H10 1.7056 10.1179 21.8186 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_31 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.441731 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5518 7.1291 22.1382 N.am 1 0.0000 14 C11 5.8473 5.7317 22.0666 C.3 1 0.0000 15 C12 5.8935 5.5095 20.5612 C.3 1 0.0000 16 C13 4.9360 6.5688 20.0290 C.3 1 0.0000 17 C14 5.2022 7.7521 20.9461 C.2 1 0.0000 18 O1 5.1519 8.9485 20.7578 O.2 1 0.0000 19 N4 5.2396 6.9010 18.6415 N.3 1 0.0000 20 S1 3.9584 7.7029 17.9750 S.o2 1 0.0000 21 O2 3.7378 8.9437 18.6924 O.2 1 0.0000 22 O3 2.7712 6.8756 18.0667 O.2 1 0.0000 23 C15 4.2995 8.0536 16.2848 C.ar 1 0.0000 24 S2 5.8142 8.5737 15.7442 S.2 1 0.0000 25 C16 5.2682 8.7298 14.1217 C.ar 1 0.0000 26 C17 3.9355 8.3428 14.0243 C.ar 1 0.0000 27 C18 3.3950 7.9395 15.2804 C.ar 1 0.0000 28 N5 3.2559 8.3594 12.8465 N.ar 1 0.0000 29 C19 3.9121 8.7738 11.7544 C.ar 1 0.0000 30 C20 5.2490 9.1726 11.7623 C.ar 1 0.0000 31 C21 5.9686 9.1614 12.9728 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0175 8.7584 23.3017 H 1 0.0000 35 H4 5.2233 7.2254 24.1817 H 1 0.0000 36 H5 5.0639 5.1346 22.5328 H 1 0.0000 37 H6 6.8055 5.5027 22.5320 H 1 0.0000 38 H7 5.5508 4.5076 20.3025 H 1 0.0000 39 H8 6.9011 5.6619 20.1730 H 1 0.0000 40 H9 3.9014 6.2362 20.1051 H 1 0.0000 41 H10 6.0682 7.4954 18.6086 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_32 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.383642 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.0990 7.0269 24.4370 N.am 1 0.0000 14 C11 4.9816 7.5133 25.7767 C.3 1 0.0000 15 C12 4.6482 6.2353 26.5339 C.3 1 0.0000 16 C13 3.9252 5.3959 25.4877 C.3 1 0.0000 17 C14 4.6895 5.7177 24.2133 C.2 1 0.0000 18 O1 4.9279 5.0579 23.2248 O.2 1 0.0000 19 N4 4.0090 3.9748 25.8057 N.3 1 0.0000 20 S1 2.6842 3.5290 26.6858 S.o2 1 0.0000 21 O2 1.5245 3.4675 25.8173 O.2 1 0.0000 22 O3 2.4506 4.5041 27.7332 O.2 1 0.0000 23 C15 2.9627 1.9487 27.4076 C.ar 1 0.0000 24 S2 3.5708 1.7498 28.9720 S.2 1 0.0000 25 C16 3.5883 0.0366 28.8315 C.ar 1 0.0000 26 C17 3.0903 -0.3483 27.5909 C.ar 1 0.0000 27 C18 2.7182 0.7680 26.7860 C.ar 1 0.0000 28 N5 2.9839 -1.6527 27.2210 N.ar 1 0.0000 29 C19 3.3858 -2.5833 28.0970 C.ar 1 0.0000 30 C20 3.8907 -2.2848 29.3628 C.ar 1 0.0000 31 C21 4.0075 -0.9397 29.7631 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5671 7.3030 22.4374 H 1 0.0000 35 H4 5.0174 8.7581 23.3017 H 1 0.0000 36 H5 4.1816 8.2479 25.8649 H 1 0.0000 37 H6 5.9170 7.9498 26.1255 H 1 0.0000 38 H7 3.9997 6.4424 27.3853 H 1 0.0000 39 H8 5.5544 5.7361 26.8787 H 1 0.0000 40 H9 2.8791 5.6886 25.4045 H 1 0.0000 41 H10 4.0409 3.4350 24.9404 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_33 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.322330 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5671 6.5490 22.7720 N.am 1 0.0000 14 C11 6.5704 6.1136 21.8507 C.3 1 0.0000 15 C12 5.9521 4.8296 21.3154 C.3 1 0.0000 16 C13 5.0948 4.3504 22.4805 C.3 1 0.0000 17 C14 4.5443 5.6493 23.0476 C.2 1 0.0000 18 O1 3.4976 5.9111 23.6001 O.2 1 0.0000 19 N4 4.0185 3.4816 22.0175 N.3 1 0.0000 20 S1 3.5907 2.4430 23.2286 S.o2 1 0.0000 21 O2 4.6543 1.4800 23.4386 O.2 1 0.0000 22 O3 2.3749 1.7450 22.8583 O.2 1 0.0000 23 C15 3.3175 3.3500 24.7114 C.ar 1 0.0000 24 S2 4.5750 3.8558 25.7214 S.2 1 0.0000 25 C16 3.4873 4.5409 26.8627 C.ar 1 0.0000 26 C17 2.1756 4.3960 26.4226 C.ar 1 0.0000 27 C18 2.0957 3.7199 25.1700 C.ar 1 0.0000 28 N5 1.1129 4.8602 27.1330 N.ar 1 0.0000 29 C19 1.3620 5.4698 28.2997 C.ar 1 0.0000 30 C20 2.6457 5.6624 28.8112 C.ar 1 0.0000 31 C21 3.7580 5.1889 28.0889 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1876 8.5848 22.6966 H 1 0.0000 35 H4 5.0416 7.8391 24.3058 H 1 0.0000 36 H5 7.5166 5.9192 22.3550 H 1 0.0000 37 H6 6.7245 6.8425 21.0556 H 1 0.0000 38 H7 6.7214 4.0975 21.0692 H 1 0.0000 39 H8 5.3407 5.0264 20.4341 H 1 0.0000 40 H9 5.6965 3.8217 23.2189 H 1 0.0000 41 H10 3.2128 4.0501 21.7554 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_34 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.225931 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.9661 7.4259 24.5883 N.am 1 0.0000 14 C11 4.2221 6.2064 24.6525 C.3 1 0.0000 15 C12 3.5438 6.3374 26.0091 C.3 1 0.0000 16 C13 4.5230 7.1961 26.8002 C.3 1 0.0000 17 C14 5.0272 8.1786 25.7550 C.2 1 0.0000 18 O1 5.3949 9.3306 25.8389 O.2 1 0.0000 19 N4 3.8490 7.8904 27.8918 N.3 1 0.0000 20 S1 3.2147 6.7824 28.9398 S.o2 1 0.0000 21 O2 4.1773 5.7210 29.1631 O.2 1 0.0000 22 O3 2.0025 6.2225 28.3744 O.2 1 0.0000 23 C15 2.8399 7.5675 30.4692 C.ar 1 0.0000 24 S2 2.5929 9.2339 30.6078 S.2 1 0.0000 25 C16 2.3762 9.1390 32.3105 C.ar 1 0.0000 26 C17 2.4640 7.8163 32.7326 C.ar 1 0.0000 27 C18 2.7164 6.9188 31.6541 C.ar 1 0.0000 28 N5 2.3196 7.4561 34.0360 N.ar 1 0.0000 29 C19 2.0918 8.4282 34.9294 C.ar 1 0.0000 30 C20 1.9829 9.7773 34.5910 C.ar 1 0.0000 31 C21 2.1292 10.1687 33.2462 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5896 7.0398 22.6502 H 1 0.0000 35 H4 5.0956 8.7185 22.9742 H 1 0.0000 36 H5 4.8785 5.3372 24.6185 H 1 0.0000 37 H6 3.4913 6.1426 23.8469 H 1 0.0000 38 H7 3.4129 5.3618 26.4774 H 1 0.0000 39 H8 2.5756 6.8308 25.9175 H 1 0.0000 40 H9 5.3379 6.5941 27.2007 H 1 0.0000 41 H10 4.5202 8.4802 28.3843 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_35 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.188635 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5490 7.1495 22.1267 N.am 1 0.0000 14 C11 6.0659 5.8243 21.9803 C.3 1 0.0000 15 C12 5.9969 5.6382 20.4709 C.3 1 0.0000 16 C13 4.8267 6.5277 20.0692 C.3 1 0.0000 17 C14 4.9816 7.7236 20.9953 C.2 1 0.0000 18 O1 4.7127 8.8970 20.8528 O.2 1 0.0000 19 N4 4.9290 6.9297 18.6707 N.3 1 0.0000 20 S1 4.4773 5.6704 17.7020 S.o2 1 0.0000 21 O2 5.4702 4.6167 17.7836 O.2 1 0.0000 22 O3 4.3737 6.1298 16.3307 O.2 1 0.0000 23 C15 2.9179 5.0511 18.2321 C.ar 1 0.0000 24 S2 1.4800 5.9236 18.0643 S.2 1 0.0000 25 C16 0.5561 4.7018 18.8443 C.ar 1 0.0000 26 C17 1.3720 3.6283 19.1872 C.ar 1 0.0000 27 C18 2.7311 3.8391 18.8120 C.ar 1 0.0000 28 N5 0.8926 2.5180 19.8092 N.ar 1 0.0000 29 C19 -0.4149 2.4817 20.0987 C.ar 1 0.0000 30 C20 -1.3037 3.5104 19.7850 C.ar 1 0.0000 31 C21 -0.8252 4.6674 19.1404 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0140 8.7575 23.3193 H 1 0.0000 35 H4 5.2288 7.2108 24.1728 H 1 0.0000 36 H5 5.4448 5.0949 22.4996 H 1 0.0000 37 H6 7.0909 5.7540 22.3432 H 1 0.0000 38 H7 5.8028 4.5969 20.2131 H 1 0.0000 39 H8 6.9204 5.9662 19.9926 H 1 0.0000 40 H9 3.8755 6.0226 20.2335 H 1 0.0000 41 H10 4.3155 7.7272 18.5014 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_36 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -97.154995 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5186 7.3408 22.0393 N.am 1 0.0000 14 C11 4.4555 7.7273 21.1645 C.3 1 0.0000 15 C12 4.6471 6.7554 20.0085 C.3 1 0.0000 16 C13 6.1455 6.4797 20.0375 C.3 1 0.0000 17 C14 6.4514 6.4472 21.5265 C.2 1 0.0000 18 O1 7.2695 5.8266 22.1706 O.2 1 0.0000 19 N4 6.4559 5.2003 19.4094 N.3 1 0.0000 20 S1 7.2827 5.4638 18.0039 S.o2 1 0.0000 21 O2 7.6348 4.1916 17.4037 O.2 1 0.0000 22 O3 8.4909 6.2133 18.2884 O.2 1 0.0000 23 C15 6.2731 6.3795 16.8911 C.ar 1 0.0000 24 S2 6.0733 8.0543 17.0010 S.2 1 0.0000 25 C16 4.9687 8.0875 15.6843 C.ar 1 0.0000 26 C17 4.8039 6.8080 15.1637 C.ar 1 0.0000 27 C18 5.5770 5.8349 15.8621 C.ar 1 0.0000 28 N5 3.9889 6.5510 14.1057 N.ar 1 0.0000 29 C19 3.3253 7.5820 13.5657 C.ar 1 0.0000 30 C20 3.4377 8.8958 14.0213 C.ar 1 0.0000 31 C21 4.2774 9.1808 15.1154 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9868 8.7355 23.4767 H 1 0.0000 35 H4 5.2791 7.0876 24.0817 H 1 0.0000 36 H5 4.5648 8.7609 20.8373 H 1 0.0000 37 H6 3.4827 7.5959 21.6374 H 1 0.0000 38 H7 4.3513 7.2090 19.0624 H 1 0.0000 39 H8 4.0772 5.8394 20.1676 H 1 0.0000 40 H9 6.7001 7.2736 19.5385 H 1 0.0000 41 H10 7.0291 4.6420 20.0425 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_37 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.712412 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.2456 6.6908 24.1426 N.am 1 0.0000 14 C11 5.6304 5.3736 23.7404 C.3 1 0.0000 15 C12 4.8079 4.5150 24.6911 C.3 1 0.0000 16 C13 4.6608 5.4069 25.9179 C.3 1 0.0000 17 C14 4.4956 6.7902 25.3085 C.2 1 0.0000 18 O1 3.8825 7.7685 25.6776 O.2 1 0.0000 19 N4 3.4875 5.0341 26.7001 N.3 1 0.0000 20 S1 3.9116 3.8959 27.8194 S.o2 1 0.0000 21 O2 4.1848 2.6382 27.1512 O.2 1 0.0000 22 O3 2.8230 3.7153 28.7600 O.2 1 0.0000 23 C15 5.3499 4.4277 28.6824 C.ar 1 0.0000 24 S2 5.4698 5.9456 29.4162 S.2 1 0.0000 25 C16 7.0915 5.6646 29.9120 C.ar 1 0.0000 26 C17 7.4957 4.3891 29.5309 C.ar 1 0.0000 27 C18 6.4722 3.6812 28.8354 C.ar 1 0.0000 28 N5 8.7357 3.9042 29.8082 N.ar 1 0.0000 29 C19 9.5845 4.7043 30.4672 C.ar 1 0.0000 30 C20 9.2586 5.9930 30.8911 C.ar 1 0.0000 31 C21 7.9791 6.5114 30.6133 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5084 7.6334 22.3160 H 1 0.0000 35 H4 4.9647 8.6827 23.6464 H 1 0.0000 36 H5 6.6987 5.2105 23.8806 H 1 0.0000 37 H6 5.3660 5.1812 22.7010 H 1 0.0000 38 H7 5.3329 3.5925 24.9394 H 1 0.0000 39 H8 3.8345 4.2763 24.2615 H 1 0.0000 40 H9 5.5483 5.3572 26.5477 H 1 0.0000 41 H10 3.1204 5.8592 27.1751 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_38 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.529900 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8647 7.8129 24.6034 N.am 1 0.0000 14 C11 4.0703 6.6793 24.9623 C.3 1 0.0000 15 C12 3.3021 7.2164 26.1619 C.3 1 0.0000 16 C13 4.2553 8.2539 26.7425 C.3 1 0.0000 17 C14 4.8717 8.8754 25.4992 C.2 1 0.0000 18 O1 5.2779 9.9945 25.2709 O.2 1 0.0000 19 N4 3.5328 9.2507 27.5248 N.3 1 0.0000 20 S1 3.0551 8.5839 28.9586 S.o2 1 0.0000 21 O2 2.7749 9.6388 29.9134 O.2 1 0.0000 22 O3 4.1136 7.7370 29.4730 O.2 1 0.0000 23 C15 1.6048 7.6206 28.7044 C.ar 1 0.0000 24 S2 1.5867 5.9363 28.8455 S.2 1 0.0000 25 C16 -0.0699 5.8385 28.3972 C.ar 1 0.0000 26 C17 -0.5850 7.1127 28.1818 C.ar 1 0.0000 27 C18 0.3914 8.1326 28.3791 C.ar 1 0.0000 28 N5 -1.8800 7.3247 27.8247 N.ar 1 0.0000 29 C19 -2.6682 6.2519 27.6739 C.ar 1 0.0000 30 C20 -2.2347 4.9412 27.8761 C.ar 1 0.0000 31 C21 -0.8972 4.7028 28.2467 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5801 6.8704 22.9021 H 1 0.0000 35 H4 5.1820 8.5943 22.7108 H 1 0.0000 36 H5 4.6924 5.8280 25.2373 H 1 0.0000 37 H6 3.3972 6.3927 24.1548 H 1 0.0000 38 H7 3.0994 6.4249 26.8835 H 1 0.0000 39 H8 2.3634 7.6769 25.8523 H 1 0.0000 40 H9 5.0149 7.7834 27.3658 H 1 0.0000 41 H10 4.1438 10.0475 27.7062 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_39 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.498401 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5781 6.8649 22.3343 N.am 1 0.0000 14 C11 6.1568 5.5684 22.5048 C.3 1 0.0000 15 C12 6.0916 5.0195 21.0864 C.3 1 0.0000 16 C13 4.8790 5.7313 20.4990 C.3 1 0.0000 17 C14 4.9801 7.1217 21.1062 C.2 1 0.0000 18 O1 4.6553 8.2122 20.6884 O.2 1 0.0000 19 N4 4.9572 5.7870 19.0435 N.3 1 0.0000 20 S1 4.3584 4.3855 18.4066 S.o2 1 0.0000 21 O2 4.1909 4.5376 16.9742 O.2 1 0.0000 22 O3 3.0751 4.0897 19.0132 O.2 1 0.0000 23 C15 5.4779 3.0672 18.7309 C.ar 1 0.0000 24 S2 5.2372 1.9445 19.9713 S.2 1 0.0000 25 C16 6.7183 1.1391 19.6357 C.ar 1 0.0000 26 C17 7.3520 1.7328 18.5487 C.ar 1 0.0000 27 C18 6.6143 2.8356 18.0272 C.ar 1 0.0000 28 N5 8.5410 1.2845 18.0642 N.ar 1 0.0000 29 C19 9.1076 0.2360 18.6761 C.ar 1 0.0000 30 C20 8.5378 -0.4214 19.7668 C.ar 1 0.0000 31 C21 7.3067 0.0285 20.2816 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0729 8.7397 23.0582 H 1 0.0000 35 H4 5.1479 7.4446 24.2764 H 1 0.0000 36 H5 5.5729 4.9592 23.1942 H 1 0.0000 37 H6 7.1852 5.6346 22.8587 H 1 0.0000 38 H7 5.9463 3.9391 21.0908 H 1 0.0000 39 H8 6.9968 5.2634 20.5294 H 1 0.0000 40 H9 3.9535 5.2385 20.7947 H 1 0.0000 41 H10 4.4084 6.5774 18.7044 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_40 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.435104 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5814 6.7823 22.4187 N.am 1 0.0000 14 C11 6.7085 6.4817 21.5914 C.3 1 0.0000 15 C12 6.1051 5.4882 20.6082 C.3 1 0.0000 16 C13 4.9965 4.8315 21.4217 C.3 1 0.0000 17 C14 4.4534 5.9894 22.2440 C.2 1 0.0000 18 O1 3.3430 6.2309 22.6660 O.2 1 0.0000 19 N4 3.9658 4.2762 20.5518 N.3 1 0.0000 20 S1 2.9318 3.3493 21.4464 S.o2 1 0.0000 21 O2 3.5402 3.0440 22.7269 O.2 1 0.0000 22 O3 2.6550 2.1148 20.7379 O.2 1 0.0000 23 C15 1.4288 4.2271 21.7039 C.ar 1 0.0000 24 S2 0.2440 4.3865 20.5089 S.2 1 0.0000 25 C16 -0.7484 5.3666 21.5135 C.ar 1 0.0000 26 C17 -0.1603 5.5216 22.7647 C.ar 1 0.0000 27 C18 1.0899 4.8436 22.8637 C.ar 1 0.0000 28 N5 -0.7415 6.2453 23.7587 N.ar 1 0.0000 29 C19 -1.9200 6.8269 23.4985 C.ar 1 0.0000 30 C20 -2.5812 6.7172 22.2749 C.ar 1 0.0000 31 C21 -1.9946 5.9714 21.2343 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0958 8.7187 22.9741 H 1 0.0000 35 H4 5.1225 7.5281 24.2965 H 1 0.0000 36 H5 7.5161 6.0305 22.1673 H 1 0.0000 37 H6 7.0773 7.3713 21.0819 H 1 0.0000 38 H7 6.8448 4.7531 20.2907 H 1 0.0000 39 H8 5.6996 5.9986 19.7340 H 1 0.0000 40 H9 5.3935 4.0451 22.0627 H 1 0.0000 41 H10 3.4475 5.0369 20.1116 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_41 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.428140 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.8595 7.8357 24.6006 N.am 1 0.0000 14 C11 4.9662 6.7595 25.5362 C.3 1 0.0000 15 C12 3.8221 7.0738 26.4900 C.3 1 0.0000 16 C13 3.7118 8.5912 26.4044 C.3 1 0.0000 17 C14 3.9869 8.8647 24.9342 C.2 1 0.0000 18 O1 3.5836 9.7260 24.1826 O.2 1 0.0000 19 N4 2.3770 9.0425 26.7817 N.3 1 0.0000 20 S1 2.4903 10.4765 27.5936 S.o2 1 0.0000 21 O2 1.1598 10.9861 27.8639 O.2 1 0.0000 22 O3 3.2174 11.4337 26.7826 O.2 1 0.0000 23 C15 3.3437 10.2264 29.1119 C.ar 1 0.0000 24 S2 3.1395 8.8428 30.0611 S.2 1 0.0000 25 C16 4.2027 9.4266 31.2792 C.ar 1 0.0000 26 C17 4.7216 10.6637 30.9109 C.ar 1 0.0000 27 C18 4.2276 11.1045 29.6483 C.ar 1 0.0000 28 N5 5.6001 11.3475 31.6920 N.ar 1 0.0000 29 C19 5.9594 10.7932 32.8576 C.ar 1 0.0000 30 C20 5.4923 9.5552 33.2999 C.ar 1 0.0000 31 C21 4.5825 8.8327 32.5039 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5787 6.8627 22.9183 H 1 0.0000 35 H4 5.1874 8.5846 22.6968 H 1 0.0000 36 H5 5.9271 6.7723 26.0500 H 1 0.0000 37 H6 4.8256 5.7942 25.0508 H 1 0.0000 38 H7 4.0600 6.7559 27.5052 H 1 0.0000 39 H8 2.8978 6.5950 26.1651 H 1 0.0000 40 H9 4.4523 9.0749 27.0405 H 1 0.0000 41 H10 1.8120 9.1700 25.9417 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_42 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.257255 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5698 6.9726 22.2426 N.am 1 0.0000 14 C11 4.6240 7.1609 21.1867 C.3 1 0.0000 15 C12 4.8015 5.8761 20.3895 C.3 1 0.0000 16 C13 6.2560 5.5068 20.6544 C.3 1 0.0000 17 C14 6.4406 5.8973 22.1123 C.2 1 0.0000 18 O1 7.1368 5.4364 22.9910 O.2 1 0.0000 19 N4 6.4782 4.0782 20.4612 N.3 1 0.0000 20 S1 8.0767 3.8082 20.1443 S.o2 1 0.0000 21 O2 8.8449 3.9628 21.3645 O.2 1 0.0000 22 O3 8.5410 4.7643 19.1581 O.2 1 0.0000 23 C15 8.2847 2.1757 19.5215 C.ar 1 0.0000 24 S2 7.7666 1.7091 17.9817 S.2 1 0.0000 25 C16 8.2619 0.0808 18.2230 C.ar 1 0.0000 26 C17 8.8501 -0.0614 19.4757 C.ar 1 0.0000 27 C18 8.8700 1.1621 20.2072 C.ar 1 0.0000 28 N5 9.3410 -1.2493 19.9199 N.ar 1 0.0000 29 C19 9.2373 -2.3092 19.1070 C.ar 1 0.0000 30 C20 8.6684 -2.2530 17.8343 C.ar 1 0.0000 31 C21 8.1554 -1.0312 17.3576 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.0475 8.7550 23.1616 H 1 0.0000 35 H4 5.1796 7.3475 24.2426 H 1 0.0000 36 H5 4.8661 8.0377 20.5867 H 1 0.0000 37 H6 3.6091 7.2525 21.5724 H 1 0.0000 38 H7 4.6292 6.0475 19.3269 H 1 0.0000 39 H8 4.1281 5.0964 20.7470 H 1 0.0000 40 H9 6.9278 6.0698 20.0075 H 1 0.0000 41 H10 6.2088 3.5756 21.3073 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_43 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.248382 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7451 8.8772 23.8804 N.am 1 0.0000 14 C11 4.7396 9.2474 25.2617 C.3 1 0.0000 15 C12 3.5153 10.1497 25.3277 C.3 1 0.0000 16 C13 3.4440 10.7338 23.9221 C.3 1 0.0000 17 C14 3.8650 9.5613 23.0504 C.2 1 0.0000 18 O1 3.5533 9.2377 21.9246 O.2 1 0.0000 19 N4 2.0882 11.1663 23.6017 N.3 1 0.0000 20 S1 2.1493 12.4001 22.5052 S.o2 1 0.0000 21 O2 2.7424 13.5694 23.1248 O.2 1 0.0000 22 O3 0.8058 12.7186 22.0623 O.2 1 0.0000 23 C15 3.1216 11.9103 21.1228 C.ar 1 0.0000 24 S2 4.8086 11.8192 21.1749 S.2 1 0.0000 25 C16 4.9135 11.3723 19.5183 C.ar 1 0.0000 26 C17 3.6402 11.2681 18.9677 C.ar 1 0.0000 27 C18 2.6150 11.5665 19.9123 C.ar 1 0.0000 28 N5 3.4338 10.9177 17.6699 N.ar 1 0.0000 29 C19 4.5110 10.6754 16.9112 C.ar 1 0.0000 30 C20 5.8212 10.7507 17.3847 C.ar 1 0.0000 31 C21 6.0540 11.1115 18.7259 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3725 6.9023 23.8600 H 1 0.0000 35 H4 5.4804 7.7548 22.3016 H 1 0.0000 36 H5 5.6465 9.7872 25.5329 H 1 0.0000 37 H6 4.6272 8.3767 25.9071 H 1 0.0000 38 H7 3.6477 10.9358 26.0713 H 1 0.0000 39 H8 2.6173 9.5761 25.5595 H 1 0.0000 40 H9 4.1291 11.5735 23.8110 H 1 0.0000 41 H10 1.5673 10.3835 23.2054 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_44 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.184121 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7908 9.0216 23.4848 N.am 1 0.0000 14 C11 5.0110 10.1706 22.6624 C.3 1 0.0000 15 C12 4.0866 11.1899 23.3136 C.3 1 0.0000 16 C13 2.9812 10.3225 23.9031 C.3 1 0.0000 17 C14 3.7400 9.0986 24.3912 C.2 1 0.0000 18 O1 3.5466 8.3446 25.3204 O.2 1 0.0000 19 N4 2.3138 11.0018 25.0080 N.3 1 0.0000 20 S1 1.3842 12.2322 24.4161 S.o2 1 0.0000 21 O2 0.3909 11.6941 23.5069 O.2 1 0.0000 22 O3 2.2268 13.1749 23.7063 O.2 1 0.0000 23 C15 0.5787 13.0531 25.7478 C.ar 1 0.0000 24 S2 1.4036 13.6131 27.1127 S.2 1 0.0000 25 C16 -0.0442 14.1638 27.8581 C.ar 1 0.0000 26 C17 -1.1318 13.9356 27.0212 C.ar 1 0.0000 27 C18 -0.7527 13.3076 25.7987 C.ar 1 0.0000 28 N5 -2.4007 14.2859 27.3630 N.ar 1 0.0000 29 C19 -2.5870 14.8643 28.5569 C.ar 1 0.0000 30 C20 -1.5526 15.1350 29.4532 C.ar 1 0.0000 31 C21 -0.2323 14.7797 29.1159 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2736 7.1005 24.0931 H 1 0.0000 35 H4 5.5446 7.4471 22.3688 H 1 0.0000 36 H5 4.7269 9.9801 21.6278 H 1 0.0000 37 H6 6.0505 10.4948 22.7008 H 1 0.0000 38 H7 3.6865 11.8841 22.5746 H 1 0.0000 39 H8 4.6053 11.7474 24.0942 H 1 0.0000 40 H9 2.2466 10.0541 23.1447 H 1 0.0000 41 H10 1.7221 10.3371 25.5070 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_45 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.164224 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5816 6.7070 22.5097 N.am 1 0.0000 14 C11 6.5321 6.5390 21.4545 C.3 1 0.0000 15 C12 5.9351 5.3625 20.6948 C.3 1 0.0000 16 C13 5.1904 4.5957 21.7808 C.3 1 0.0000 17 C14 4.6247 5.7087 22.6487 C.2 1 0.0000 18 O1 3.6114 5.7830 23.3097 O.2 1 0.0000 19 N4 4.1235 3.7810 21.2102 N.3 1 0.0000 20 S1 4.7490 2.3454 20.6845 S.o2 1 0.0000 21 O2 5.4794 2.5588 19.4501 O.2 1 0.0000 22 O3 3.6695 1.4062 20.4496 O.2 1 0.0000 23 C15 5.8360 1.6956 21.9061 C.ar 1 0.0000 24 S2 5.3785 1.4804 23.5190 S.2 1 0.0000 25 C16 6.9406 0.9214 23.9690 C.ar 1 0.0000 26 C17 7.7742 0.8789 22.8560 C.ar 1 0.0000 27 C18 7.1159 1.3142 21.6688 C.ar 1 0.0000 28 N5 9.0669 0.4626 22.9290 N.ar 1 0.0000 29 C19 9.5349 0.0911 24.1281 C.ar 1 0.0000 30 C20 8.7660 0.0971 25.2923 C.ar 1 0.0000 31 C21 7.4254 0.5245 25.2356 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.1199 8.6905 22.8925 H 1 0.0000 35 H4 5.0982 7.6135 24.3090 H 1 0.0000 36 H5 7.5213 6.3000 21.8440 H 1 0.0000 37 H6 6.5925 7.4279 20.8274 H 1 0.0000 38 H7 6.7166 4.7476 20.2482 H 1 0.0000 39 H8 5.2510 5.7042 19.9173 H 1 0.0000 40 H9 5.8693 3.9601 22.3480 H 1 0.0000 41 H10 3.4145 3.6036 21.9222 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_46 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -96.068983 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7982 9.0301 23.4389 N.am 1 0.0000 14 C11 4.7891 9.8785 24.5900 C.3 1 0.0000 15 C12 3.6193 10.8008 24.2762 C.3 1 0.0000 16 C13 3.6086 10.8345 22.7528 C.3 1 0.0000 17 C14 3.9756 9.4058 22.3836 C.2 1 0.0000 18 O1 3.6661 8.7092 21.4411 O.2 1 0.0000 19 N4 2.2869 11.1851 22.2449 N.3 1 0.0000 20 S1 2.3900 11.5246 20.6317 S.o2 1 0.0000 21 O2 2.0007 10.3565 19.8655 O.2 1 0.0000 22 O3 3.7549 11.8850 20.3009 O.2 1 0.0000 23 C15 1.3191 12.8658 20.2438 C.ar 1 0.0000 24 S2 1.6588 13.9873 19.0257 S.2 1 0.0000 25 C16 0.2422 14.9006 19.3635 C.ar 1 0.0000 26 C17 -0.4831 14.3002 20.3877 C.ar 1 0.0000 27 C18 0.1446 13.1164 20.8746 C.ar 1 0.0000 28 N5 -1.6561 14.8124 20.8474 N.ar 1 0.0000 29 C19 -2.1067 15.9408 20.2831 C.ar 1 0.0000 30 C20 -1.4461 16.6033 19.2480 C.ar 1 0.0000 31 C21 -0.2306 16.0871 18.7590 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.2625 7.1269 24.1146 H 1 0.0000 35 H4 5.5501 7.4143 22.3821 H 1 0.0000 36 H5 5.7212 10.4356 24.6815 H 1 0.0000 37 H6 4.6136 9.3099 25.5027 H 1 0.0000 38 H7 3.7842 11.7966 24.6880 H 1 0.0000 39 H8 2.6848 10.3954 24.6656 H 1 0.0000 40 H9 4.3441 11.5416 22.3709 H 1 0.0000 41 H10 1.6496 10.4014 22.3884 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_47 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -95.947523 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.3364 6.5379 23.8929 N.am 1 0.0000 14 C11 6.0321 5.3826 23.4172 C.3 1 0.0000 15 C12 5.2248 4.2602 24.0545 C.3 1 0.0000 16 C13 4.6855 4.9051 25.3254 C.3 1 0.0000 17 C14 4.3775 6.3247 24.8760 C.2 1 0.0000 18 O1 3.5321 7.1189 25.2281 O.2 1 0.0000 19 N4 3.4793 4.2270 25.7868 N.3 1 0.0000 20 S1 3.2182 4.5903 27.3769 S.o2 1 0.0000 21 O2 2.5574 5.8772 27.4771 O.2 1 0.0000 22 O3 4.4885 4.6453 28.0739 O.2 1 0.0000 23 C15 2.2036 3.3502 28.1041 C.ar 1 0.0000 24 S2 2.8076 1.8584 28.6207 S.2 1 0.0000 25 C16 1.2498 1.3011 29.0873 C.ar 1 0.0000 26 C17 0.2994 2.2929 28.8671 C.ar 1 0.0000 27 C18 0.8694 3.4766 28.3135 C.ar 1 0.0000 28 N5 -1.0173 2.1185 29.1595 N.ar 1 0.0000 29 C19 -1.3907 0.9380 29.6711 C.ar 1 0.0000 30 C20 -0.5028 -0.1069 29.9291 C.ar 1 0.0000 31 C21 0.8643 0.0560 29.6331 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.4543 7.8591 22.3009 H 1 0.0000 35 H4 4.9500 8.5730 23.8510 H 1 0.0000 36 H5 7.0667 5.3719 23.7590 H 1 0.0000 37 H6 6.0072 5.3223 22.3295 H 1 0.0000 38 H7 5.8597 3.4056 24.2890 H 1 0.0000 39 H8 4.4117 3.9421 23.4012 H 1 0.0000 40 H9 5.4332 4.8961 26.1177 H 1 0.0000 41 H10 2.6820 4.5373 25.2309 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_48 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -95.652516 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 4.7742 8.9938 23.5984 N.am 1 0.0000 14 C11 4.9709 10.2174 22.8850 C.3 1 0.0000 15 C12 4.0364 11.1573 23.6339 C.3 1 0.0000 16 C13 2.9486 10.2218 24.1471 C.3 1 0.0000 17 C14 3.7294 8.9698 24.5146 C.2 1 0.0000 18 O1 3.5544 8.1299 25.3708 O.2 1 0.0000 19 N4 2.2797 10.7851 25.3145 N.3 1 0.0000 20 S1 0.7236 11.1759 24.9215 S.o2 1 0.0000 21 O2 0.0024 11.5557 26.1208 O.2 1 0.0000 22 O3 0.0774 10.0292 24.3133 O.2 1 0.0000 23 C15 0.7242 12.5195 23.7854 C.ar 1 0.0000 24 S2 1.0622 12.3288 22.1403 S.2 1 0.0000 25 C16 0.9242 14.0151 21.8366 C.ar 1 0.0000 26 C17 0.5848 14.6874 23.0063 C.ar 1 0.0000 27 C18 0.4572 13.8067 24.1201 C.ar 1 0.0000 28 N5 0.4023 16.0345 23.0460 N.ar 1 0.0000 29 C19 0.5674 16.7193 21.9064 C.ar 1 0.0000 30 C20 0.9009 16.1239 20.6896 C.ar 1 0.0000 31 C21 1.0932 14.7301 20.6295 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.3016 7.0380 24.0352 H 1 0.0000 35 H4 5.5292 7.5308 22.3404 H 1 0.0000 36 H5 4.6818 10.1194 21.8389 H 1 0.0000 37 H6 6.0058 10.5528 22.9469 H 1 0.0000 38 H7 3.6203 11.9109 22.9650 H 1 0.0000 39 H8 4.5527 11.6479 24.4597 H 1 0.0000 40 H9 2.2123 10.0135 23.3716 H 1 0.0000 41 H10 2.2786 10.0983 26.0690 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_49 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -95.304790 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.5262 7.2973 22.0562 N.am 1 0.0000 14 C11 6.4495 6.3086 21.5927 C.3 1 0.0000 15 C12 6.1074 6.2469 20.1105 C.3 1 0.0000 16 C13 4.6317 6.6261 20.0835 C.3 1 0.0000 17 C14 4.5409 7.6956 21.1605 C.2 1 0.0000 18 O1 3.8301 8.6709 21.2738 O.2 1 0.0000 19 N4 4.2506 7.1593 18.7804 N.3 1 0.0000 20 S1 2.6487 6.8600 18.5108 S.o2 1 0.0000 21 O2 2.4048 5.4322 18.5802 O.2 1 0.0000 22 O3 2.2816 7.3482 17.1957 O.2 1 0.0000 23 C15 1.6838 7.6813 19.7315 C.ar 1 0.0000 24 S2 1.4763 9.3586 19.7603 S.2 1 0.0000 25 C16 0.5389 9.2964 21.1999 C.ar 1 0.0000 26 C17 0.3755 7.9770 21.6096 C.ar 1 0.0000 27 C18 1.0297 7.0547 20.7413 C.ar 1 0.0000 28 N5 -0.3358 7.6411 22.7190 N.ar 1 0.0000 29 C19 -0.8843 8.6341 23.4316 C.ar 1 0.0000 30 C20 -0.7749 9.9820 23.0884 C.ar 1 0.0000 31 C21 -0.0427 10.3484 21.9427 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 4.9923 8.7425 23.4420 H 1 0.0000 35 H4 5.2679 7.1137 24.1037 H 1 0.0000 36 H5 6.2823 5.3482 22.0796 H 1 0.0000 37 H6 7.4811 6.6220 21.7500 H 1 0.0000 38 H7 6.2601 5.2428 19.7147 H 1 0.0000 39 H8 6.7051 6.9586 19.5400 H 1 0.0000 40 H9 4.0023 5.7701 20.3241 H 1 0.0000 41 H10 4.4168 8.1659 18.7641 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1f0r_ligand_2_50 41 45 0 0 0 SMALL NO_CHARGES VDW energy = -95.204166 @ATOM 1 C1 7.7410 9.1240 22.8480 C.ar 1 0.0000 2 C2 7.0170 8.2060 23.6710 C.ar 1 0.0000 3 C3 7.7300 7.5870 24.8810 C.ar 1 0.0000 4 C4 9.0680 7.9360 25.1490 C.ar 1 0.0000 5 C5 9.7550 8.8810 24.2720 C.ar 1 0.0000 6 C6 9.0880 9.4590 23.1410 C.ar 1 0.0000 7 C7 11.1090 9.2260 24.5460 C.ar 1 0.0000 8 C8 11.7210 8.6290 25.6650 C.ar 1 0.0000 9 N1 11.0810 7.7380 26.4960 N.ar 1 0.0000 10 C9 9.7720 7.3880 26.2540 C.ar 1 0.0000 11 N2 9.0527 6.4624 27.0920 N.3 1 0.0000 12 C10 5.6150 7.8500 23.3790 C.3 1 0.0000 13 N3 5.2528 6.6770 24.1248 N.am 1 0.0000 14 C11 4.8528 6.7535 25.4956 C.3 1 0.0000 15 C12 4.8307 5.2822 25.8864 C.3 1 0.0000 16 C13 4.5049 4.5836 24.5719 C.3 1 0.0000 17 C14 5.2740 5.4102 23.5535 C.2 1 0.0000 18 O1 5.8020 5.1131 22.5036 O.2 1 0.0000 19 N4 4.9687 3.2007 24.5837 N.3 1 0.0000 20 S1 4.1606 2.3397 23.4286 S.o2 1 0.0000 21 O2 4.3731 2.9521 22.1314 O.2 1 0.0000 22 O3 2.7431 2.3360 23.7335 O.2 1 0.0000 23 C15 4.7591 0.6852 23.4028 C.ar 1 0.0000 24 S2 5.1372 -0.1748 24.8079 S.2 1 0.0000 25 C16 5.6666 -1.5475 23.9188 C.ar 1 0.0000 26 C17 5.5071 -1.3265 22.5545 C.ar 1 0.0000 27 C18 4.9665 -0.0376 22.2738 C.ar 1 0.0000 28 N5 5.8396 -2.2583 21.6215 N.ar 1 0.0000 29 C19 6.3437 -3.4215 22.0548 C.ar 1 0.0000 30 C20 6.5304 -3.7272 23.4032 C.ar 1 0.0000 31 C21 6.1912 -2.7746 24.3834 C.ar 1 0.0000 32 H1 8.0830 6.2288 26.8787 H 1 0.0000 33 H2 9.5133 6.0407 27.8985 H 1 0.0000 34 H3 5.5047 7.6507 22.3130 H 1 0.0000 35 H4 4.9630 8.6759 23.6629 H 1 0.0000 36 H5 3.8673 7.2069 25.5982 H 1 0.0000 37 H6 5.5745 7.3122 26.0907 H 1 0.0000 38 H7 4.0616 5.0870 26.6338 H 1 0.0000 39 H8 5.8007 4.9636 26.2694 H 1 0.0000 40 H9 3.4346 4.6062 24.3704 H 1 0.0000 41 H10 5.9699 3.1770 24.3884 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 4 10 ar 12 10 11 1 13 2 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 13 17 1 20 17 18 2 21 16 19 1 22 19 20 1 23 20 21 2 24 20 22 2 25 20 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 23 27 ar 31 26 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 25 31 ar 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 19 41 1 @MOLECULE 1fjs_ligand_1_1 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 133.218694 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.1607 5.6043 2.8798 C.3 1 0.0000 9 C7 0.3223 7.1964 4.7643 C.3 1 0.0000 10 C8 1.3679 8.2427 4.5705 C.2 1 0.0000 11 O1 1.0500 9.4218 4.5223 O.2 1 0.0000 12 O2 2.5416 7.9222 4.4621 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.0066 2.2375 3.2180 C.ar 1 0.0000 16 C10 6.3019 1.7818 2.9190 C.ar 1 0.0000 17 C11 6.7441 0.5457 3.4023 C.ar 1 0.0000 18 C12 5.9021 -0.2445 4.1882 C.ar 1 0.0000 19 C13 4.6144 0.2121 4.4918 C.ar 1 0.0000 20 C14 4.1642 1.4449 4.0158 C.ar 1 0.0000 21 C15 8.0790 0.0874 3.0846 C.2 1 0.0000 22 N3 8.2908 -0.9996 2.4240 N.2 1 0.0000 23 C16 9.6726 -1.1056 2.2809 C.3 1 0.0000 24 C17 10.2962 0.1207 2.9418 C.3 1 0.0000 25 N4 9.1940 0.7837 3.4679 N.pl3 1 0.0000 26 C18 9.1841 1.9817 4.2698 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5196 3.8518 7.9215 C.ar 1 0.0000 29 C20 2.2872 4.3218 9.2250 C.ar 1 0.0000 30 C21 1.1002 3.9959 9.8900 C.ar 1 0.0000 31 C22 0.1363 3.2035 9.2619 C.ar 1 0.0000 32 C23 0.3651 2.7409 7.9612 C.ar 1 0.0000 33 C24 1.5456 3.0619 7.2882 C.ar 1 0.0000 34 C25 -0.6545 1.9077 7.3028 C.3 1 0.0000 35 N5 -1.8885 2.6620 7.1797 N.3 1 0.0000 36 N6 -0.8924 0.7167 8.0966 N.3 1 0.0000 37 O5 3.1754 5.0593 9.8100 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.2573 4.7043 2.4276 H 1 0.0000 40 H2 -0.1936 6.4016 2.1381 H 1 0.0000 41 H3 -1.1692 5.3971 3.2366 H 1 0.0000 42 H4 0.2597 6.9352 5.8204 H 1 0.0000 43 H5 -0.6408 7.5776 4.4261 H 1 0.0000 44 H6 9.9371 -1.1328 1.2237 H 1 0.0000 45 H7 10.0302 -2.0126 2.7682 H 1 0.0000 46 H8 10.8131 0.7404 2.2111 H 1 0.0000 47 H9 10.9906 -0.1693 3.7298 H 1 0.0000 48 H10 8.1561 2.2426 4.5218 H 1 0.0000 49 H11 9.6395 2.7975 3.7098 H 1 0.0000 50 H12 9.7494 1.8095 5.1860 H 1 0.0000 51 H13 -0.3034 1.6206 6.3123 H 1 0.0000 52 H14 -2.2164 2.9299 8.1063 H 1 0.0000 53 H15 -2.5941 2.0837 6.7235 H 1 0.0000 54 H16 -1.2202 0.9859 9.0249 H 1 0.0000 55 H17 -0.0238 0.1877 8.1836 H 1 0.0000 56 H18 2.8016 5.2579 10.6822 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_2 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 147.617169 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.0374 5.7395 2.7594 C.3 1 0.0000 9 C7 0.1989 7.0611 4.8847 C.3 1 0.0000 10 C8 -0.7008 7.9832 4.1325 C.2 1 0.0000 11 O1 -0.3646 9.1425 3.9410 O.2 1 0.0000 12 O2 -1.7721 7.5801 3.7061 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8310 4.5073 1.8968 C.ar 1 0.0000 16 C10 5.0386 5.7936 2.4236 C.ar 1 0.0000 17 C11 5.2958 6.8723 1.5708 C.ar 1 0.0000 18 C12 5.3509 6.6788 0.1886 C.ar 1 0.0000 19 C13 5.1510 5.3967 -0.3359 C.ar 1 0.0000 20 C14 4.8953 4.3133 0.5066 C.ar 1 0.0000 21 C15 5.5048 8.1916 2.1262 C.2 1 0.0000 22 N3 6.1847 8.3805 3.2054 N.2 1 0.0000 23 C16 6.2018 9.7572 3.4193 C.3 1 0.0000 24 C17 5.4376 10.4080 2.2696 C.3 1 0.0000 25 N4 4.9916 9.3155 1.5358 N.pl3 1 0.0000 26 C18 4.1476 9.3219 0.3670 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5105 3.9197 7.9337 C.ar 1 0.0000 29 C20 1.7396 2.7881 7.6186 C.ar 1 0.0000 30 C21 0.5333 2.5497 8.2860 C.ar 1 0.0000 31 C22 0.0880 3.4330 9.2723 C.ar 1 0.0000 32 C23 0.8592 4.5565 9.5906 C.ar 1 0.0000 33 C24 2.0653 4.8026 8.9317 C.ar 1 0.0000 34 C25 0.3867 5.4835 10.6321 C.3 1 0.0000 35 N5 0.9386 6.8040 10.3897 N.3 1 0.0000 36 N6 0.8190 5.0098 11.9337 N.3 1 0.0000 37 O5 2.1494 1.9647 6.7082 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.4620 4.9287 2.2279 H 1 0.0000 40 H2 -0.0424 6.6331 2.1363 H 1 0.0000 41 H3 -1.0625 5.4481 2.9864 H 1 0.0000 42 H4 1.0504 7.6193 5.2730 H 1 0.0000 43 H5 -0.3498 6.6122 5.7121 H 1 0.0000 44 H6 7.2297 10.1196 3.4346 H 1 0.0000 45 H7 5.7190 9.9940 4.3674 H 1 0.0000 46 H8 6.0917 11.0401 1.6713 H 1 0.0000 47 H9 4.6000 10.9983 2.6401 H 1 0.0000 48 H10 3.9831 8.2980 0.0311 H 1 0.0000 49 H11 4.6300 9.8917 -0.4263 H 1 0.0000 50 H12 3.1900 9.7808 0.6136 H 1 0.0000 51 H13 -0.7012 5.5336 10.6060 H 1 0.0000 52 H14 1.9559 6.7565 10.4144 H 1 0.0000 53 H15 0.6106 7.4453 11.1119 H 1 0.0000 54 H16 1.8382 4.9618 11.9574 H 1 0.0000 55 H17 0.4315 4.0808 12.1026 H 1 0.0000 56 H18 1.4673 1.2770 6.6665 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_3 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 151.171945 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.1727 5.5921 2.8935 C.3 1 0.0000 9 C7 0.3343 7.2087 4.7507 C.3 1 0.0000 10 C8 1.3565 8.2645 4.4941 C.2 1 0.0000 11 O1 1.0157 9.3461 4.0384 O.2 1 0.0000 12 O2 2.5333 8.0499 4.7412 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3269 2.4735 3.3387 C.ar 1 0.0000 16 C10 6.7086 2.3968 3.0932 C.ar 1 0.0000 17 C11 7.4786 1.3986 3.6998 C.ar 1 0.0000 18 C12 6.8804 0.4716 4.5564 C.ar 1 0.0000 19 C13 5.5057 0.5519 4.8064 C.ar 1 0.0000 20 C14 4.7287 1.5452 4.2074 C.ar 1 0.0000 21 C15 8.8994 1.3294 3.4361 C.2 1 0.0000 22 N3 9.5581 2.3326 2.9647 N.2 1 0.0000 23 C16 10.8848 1.9176 2.8696 C.3 1 0.0000 24 C17 10.9542 0.4850 3.3913 C.3 1 0.0000 25 N4 9.6252 0.1928 3.6732 N.pl3 1 0.0000 26 C18 9.0743 -1.0581 4.1318 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5676 3.6530 7.8798 C.ar 1 0.0000 29 C20 2.3211 3.9089 9.2392 C.ar 1 0.0000 30 C21 1.1839 3.3812 9.8602 C.ar 1 0.0000 31 C22 0.2839 2.5988 9.1329 C.ar 1 0.0000 32 C23 0.5262 2.3494 7.7773 C.ar 1 0.0000 33 C24 1.6571 2.8728 7.1477 C.ar 1 0.0000 34 C25 -0.4263 1.5258 7.0145 C.3 1 0.0000 35 N5 -1.7270 2.1700 7.0112 N.3 1 0.0000 36 N6 -0.5361 0.2169 7.6311 N.3 1 0.0000 37 O5 3.1499 4.6363 9.9166 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.2374 4.6840 2.4503 H 1 0.0000 40 H2 -0.2092 6.3789 2.1408 H 1 0.0000 41 H3 -1.1787 5.3942 3.2625 H 1 0.0000 42 H4 0.3153 6.9707 5.8139 H 1 0.0000 43 H5 -0.6463 7.5688 4.4409 H 1 0.0000 44 H6 11.5220 2.5641 3.4731 H 1 0.0000 45 H7 11.2132 1.9512 1.8309 H 1 0.0000 46 H8 11.5670 0.4232 4.2890 H 1 0.0000 47 H9 11.3504 -0.1895 2.6328 H 1 0.0000 48 H10 7.9963 -0.9566 4.2577 H 1 0.0000 49 H11 9.5279 -1.3272 5.0848 H 1 0.0000 50 H12 9.2818 -1.8367 3.3975 H 1 0.0000 51 H13 -0.0717 1.4169 5.9903 H 1 0.0000 52 H14 -2.0581 2.2713 7.9693 H 1 0.0000 53 H15 -2.3860 1.5985 6.4825 H 1 0.0000 54 H16 -0.8671 0.3193 8.5911 H 1 0.0000 55 H17 0.3793 -0.2346 7.6341 H 1 0.0000 56 H18 2.7784 4.6726 10.8114 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_4 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 153.882008 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.6978 6.9119 2.8534 C.3 1 0.0000 9 C7 -0.5365 5.8879 4.7892 C.3 1 0.0000 10 C8 -0.9602 4.4578 4.8207 C.2 1 0.0000 11 O1 -0.4582 3.6554 4.0475 O.2 1 0.0000 12 O2 -1.8066 4.0879 5.6198 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7733 4.4913 1.8613 C.ar 1 0.0000 16 C10 4.7349 4.2737 0.4734 C.ar 1 0.0000 17 C11 4.9560 5.3330 -0.4133 C.ar 1 0.0000 18 C12 5.2142 6.6163 0.0742 C.ar 1 0.0000 19 C13 5.2457 6.8347 1.4562 C.ar 1 0.0000 20 C14 5.0248 5.7847 2.3494 C.ar 1 0.0000 21 C15 4.9165 5.0944 -1.8396 C.2 1 0.0000 22 N3 4.0095 4.3585 -2.3860 N.2 1 0.0000 23 C16 4.2641 4.3790 -3.7557 C.3 1 0.0000 24 C17 5.4742 5.2810 -3.9824 C.3 1 0.0000 25 N4 5.8413 5.6381 -2.6906 N.pl3 1 0.0000 26 C18 6.9740 6.4308 -2.2817 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.5808 3.1109 7.2481 C.ar 1 0.0000 29 C20 5.6640 3.0797 8.1423 C.ar 1 0.0000 30 C21 6.5728 2.0166 8.1108 C.ar 1 0.0000 31 C22 6.4084 0.9769 7.1925 C.ar 1 0.0000 32 C23 5.3257 1.0048 6.3063 C.ar 1 0.0000 33 C24 4.4121 2.0603 6.3306 C.ar 1 0.0000 34 C25 5.1554 -0.0941 5.3415 C.3 1 0.0000 35 N5 5.1372 -1.3605 6.0505 N.3 1 0.0000 36 N6 6.2572 -0.0839 4.3973 N.3 1 0.0000 37 O5 5.8189 4.0386 8.9976 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.6820 6.8745 2.3850 H 1 0.0000 40 H2 0.4924 7.9288 3.1857 H 1 0.0000 41 H3 -0.0595 6.6042 2.1330 H 1 0.0000 42 H4 -1.3272 6.4925 4.3458 H 1 0.0000 43 H5 -0.3414 6.2319 5.8045 H 1 0.0000 44 H6 3.4003 4.7749 -4.2898 H 1 0.0000 45 H7 4.4801 3.3713 -4.1106 H 1 0.0000 46 H8 5.2059 6.1580 -4.5691 H 1 0.0000 47 H9 6.2778 4.7407 -4.4818 H 1 0.0000 48 H10 6.9780 6.5269 -1.1959 H 1 0.0000 49 H11 6.9077 7.4195 -2.7340 H 1 0.0000 50 H12 7.8937 5.9435 -2.6059 H 1 0.0000 51 H13 4.2160 0.0365 4.8058 H 1 0.0000 52 H14 6.0161 -1.4821 6.5510 H 1 0.0000 53 H15 5.0192 -2.1210 5.3810 H 1 0.0000 54 H16 7.1374 -0.2050 4.8996 H 1 0.0000 55 H17 6.2699 0.8075 3.9003 H 1 0.0000 56 H18 6.6167 3.8038 9.4960 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_5 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 154.319154 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5030 7.3614 4.5124 C.3 1 0.0000 9 C7 -0.3405 5.4395 3.1289 C.3 1 0.0000 10 C8 -1.1332 4.4334 3.8937 C.2 1 0.0000 11 O1 -2.3525 4.5109 3.9223 O.2 1 0.0000 12 O2 -0.5649 3.5311 4.4893 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3758 2.5216 3.3508 C.ar 1 0.0000 16 C10 4.8432 1.6384 4.3054 C.ar 1 0.0000 17 C11 5.6687 0.7042 4.9402 C.ar 1 0.0000 18 C12 7.0287 0.6402 4.6282 C.ar 1 0.0000 19 C13 7.5579 1.5150 3.6725 C.ar 1 0.0000 20 C14 6.7424 2.4498 3.0321 C.ar 1 0.0000 21 C15 5.1080 -0.1971 5.9232 C.2 1 0.0000 22 N3 5.8497 -0.9144 6.6966 N.2 1 0.0000 23 C16 4.9801 -1.6256 7.5207 C.3 1 0.0000 24 C17 3.5585 -1.2100 7.1523 C.3 1 0.0000 25 N4 3.7560 -0.3389 6.0878 N.pl3 1 0.0000 26 C18 2.7535 0.3143 5.2835 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.9966 4.5949 7.3461 C.ar 1 0.0000 29 C20 5.7570 4.3543 8.5028 C.ar 1 0.0000 30 C21 7.0790 4.8051 8.5830 C.ar 1 0.0000 31 C22 7.6535 5.4951 7.5128 C.ar 1 0.0000 32 C23 6.8980 5.7291 6.3583 C.ar 1 0.0000 33 C24 5.5785 5.2818 6.2675 C.ar 1 0.0000 34 C25 7.5084 6.4550 5.2324 C.3 1 0.0000 35 N5 8.8576 5.9651 5.0166 N.3 1 0.0000 36 N6 7.5515 7.8730 5.5374 N.3 1 0.0000 37 O5 5.2307 3.7123 9.4957 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3577 7.6195 5.1386 H 1 0.0000 40 H2 -0.4094 7.4098 5.1058 H 1 0.0000 41 H3 0.4352 8.0640 3.6824 H 1 0.0000 42 H4 0.1419 4.9547 2.2804 H 1 0.0000 43 H5 -1.0020 6.2273 2.7699 H 1 0.0000 44 H6 5.1779 -1.3871 8.5658 H 1 0.0000 45 H7 5.1071 -2.6964 7.3622 H 1 0.0000 46 H8 3.0685 -0.7064 7.9838 H 1 0.0000 47 H9 2.9649 -2.0714 6.8474 H 1 0.0000 48 H10 3.2387 0.9332 4.5287 H 1 0.0000 49 H11 2.1284 0.9398 5.9195 H 1 0.0000 50 H12 2.1354 -0.4379 4.7930 H 1 0.0000 51 H13 6.9149 6.2941 4.3332 H 1 0.0000 52 H14 9.4122 6.1161 5.8577 H 1 0.0000 53 H15 9.2795 6.4688 4.2364 H 1 0.0000 54 H16 8.1066 8.0233 6.3805 H 1 0.0000 55 H17 6.6024 8.2162 5.6902 H 1 0.0000 56 H18 5.9304 3.6688 10.1654 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_6 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 154.889259 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0086 6.8230 5.0026 C.3 1 0.0000 9 C7 0.1544 5.9788 2.6392 C.3 1 0.0000 10 C8 -0.5588 4.6877 2.4156 C.2 1 0.0000 11 O1 -1.4954 4.6354 1.6323 O.2 1 0.0000 12 O2 -0.2059 3.6824 3.0130 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8546 2.1653 3.1400 C.ar 1 0.0000 16 C10 6.1687 1.6736 3.0602 C.ar 1 0.0000 17 C11 6.4582 0.3655 3.4627 C.ar 1 0.0000 18 C12 5.4435 -0.4617 3.9497 C.ar 1 0.0000 19 C13 4.1359 0.0300 4.0357 C.ar 1 0.0000 20 C14 3.8369 1.3344 3.6381 C.ar 1 0.0000 21 C15 7.8148 -0.1290 3.3726 C.2 1 0.0000 22 N3 8.2862 -0.9917 4.2070 N.2 1 0.0000 23 C16 9.5927 -1.2537 3.8001 C.3 1 0.0000 24 C17 9.8551 -0.4269 2.5443 C.3 1 0.0000 25 N4 8.6754 0.2920 2.3942 N.pl3 1 0.0000 26 C18 8.3744 1.2988 1.4072 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 3.7567 5.4281 7.8067 C.ar 1 0.0000 29 C20 3.3565 5.6568 9.1339 C.ar 1 0.0000 30 C21 3.4120 6.9461 9.6740 C.ar 1 0.0000 31 C22 3.8683 8.0149 8.8989 C.ar 1 0.0000 32 C23 4.2730 7.7859 7.5790 C.ar 1 0.0000 33 C24 4.2232 6.5026 7.0311 C.ar 1 0.0000 34 C25 4.7550 8.9151 6.7666 C.3 1 0.0000 35 N5 5.8937 9.5309 7.4233 N.3 1 0.0000 36 N6 3.6936 9.8934 6.6201 N.3 1 0.0000 37 O5 2.9364 4.6694 9.8575 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.5371 6.7254 5.9514 H 1 0.0000 40 H2 -1.0188 6.4809 5.1225 H 1 0.0000 41 H3 0.0107 7.8671 4.6910 H 1 0.0000 42 H4 0.9802 6.0658 1.9336 H 1 0.0000 43 H5 -0.5382 6.8070 2.4926 H 1 0.0000 44 H6 9.7084 -2.3145 3.5774 H 1 0.0000 45 H7 10.2928 -0.9690 4.5854 H 1 0.0000 46 H8 10.0348 -1.0676 1.6827 H 1 0.0000 47 H9 10.7045 0.2408 2.6851 H 1 0.0000 48 H10 7.3613 1.6698 1.5628 H 1 0.0000 49 H11 8.4540 0.8660 0.4108 H 1 0.0000 50 H12 9.0811 2.1234 1.5030 H 1 0.0000 51 H13 5.0540 8.5526 5.7839 H 1 0.0000 52 H14 5.6133 9.8697 8.3421 H 1 0.0000 53 H15 6.2267 10.3130 6.8595 H 1 0.0000 54 H16 3.4127 10.2319 7.5411 H 1 0.0000 55 H17 2.8929 9.4591 6.1595 H 1 0.0000 56 H18 2.7215 5.0622 10.7174 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_7 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 156.826949 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.5074 5.9560 4.8387 C.3 1 0.0000 9 C7 0.6704 6.8463 2.8041 C.3 1 0.0000 10 C8 0.0542 6.0920 1.6742 C.2 1 0.0000 11 O1 -0.6224 5.0996 1.8999 O.2 1 0.0000 12 O2 0.2236 6.4665 0.5240 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.4695 4.3528 1.7022 C.ar 1 0.0000 16 C10 4.2063 3.9116 0.3941 C.ar 1 0.0000 17 C11 4.1184 4.8314 -0.6564 C.ar 1 0.0000 18 C12 4.2891 6.1961 -0.4128 C.ar 1 0.0000 19 C13 4.5444 6.6364 0.8910 C.ar 1 0.0000 20 C14 4.6324 5.7269 1.9465 C.ar 1 0.0000 21 C15 3.8499 4.3633 -1.9987 C.2 1 0.0000 22 N3 4.2761 3.2233 -2.4246 N.2 1 0.0000 23 C16 3.8090 3.0960 -3.7311 C.3 1 0.0000 24 C17 2.9879 4.3432 -4.0466 C.3 1 0.0000 25 N4 3.1267 5.1060 -2.8934 N.pl3 1 0.0000 26 C18 2.6191 6.4325 -2.6456 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.9359 4.7408 7.3837 C.ar 1 0.0000 29 C20 5.8440 4.2846 8.3540 C.ar 1 0.0000 30 C21 7.1033 4.8817 8.4758 C.ar 1 0.0000 31 C22 7.4683 5.9334 7.6320 C.ar 1 0.0000 32 C23 6.5662 6.3833 6.6614 C.ar 1 0.0000 33 C24 5.3076 5.7931 6.5304 C.ar 1 0.0000 34 C25 6.9560 7.4908 5.7732 C.3 1 0.0000 35 N5 8.1865 7.1469 5.0842 N.3 1 0.0000 36 N6 7.1616 8.6925 6.5600 N.3 1 0.0000 37 O5 5.5122 3.3081 9.1358 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3190 5.2865 5.6787 H 1 0.0000 40 H2 -1.3500 5.5817 4.2582 H 1 0.0000 41 H3 -0.7374 6.9531 5.2131 H 1 0.0000 42 H4 1.6951 7.1140 2.5477 H 1 0.0000 43 H5 0.0946 7.7516 2.9940 H 1 0.0000 44 H6 3.1837 2.2075 -3.8187 H 1 0.0000 45 H7 4.6484 3.0191 -4.4221 H 1 0.0000 46 H8 1.9440 4.0913 -4.2254 H 1 0.0000 47 H9 3.3894 4.8680 -4.9130 H 1 0.0000 48 H10 2.9014 6.7485 -1.6413 H 1 0.0000 49 H11 1.5335 6.4284 -2.7339 H 1 0.0000 50 H12 3.0407 7.1242 -3.3752 H 1 0.0000 51 H13 6.1666 7.6646 5.0430 H 1 0.0000 52 H14 8.9243 6.9847 5.7676 H 1 0.0000 53 H15 8.4555 7.9149 4.4692 H 1 0.0000 54 H16 7.9004 8.5290 7.2449 H 1 0.0000 55 H17 6.2962 8.9327 7.0451 H 1 0.0000 56 H18 6.2824 3.1727 9.7088 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_8 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 157.158157 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.2543 5.5135 2.9970 C.3 1 0.0000 9 C7 0.4159 7.2875 4.6472 C.3 1 0.0000 10 C8 -0.7975 7.9163 4.0492 C.2 1 0.0000 11 O1 -1.7235 8.2612 4.7684 O.2 1 0.0000 12 O2 -0.8654 8.0888 2.8419 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1134 4.5377 2.0961 C.ar 1 0.0000 16 C10 5.3183 4.5170 0.7059 C.ar 1 0.0000 17 C11 5.8843 5.6212 0.0597 C.ar 1 0.0000 18 C12 6.2479 6.7543 0.7912 C.ar 1 0.0000 19 C13 6.0376 6.7778 2.1746 C.ar 1 0.0000 20 C14 5.4720 5.6818 2.8287 C.ar 1 0.0000 21 C15 6.0924 5.5855 -1.3715 C.2 1 0.0000 22 N3 7.0172 6.2761 -1.9465 N.2 1 0.0000 23 C16 6.9421 5.9735 -3.3045 C.3 1 0.0000 24 C17 5.8262 4.9477 -3.4833 C.3 1 0.0000 25 N4 5.3179 4.8148 -2.1968 N.pl3 1 0.0000 26 C18 4.1907 4.0238 -1.7700 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0632 4.2840 7.2833 C.ar 1 0.0000 29 C20 5.6979 5.2382 6.4703 C.ar 1 0.0000 30 C21 7.0922 5.3529 6.4764 C.ar 1 0.0000 31 C22 7.8632 4.5220 7.2927 C.ar 1 0.0000 32 C23 7.2305 3.5762 8.1072 C.ar 1 0.0000 33 C24 5.8396 3.4548 8.1098 C.ar 1 0.0000 34 C25 8.0473 2.7040 8.9672 C.3 1 0.0000 35 N5 7.2912 1.5111 9.3021 N.3 1 0.0000 36 N6 8.3957 3.4136 10.1840 N.3 1 0.0000 37 O5 4.9879 6.0129 5.7149 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.1020 4.5534 2.6220 H 1 0.0000 40 H2 -0.3199 6.2233 2.1731 H 1 0.0000 41 H3 -1.2385 5.3854 3.4467 H 1 0.0000 42 H4 1.2734 7.9453 4.5078 H 1 0.0000 43 H5 0.2531 7.1227 5.7119 H 1 0.0000 44 H6 7.8891 5.5557 -3.6464 H 1 0.0000 45 H7 6.7147 6.8734 -3.8757 H 1 0.0000 46 H8 6.2185 4.0002 -3.8485 H 1 0.0000 47 H9 5.0629 5.3144 -4.1690 H 1 0.0000 48 H10 4.0530 4.1367 -0.6946 H 1 0.0000 49 H11 4.3723 2.9758 -2.0053 H 1 0.0000 50 H12 3.2932 4.3625 -2.2880 H 1 0.0000 51 H13 8.9564 2.4217 8.4376 H 1 0.0000 52 H14 6.4413 1.7758 9.7975 H 1 0.0000 53 H15 7.8581 0.9077 9.8979 H 1 0.0000 54 H16 7.5438 3.6790 10.6794 H 1 0.0000 55 H17 8.9262 4.2529 9.9473 H 1 0.0000 56 H18 5.6314 6.5750 5.2568 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_9 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 157.568451 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.3581 7.2330 4.7209 C.3 1 0.0000 9 C7 -0.1955 5.5682 2.9205 C.3 1 0.0000 10 C8 -0.8770 4.3050 3.3268 C.2 1 0.0000 11 O1 -2.0966 4.2321 3.2956 O.2 1 0.0000 12 O2 -0.2173 3.3427 3.6885 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.8280 3.3314 3.2717 C.ar 1 0.0000 16 C10 6.2685 4.2381 4.2509 C.ar 1 0.0000 17 C11 7.5550 4.1255 4.7889 C.ar 1 0.0000 18 C12 8.4110 3.1091 4.3588 C.ar 1 0.0000 19 C13 7.9702 2.2019 3.3887 C.ar 1 0.0000 20 C14 6.6877 2.3045 2.8466 C.ar 1 0.0000 21 C15 7.9968 5.0675 5.7942 C.2 1 0.0000 22 N3 7.1707 5.8198 6.4379 N.2 1 0.0000 23 C16 7.9372 6.5640 7.3322 C.3 1 0.0000 24 C17 9.3901 6.1289 7.1614 C.3 1 0.0000 25 N4 9.3190 5.2127 6.1191 N.pl3 1 0.0000 26 C18 10.4082 4.5223 5.4745 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.6257 3.5061 7.8428 C.ar 1 0.0000 29 C20 2.3931 3.6033 9.2250 C.ar 1 0.0000 30 C21 1.3159 2.9267 9.8072 C.ar 1 0.0000 31 C22 0.4621 2.1520 9.0184 C.ar 1 0.0000 32 C23 0.6901 2.0604 7.6407 C.ar 1 0.0000 33 C24 1.7613 2.7332 7.0496 C.ar 1 0.0000 34 C25 -0.2135 1.2443 6.8133 C.3 1 0.0000 35 N5 -1.5754 1.7212 6.9711 N.3 1 0.0000 36 N6 -0.1346 -0.1422 7.2338 N.3 1 0.0000 37 O5 3.1790 4.3227 9.9597 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.1173 7.4061 5.4844 H 1 0.0000 40 H2 -0.6172 7.1310 5.1954 H 1 0.0000 41 H3 0.3402 8.0744 4.0288 H 1 0.0000 42 H4 0.3995 5.3895 2.0252 H 1 0.0000 43 H5 -0.9422 6.3343 2.7141 H 1 0.0000 44 H6 7.6095 6.3720 8.3540 H 1 0.0000 45 H7 7.8395 7.6273 7.1132 H 1 0.0000 46 H8 9.7692 5.6609 8.0683 H 1 0.0000 47 H9 10.0239 6.9746 6.8958 H 1 0.0000 48 H10 10.0153 3.8723 4.6925 H 1 0.0000 49 H11 10.9446 3.9235 6.2095 H 1 0.0000 50 H12 11.0884 5.2507 5.0326 H 1 0.0000 51 H13 0.0812 1.3247 5.7677 H 1 0.0000 52 H14 -1.8504 1.6455 7.9490 H 1 0.0000 53 H15 -2.2004 1.1550 6.3974 H 1 0.0000 54 H16 -0.4095 -0.2171 8.2138 H 1 0.0000 55 H17 0.8236 -0.4762 7.1237 H 1 0.0000 56 H18 2.8276 4.2391 10.8594 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_10 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 160.583183 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.1165 6.6466 5.0377 C.3 1 0.0000 9 C7 0.2795 6.1553 2.6043 C.3 1 0.0000 10 C8 1.1321 7.1896 1.9494 C.2 1 0.0000 11 O1 1.5190 8.1562 2.5893 O.2 1 0.0000 12 O2 1.4457 7.0700 0.7749 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9878 2.2273 3.2090 C.ar 1 0.0000 16 C10 6.0560 1.5552 2.5908 C.ar 1 0.0000 17 C11 6.4759 0.3088 3.0676 C.ar 1 0.0000 18 C12 5.8380 -0.2765 4.1637 C.ar 1 0.0000 19 C13 4.7786 0.3957 4.7838 C.ar 1 0.0000 20 C14 4.3530 1.6406 4.3169 C.ar 1 0.0000 21 C15 7.5750 -0.3735 2.4201 C.2 1 0.0000 22 N3 7.6659 -0.4614 1.1368 N.2 1 0.0000 23 C16 8.8494 -1.1490 0.8762 C.3 1 0.0000 24 C17 9.5058 -1.4549 2.2196 C.3 1 0.0000 25 N4 8.5822 -0.9648 3.1349 N.pl3 1 0.0000 26 C18 8.6379 -1.0427 4.5734 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0683 4.1925 7.2688 C.ar 1 0.0000 29 C20 5.7508 5.3822 6.9636 C.ar 1 0.0000 30 C21 7.1495 5.4084 6.9514 C.ar 1 0.0000 31 C22 7.8777 4.2532 7.2454 C.ar 1 0.0000 32 C23 7.1979 3.0700 7.5556 C.ar 1 0.0000 33 C24 5.8023 3.0337 7.5722 C.ar 1 0.0000 34 C25 7.9698 1.8556 7.8666 C.3 1 0.0000 35 N5 7.2643 0.6923 7.3607 N.3 1 0.0000 36 N6 8.1284 1.7380 9.3041 N.3 1 0.0000 37 O5 5.0808 6.4561 6.6941 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.3296 6.4326 6.0095 H 1 0.0000 40 H2 -1.1328 6.2552 5.0107 H 1 0.0000 41 H3 -0.1368 7.7240 4.8763 H 1 0.0000 42 H4 -0.7660 6.4582 2.5515 H 1 0.0000 43 H5 0.4081 5.2014 2.0938 H 1 0.0000 44 H6 9.5132 -0.5324 0.2701 H 1 0.0000 45 H7 8.6333 -2.0776 0.3481 H 1 0.0000 46 H8 10.4613 -0.9421 2.3156 H 1 0.0000 47 H9 9.6531 -2.5267 2.3488 H 1 0.0000 48 H10 7.7572 -0.5611 4.9985 H 1 0.0000 49 H11 9.5354 -0.5390 4.9301 H 1 0.0000 50 H12 8.6621 -2.0889 4.8793 H 1 0.0000 51 H13 8.9503 1.9193 7.3964 H 1 0.0000 52 H14 6.3475 0.6332 7.8010 H 1 0.0000 53 H15 7.8000 -0.1484 7.5767 H 1 0.0000 54 H16 7.2096 1.6796 9.7446 H 1 0.0000 55 H17 8.6234 2.5571 9.6590 H 1 0.0000 56 H18 5.7521 7.1333 6.5190 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_11 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 161.746820 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.1243 5.6425 2.8405 C.3 1 0.0000 9 C7 0.2859 7.1582 4.8036 C.3 1 0.0000 10 C8 1.3344 8.2146 4.7029 C.2 1 0.0000 11 O1 1.0404 9.3299 4.2988 O.2 1 0.0000 12 O2 2.4860 7.9665 5.0260 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.8642 3.5651 3.1770 C.ar 1 0.0000 16 C10 6.3373 4.7929 3.6709 C.ar 1 0.0000 17 C11 7.6598 4.9139 4.1107 C.ar 1 0.0000 18 C12 8.5200 3.8144 4.0648 C.ar 1 0.0000 19 C13 8.0472 2.5898 3.5794 C.ar 1 0.0000 20 C14 6.7288 2.4581 3.1397 C.ar 1 0.0000 21 C15 8.1347 6.1844 4.6140 C.2 1 0.0000 22 N3 7.4981 7.2858 4.4029 N.2 1 0.0000 23 C16 8.2217 8.2844 5.0514 C.3 1 0.0000 24 C17 9.4120 7.6165 5.7343 C.3 1 0.0000 25 N4 9.2883 6.2885 5.3442 N.pl3 1 0.0000 26 C18 10.1833 5.1960 5.6341 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5131 3.8970 7.9297 C.ar 1 0.0000 29 C20 1.5900 2.9841 7.3927 C.ar 1 0.0000 30 C21 0.3872 2.7247 8.0586 C.ar 1 0.0000 31 C22 0.0966 3.3690 9.2635 C.ar 1 0.0000 32 C23 1.0191 4.2734 9.8015 C.ar 1 0.0000 33 C24 2.2230 4.5379 9.1458 C.ar 1 0.0000 34 C25 0.7092 4.9486 11.0725 C.3 1 0.0000 35 N5 1.4389 6.2013 11.1442 N.3 1 0.0000 36 N6 1.0999 4.0970 12.1805 N.3 1 0.0000 37 O5 1.8560 2.3817 6.2785 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.3177 4.7677 2.3624 H 1 0.0000 40 H2 -0.1473 6.4703 2.1326 H 1 0.0000 41 H3 -1.1394 5.4082 3.1598 H 1 0.0000 42 H4 0.1805 6.8474 5.8427 H 1 0.0000 43 H5 -0.6638 7.5529 4.4438 H 1 0.0000 44 H6 7.5946 8.7763 5.7951 H 1 0.0000 45 H7 8.5731 9.0205 4.3284 H 1 0.0000 46 H8 9.3491 7.7135 6.8168 H 1 0.0000 47 H9 10.3530 8.0405 5.3848 H 1 0.0000 48 H10 9.7995 4.2813 5.1821 H 1 0.0000 49 H11 10.2588 5.0646 6.7128 H 1 0.0000 50 H12 11.1693 5.4166 5.2247 H 1 0.0000 51 H13 -0.3605 5.1471 11.1258 H 1 0.0000 52 H14 2.4391 6.0149 11.0946 H 1 0.0000 53 H15 1.2234 6.6681 12.0252 H 1 0.0000 54 H16 2.1019 3.9101 12.1296 H 1 0.0000 55 H17 0.5872 3.2159 12.1284 H 1 0.0000 56 H18 1.0886 1.8133 6.1113 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_12 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 161.810933 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5758 6.6524 2.6941 C.3 1 0.0000 9 C7 -0.4145 6.1474 4.9489 C.3 1 0.0000 10 C8 -0.1123 7.2607 5.8948 C.2 1 0.0000 11 O1 -0.5973 7.2571 7.0166 O.2 1 0.0000 12 O2 0.6212 8.1745 5.5500 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8163 2.1507 3.1184 C.ar 1 0.0000 16 C10 3.9840 1.5162 4.0563 C.ar 1 0.0000 17 C11 4.2449 0.2008 4.4550 C.ar 1 0.0000 18 C12 5.3334 -0.4932 3.9218 C.ar 1 0.0000 19 C13 6.1584 0.1361 2.9826 C.ar 1 0.0000 20 C14 5.9058 1.4478 2.5769 C.ar 1 0.0000 21 C15 3.3818 -0.4395 5.4235 C.2 1 0.0000 22 N3 3.8449 -1.1986 6.3574 N.2 1 0.0000 23 C16 2.7447 -1.6086 7.1076 C.3 1 0.0000 24 C17 1.5075 -0.9518 6.5016 C.3 1 0.0000 25 N4 2.0226 -0.2746 5.4029 N.pl3 1 0.0000 26 C18 1.2967 0.4731 4.4066 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0687 4.1695 7.2654 C.ar 1 0.0000 29 C20 5.7840 3.6762 8.3695 C.ar 1 0.0000 30 C21 7.1828 3.6953 8.3679 C.ar 1 0.0000 31 C22 7.8786 4.2022 7.2678 C.ar 1 0.0000 32 C23 7.1661 4.6876 6.1655 C.ar 1 0.0000 33 C24 5.7700 4.6714 6.1563 C.ar 1 0.0000 34 C25 7.9038 5.2190 5.0076 C.3 1 0.0000 35 N5 8.7660 4.1836 4.4678 N.3 1 0.0000 36 N6 8.7099 6.3508 5.4256 N.3 1 0.0000 37 O5 5.1442 3.2021 9.3897 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.4795 6.4439 2.1205 H 1 0.0000 40 H2 0.4684 7.7287 2.8239 H 1 0.0000 41 H3 -0.2909 6.2616 2.1618 H 1 0.0000 42 H4 -0.5232 5.2165 5.5047 H 1 0.0000 43 H5 -1.3403 6.3636 4.4166 H 1 0.0000 44 H6 2.8622 -1.2939 8.1446 H 1 0.0000 45 H7 2.6476 -2.6934 7.0661 H 1 0.0000 46 H8 1.0451 -0.2614 7.2048 H 1 0.0000 47 H9 0.7781 -1.7001 6.1927 H 1 0.0000 48 H10 1.9960 0.8823 3.6774 H 1 0.0000 49 H11 0.7545 1.2868 4.8867 H 1 0.0000 50 H12 0.5905 -0.1862 3.9015 H 1 0.0000 51 H13 7.1966 5.5386 4.2432 H 1 0.0000 52 H14 9.4272 3.8854 5.1831 H 1 0.0000 53 H15 9.2766 4.5530 3.6658 H 1 0.0000 54 H16 9.3716 6.0514 6.1427 H 1 0.0000 55 H17 8.1028 7.0777 5.8062 H 1 0.0000 56 H18 5.8342 2.9276 10.0131 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_13 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 162.362439 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5470 6.5978 2.6712 C.3 1 0.0000 9 C7 -0.3857 6.2020 4.9718 C.3 1 0.0000 10 C8 -1.5397 6.8941 4.3278 C.2 1 0.0000 11 O1 -2.5861 6.2909 4.1407 O.2 1 0.0000 12 O2 -1.4406 8.0635 3.9894 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.3823 2.0874 2.8208 C.ar 1 0.0000 16 C10 5.0494 1.2229 1.9362 C.ar 1 0.0000 17 C11 4.8523 -0.1597 2.0179 C.ar 1 0.0000 18 C12 3.9926 -0.6921 2.9815 C.ar 1 0.0000 19 C13 3.3335 0.1682 3.8671 C.ar 1 0.0000 20 C14 3.5246 1.5492 3.7949 C.ar 1 0.0000 21 C15 5.5430 -1.0381 1.0991 C.2 1 0.0000 22 N3 5.6324 -0.7780 -0.1607 N.2 1 0.0000 23 C16 6.3811 -1.8115 -0.7198 C.3 1 0.0000 24 C17 6.7742 -2.7559 0.4129 C.3 1 0.0000 25 N4 6.1418 -2.1966 1.5167 N.pl3 1 0.0000 26 C18 6.1011 -2.7078 2.8641 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 3.5125 5.3888 7.8683 C.ar 1 0.0000 29 C20 3.2948 5.4769 9.2535 C.ar 1 0.0000 30 C21 3.1010 6.7236 9.8580 C.ar 1 0.0000 31 C22 3.1255 7.8899 9.0896 C.ar 1 0.0000 32 C23 3.3488 7.8025 7.7109 C.ar 1 0.0000 33 C24 3.5451 6.5634 7.0982 C.ar 1 0.0000 34 C25 3.3757 9.0346 6.9056 C.3 1 0.0000 35 N5 4.5104 9.8473 7.3041 N.3 1 0.0000 36 N6 2.1486 9.7789 7.1190 N.3 1 0.0000 37 O5 3.2748 4.3997 9.9705 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.4318 6.3534 2.0824 H 1 0.0000 40 H2 0.4562 7.6800 2.7578 H 1 0.0000 41 H3 -0.3388 6.1962 2.1801 H 1 0.0000 42 H4 -0.0134 6.8067 5.7983 H 1 0.0000 43 H5 -0.7074 5.2311 5.3474 H 1 0.0000 44 H6 7.2755 -1.4092 -1.1954 H 1 0.0000 45 H7 5.7855 -2.3463 -1.4596 H 1 0.0000 46 H8 7.8540 -2.7767 0.5500 H 1 0.0000 47 H9 6.4115 -3.7660 0.2248 H 1 0.0000 48 H10 5.5215 -2.0316 3.4926 H 1 0.0000 49 H11 7.1153 -2.7866 3.2536 H 1 0.0000 50 H12 5.6340 -3.6929 2.8643 H 1 0.0000 51 H13 3.4658 8.7762 5.8512 H 1 0.0000 52 H14 4.4254 10.0887 8.2901 H 1 0.0000 53 H15 4.5279 10.7006 6.7455 H 1 0.0000 54 H16 2.0637 10.0198 8.1072 H 1 0.0000 55 H17 1.3512 9.2061 6.8397 H 1 0.0000 56 H18 3.1120 4.7043 10.8764 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_14 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 163.469621 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5758 6.6524 2.6941 C.3 1 0.0000 9 C7 -0.4145 6.1474 4.9489 C.3 1 0.0000 10 C8 -1.0865 4.8267 5.1204 C.2 1 0.0000 11 O1 -2.2635 4.6968 4.8178 O.2 1 0.0000 12 O2 -0.4610 3.8745 5.5609 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.8458 3.4169 3.2405 C.ar 1 0.0000 16 C10 6.2445 4.3444 4.2181 C.ar 1 0.0000 17 C11 7.5484 4.3192 4.7244 C.ar 1 0.0000 18 C12 8.4638 3.3700 4.2639 C.ar 1 0.0000 19 C13 8.0649 2.4418 3.2953 C.ar 1 0.0000 20 C14 6.7656 2.4575 2.7848 C.ar 1 0.0000 21 C15 7.9466 5.2817 5.7285 C.2 1 0.0000 22 N3 8.8428 5.0143 6.6162 N.2 1 0.0000 23 C16 8.9871 6.1680 7.3839 C.3 1 0.0000 24 C17 8.0456 7.2217 6.8072 C.3 1 0.0000 25 N4 7.3933 6.5326 5.7921 N.pl3 1 0.0000 26 C18 6.3305 7.0094 4.9426 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.1884 2.8790 7.3229 C.ar 1 0.0000 29 C20 5.1386 2.5261 8.2959 C.ar 1 0.0000 30 C21 5.6506 1.2250 8.3408 C.ar 1 0.0000 31 C22 5.2190 0.2665 7.4209 C.ar 1 0.0000 32 C23 4.2677 0.6164 6.4559 C.ar 1 0.0000 33 C24 3.7492 1.9117 6.4036 C.ar 1 0.0000 34 C25 3.8145 -0.3977 5.4897 C.3 1 0.0000 35 N5 2.9247 -1.3331 6.1533 N.3 1 0.0000 36 N6 4.9627 -1.1121 4.9638 N.3 1 0.0000 37 O5 5.5392 3.4094 9.1528 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.4795 6.4439 2.1205 H 1 0.0000 40 H2 0.4684 7.7287 2.8239 H 1 0.0000 41 H3 -0.2909 6.2616 2.1618 H 1 0.0000 42 H4 -1.1345 6.8773 4.5796 H 1 0.0000 43 H5 -0.0174 6.4808 5.9072 H 1 0.0000 44 H6 10.0167 6.5226 7.3344 H 1 0.0000 45 H7 8.7235 5.9619 8.4212 H 1 0.0000 46 H8 8.6011 8.0695 6.4099 H 1 0.0000 47 H9 7.3389 7.5699 7.5600 H 1 0.0000 48 H10 6.0386 6.2218 4.2478 H 1 0.0000 49 H11 6.6746 7.8785 4.3833 H 1 0.0000 50 H12 5.4732 7.2878 5.5559 H 1 0.0000 51 H13 3.2848 0.0913 4.6731 H 1 0.0000 52 H14 3.4207 -1.7901 6.9167 H 1 0.0000 53 H15 2.6114 -2.0351 5.4829 H 1 0.0000 54 H16 5.4595 -1.5691 5.7293 H 1 0.0000 55 H17 5.5883 -0.4533 4.4986 H 1 0.0000 56 H18 6.1807 2.9441 9.7113 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_15 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 164.790799 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.1865 7.0472 4.8936 C.3 1 0.0000 9 C7 -0.0237 5.7543 2.7479 C.3 1 0.0000 10 C8 0.6443 6.4993 1.6414 C.2 1 0.0000 11 O1 1.2436 7.5375 1.8794 O.2 1 0.0000 12 O2 0.5947 6.0715 0.4985 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.4683 2.6240 3.3677 C.ar 1 0.0000 16 C10 5.0168 1.5781 4.1905 C.ar 1 0.0000 17 C11 5.9341 0.7478 4.8434 C.ar 1 0.0000 18 C12 7.3065 0.9503 4.6804 C.ar 1 0.0000 19 C13 7.7564 1.9876 3.8555 C.ar 1 0.0000 20 C14 6.8493 2.8207 3.1983 C.ar 1 0.0000 21 C15 5.4557 -0.3235 5.6899 C.2 1 0.0000 22 N3 4.2939 -0.8586 5.5265 N.2 1 0.0000 23 C16 4.1884 -1.8617 6.4877 C.3 1 0.0000 24 C17 5.4994 -1.8863 7.2687 C.3 1 0.0000 25 N4 6.2113 -0.8300 6.7134 N.pl3 1 0.0000 26 C18 7.5044 -0.3312 7.1102 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5321 3.7846 7.9084 C.ar 1 0.0000 29 C20 1.6121 2.9393 7.2657 C.ar 1 0.0000 30 C21 0.4284 2.5661 7.9115 C.ar 1 0.0000 31 C22 0.1541 3.0286 9.2007 C.ar 1 0.0000 32 C23 1.0736 3.8653 9.8432 C.ar 1 0.0000 33 C24 2.2585 4.2421 9.2082 C.ar 1 0.0000 34 C25 0.7809 4.3486 11.2027 C.3 1 0.0000 35 N5 -0.2422 5.3763 11.1398 N.3 1 0.0000 36 N6 1.9871 4.9017 11.7896 N.3 1 0.0000 37 O5 1.8632 2.5051 6.0727 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.8324 7.0976 5.7708 H 1 0.0000 40 H2 -0.8299 6.8082 5.2045 H 1 0.0000 41 H3 0.1939 8.0087 4.3810 H 1 0.0000 42 H4 -1.0592 6.0825 2.8350 H 1 0.0000 43 H5 0.0028 4.6861 2.5351 H 1 0.0000 44 H6 4.0254 -2.8253 6.0048 H 1 0.0000 45 H7 3.3585 -1.6480 7.1612 H 1 0.0000 46 H8 6.0241 -2.8294 7.1258 H 1 0.0000 47 H9 5.3252 -1.7240 8.3320 H 1 0.0000 48 H10 7.7826 0.5075 6.4719 H 1 0.0000 49 H11 8.2452 -1.1239 7.0124 H 1 0.0000 50 H12 7.4622 0.0011 8.1476 H 1 0.0000 51 H13 0.4264 3.5192 11.8134 H 1 0.0000 52 H14 0.0901 6.1517 10.5687 H 1 0.0000 53 H15 -0.4441 5.7104 12.0822 H 1 0.0000 54 H16 2.3198 5.6779 11.2165 H 1 0.0000 55 H17 2.7063 4.1786 11.8321 H 1 0.0000 56 H18 1.1014 1.9516 5.8417 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_16 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 164.863987 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.1365 5.6295 2.8533 C.3 1 0.0000 9 C7 0.2981 7.1712 4.7908 C.3 1 0.0000 10 C8 -0.6852 7.9985 4.0330 C.2 1 0.0000 11 O1 -0.3780 9.1202 3.6574 O.2 1 0.0000 12 O2 -1.7960 7.5550 3.7856 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7541 4.4853 1.8498 C.ar 1 0.0000 16 C10 5.1667 4.2280 0.5312 C.ar 1 0.0000 17 C11 5.3675 5.2842 -0.3640 C.ar 1 0.0000 18 C12 5.1571 6.6030 0.0452 C.ar 1 0.0000 19 C13 4.7396 6.8590 1.3563 C.ar 1 0.0000 20 C14 4.5348 5.8121 2.2569 C.ar 1 0.0000 21 C15 5.7950 5.0054 -1.7177 C.2 1 0.0000 22 N3 6.4189 5.8787 -2.4324 N.2 1 0.0000 23 C16 6.6951 5.2602 -3.6499 C.3 1 0.0000 24 C17 6.1619 3.8324 -3.5688 C.3 1 0.0000 25 N4 5.5610 3.7964 -2.3164 N.pl3 1 0.0000 26 C18 4.8224 2.7101 -1.7223 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.5086 3.0537 7.2598 C.ar 1 0.0000 29 C20 5.8076 3.1254 7.7903 C.ar 1 0.0000 30 C21 6.6402 2.0013 7.7685 C.ar 1 0.0000 31 C22 6.1853 0.7989 7.2221 C.ar 1 0.0000 32 C23 4.8891 0.7259 6.6996 C.ar 1 0.0000 33 C24 4.0497 1.8414 6.7181 C.ar 1 0.0000 34 C25 4.4135 -0.5441 6.1266 C.3 1 0.0000 35 N5 4.5324 -1.5963 7.1193 N.3 1 0.0000 36 N6 5.2156 -0.8814 4.9654 N.3 1 0.0000 37 O5 6.2327 4.2360 8.3010 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.2975 4.7462 2.3837 H 1 0.0000 40 H2 -0.1627 6.4473 2.1340 H 1 0.0000 41 H3 -1.1496 5.4041 3.1853 H 1 0.0000 42 H4 1.1856 7.7658 5.0056 H 1 0.0000 43 H5 -0.1512 6.8375 5.7257 H 1 0.0000 44 H6 7.7709 5.2457 -3.8254 H 1 0.0000 45 H7 6.2020 5.7955 -4.4612 H 1 0.0000 46 H8 6.9707 3.1067 -3.6354 H 1 0.0000 47 H9 5.4345 3.6403 -4.3571 H 1 0.0000 48 H10 4.4814 3.0021 -0.7290 H 1 0.0000 49 H11 5.4651 1.8342 -1.6432 H 1 0.0000 50 H12 3.9604 2.4735 -2.3465 H 1 0.0000 51 H13 3.3704 -0.4396 5.8303 H 1 0.0000 52 H14 5.5080 -1.6936 7.3957 H 1 0.0000 53 H15 4.2026 -2.4756 6.7211 H 1 0.0000 54 H16 6.1930 -0.9779 5.2430 H 1 0.0000 55 H17 5.1323 -0.1402 4.2686 H 1 0.0000 56 H18 7.1367 4.0467 8.5959 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_17 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 166.176771 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.3095 5.4654 3.0785 C.3 1 0.0000 9 C7 0.4713 7.3357 4.5657 C.3 1 0.0000 10 C8 1.4685 8.2830 3.9880 C.2 1 0.0000 11 O1 2.1706 7.9334 3.0508 O.2 1 0.0000 12 O2 1.5822 9.4082 4.4493 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.3962 4.3050 1.6713 C.ar 1 0.0000 16 C10 3.7830 3.8561 0.4892 C.ar 1 0.0000 17 C11 3.6198 4.7251 -0.5949 C.ar 1 0.0000 18 C12 4.0630 6.0470 -0.5099 C.ar 1 0.0000 19 C13 4.6676 6.4962 0.6697 C.ar 1 0.0000 20 C14 4.8336 5.6375 1.7578 C.ar 1 0.0000 21 C15 2.9895 4.2491 -1.8070 C.2 1 0.0000 22 N3 3.1326 3.0370 -2.2229 N.2 1 0.0000 23 C16 2.3704 2.9310 -3.3843 C.3 1 0.0000 24 C17 1.6966 4.2811 -3.6139 C.3 1 0.0000 25 N4 2.2040 5.0605 -2.5814 N.pl3 1 0.0000 26 C18 1.9706 6.4619 -2.3361 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.1671 2.8712 7.3276 C.ar 1 0.0000 29 C20 5.0819 2.4964 8.3260 C.ar 1 0.0000 30 C21 5.5726 1.1872 8.3760 C.ar 1 0.0000 31 C22 5.1545 0.2424 7.4359 C.ar 1 0.0000 32 C23 4.2384 0.6142 6.4455 C.ar 1 0.0000 33 C24 3.7413 1.9176 6.3879 C.ar 1 0.0000 34 C25 3.7993 -0.3856 5.4580 C.3 1 0.0000 35 N5 2.4467 -0.0792 5.0296 N.3 1 0.0000 36 N6 3.8290 -1.7055 6.0599 N.3 1 0.0000 37 O5 5.4696 3.3670 9.2016 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.0103 4.4735 2.7572 H 1 0.0000 40 H2 -0.4001 6.1166 2.2099 H 1 0.0000 41 H3 -1.2738 5.3915 3.5804 H 1 0.0000 42 H4 0.5995 7.2863 5.6467 H 1 0.0000 43 H5 -0.5357 7.6816 4.3342 H 1 0.0000 44 H6 1.6150 2.1542 -3.2652 H 1 0.0000 45 H7 3.0118 2.6870 -4.2311 H 1 0.0000 46 H8 0.6135 4.1964 -3.5439 H 1 0.0000 47 H9 1.9677 4.6943 -4.5850 H 1 0.0000 48 H10 2.5153 6.7710 -1.4440 H 1 0.0000 49 H11 0.9048 6.6323 -2.1887 H 1 0.0000 50 H12 2.3167 7.0423 -3.1916 H 1 0.0000 51 H13 4.4673 -0.3627 4.5979 H 1 0.0000 52 H14 1.8225 -0.1010 5.8343 H 1 0.0000 53 H15 2.1436 -0.7725 4.3455 H 1 0.0000 54 H16 3.2040 -1.7263 6.8665 H 1 0.0000 55 H17 4.7803 -1.9194 6.3620 H 1 0.0000 56 H18 6.0868 2.8877 9.7756 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_18 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 166.772607 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.2470 6.4442 5.0336 C.3 1 0.0000 9 C7 0.4100 6.3579 2.6086 C.3 1 0.0000 10 C8 1.2299 7.5442 2.2267 C.2 1 0.0000 11 O1 0.7128 8.4771 1.6302 O.2 1 0.0000 12 O2 2.4170 7.5850 2.5117 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.5674 2.0909 2.9601 C.ar 1 0.0000 16 C10 3.4929 1.4830 3.6316 C.ar 1 0.0000 17 C11 3.4995 0.1047 3.8709 C.ar 1 0.0000 18 C12 4.5733 -0.6788 3.4419 C.ar 1 0.0000 19 C13 5.6404 -0.0747 2.7672 C.ar 1 0.0000 20 C14 5.6427 1.2996 2.5219 C.ar 1 0.0000 21 C15 2.3882 -0.5078 4.5658 C.2 1 0.0000 22 N3 1.2287 0.0525 4.6311 N.2 1 0.0000 23 C16 0.4114 -0.8249 5.3407 C.3 1 0.0000 24 C17 1.2502 -2.0519 5.6875 C.3 1 0.0000 25 N4 2.5058 -1.7189 5.1938 N.pl3 1 0.0000 26 C18 3.7266 -2.4784 5.3007 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5321 3.7846 7.9084 C.ar 1 0.0000 29 C20 1.7812 2.6977 7.4301 C.ar 1 0.0000 30 C21 0.5966 2.3228 8.0732 C.ar 1 0.0000 31 C22 0.1534 3.0242 9.1970 C.ar 1 0.0000 32 C23 0.9049 4.1027 9.6771 C.ar 1 0.0000 33 C24 2.0893 4.4838 9.0436 C.ar 1 0.0000 34 C25 0.4348 4.8376 10.8629 C.3 1 0.0000 35 N5 0.2816 6.2424 10.5309 N.3 1 0.0000 36 N6 1.4025 4.6965 11.9348 N.3 1 0.0000 37 O5 2.1893 2.0422 6.3915 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.1131 6.0967 6.0025 H 1 0.0000 40 H2 -1.2334 6.0239 4.8408 H 1 0.0000 41 H3 -0.3091 7.5320 5.0377 H 1 0.0000 42 H4 -0.6474 6.5913 2.4866 H 1 0.0000 43 H5 0.6722 5.5141 1.9712 H 1 0.0000 44 H6 -0.4410 -1.1186 4.7281 H 1 0.0000 45 H7 0.0554 -0.3480 6.2538 H 1 0.0000 46 H8 0.8620 -2.9439 5.1989 H 1 0.0000 47 H9 1.2837 -2.2121 6.7647 H 1 0.0000 48 H10 4.5352 -1.9392 4.8071 H 1 0.0000 49 H11 3.5933 -3.4491 4.8248 H 1 0.0000 50 H12 3.9745 -2.6202 6.3528 H 1 0.0000 51 H13 -0.5245 4.4328 11.1832 H 1 0.0000 52 H14 1.1790 6.6203 10.2318 H 1 0.0000 53 H15 -0.0442 6.7505 11.3532 H 1 0.0000 54 H16 2.3015 5.0746 11.6340 H 1 0.0000 55 H17 1.5105 3.7083 12.1665 H 1 0.0000 56 H18 1.5229 1.3519 6.2527 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_19 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 166.833877 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.1607 5.6043 2.8798 C.3 1 0.0000 9 C7 0.3223 7.1964 4.7643 C.3 1 0.0000 10 C8 -0.7898 7.9209 4.0833 C.2 1 0.0000 11 O1 -0.5580 8.9435 3.4555 O.2 1 0.0000 12 O2 -1.9315 7.4919 4.1508 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 3.6718 2.8333 1.8893 C.ar 1 0.0000 16 C10 4.0216 2.5712 0.5536 C.ar 1 0.0000 17 C11 3.1067 1.9562 -0.3077 C.ar 1 0.0000 18 C12 1.8388 1.5954 0.1540 C.ar 1 0.0000 19 C13 1.4926 1.8501 1.4860 C.ar 1 0.0000 20 C14 2.3989 2.4618 2.3540 C.ar 1 0.0000 21 C15 3.4787 1.6949 -1.6811 C.2 1 0.0000 22 N3 2.6012 1.5867 -2.6197 N.2 1 0.0000 23 C16 3.3143 1.3694 -3.7967 C.3 1 0.0000 24 C17 4.7986 1.3883 -3.4421 C.3 1 0.0000 25 N4 4.7858 1.5479 -2.0617 N.pl3 1 0.0000 26 C18 5.9138 1.5629 -1.1641 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0599 4.0087 7.2448 C.ar 1 0.0000 29 C20 5.6709 2.9743 7.9733 C.ar 1 0.0000 30 C21 7.0620 2.8271 7.9558 C.ar 1 0.0000 31 C22 7.8534 3.7055 7.2118 C.ar 1 0.0000 32 C23 7.2442 4.7318 6.4811 C.ar 1 0.0000 33 C24 5.8567 4.8862 6.4905 C.ar 1 0.0000 34 C25 8.0824 5.6538 5.6970 C.3 1 0.0000 35 N5 7.5354 6.9955 5.7836 N.3 1 0.0000 36 N6 8.1029 5.2281 4.3100 N.3 1 0.0000 37 O5 4.9419 2.1556 8.6612 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.2573 4.7043 2.4276 H 1 0.0000 40 H2 -0.1936 6.4016 2.1381 H 1 0.0000 41 H3 -1.1692 5.3971 3.2366 H 1 0.0000 42 H4 1.1908 7.8503 4.8396 H 1 0.0000 43 H5 0.0043 6.8976 5.7627 H 1 0.0000 44 H6 3.0943 2.1574 -4.5170 H 1 0.0000 45 H7 3.0463 0.4026 -4.2228 H 1 0.0000 46 H8 5.3077 2.2195 -3.9271 H 1 0.0000 47 H9 5.2806 0.4523 -3.7228 H 1 0.0000 48 H10 5.5637 1.7074 -0.1419 H 1 0.0000 49 H11 6.5846 2.3766 -1.4371 H 1 0.0000 50 H12 6.4458 0.6139 -1.2343 H 1 0.0000 51 H13 9.0966 5.6481 6.0944 H 1 0.0000 52 H14 6.5870 7.0001 5.4116 H 1 0.0000 53 H15 8.1169 7.6333 5.2400 H 1 0.0000 54 H16 7.1524 5.2323 3.9383 H 1 0.0000 55 H17 8.4865 4.2841 4.2505 H 1 0.0000 56 H18 5.5714 1.5415 9.0693 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_20 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 167.038484 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4141 6.1490 4.9485 C.3 1 0.0000 9 C7 0.5771 6.6533 2.6941 C.3 1 0.0000 10 C8 1.6742 7.6540 2.5506 C.2 1 0.0000 11 O1 2.2967 8.0226 3.5356 O.2 1 0.0000 12 O2 1.9523 8.1035 1.4495 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.4830 2.6419 3.3695 C.ar 1 0.0000 16 C10 6.7917 2.5248 2.8708 C.ar 1 0.0000 17 C11 7.7192 1.6961 3.5113 C.ar 1 0.0000 18 C12 7.3524 0.9804 4.6533 C.ar 1 0.0000 19 C13 6.0512 1.1021 5.1541 C.ar 1 0.0000 20 C14 5.1186 1.9276 4.5234 C.ar 1 0.0000 21 C15 9.0623 1.5825 2.9856 C.2 1 0.0000 22 N3 9.7328 0.4831 3.0515 N.2 1 0.0000 23 C16 10.9534 0.7331 2.4279 C.3 1 0.0000 24 C17 10.9255 2.1756 1.9301 C.3 1 0.0000 25 N4 9.6974 2.6379 2.3874 N.pl3 1 0.0000 26 C18 9.1566 3.9694 2.2725 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0438 4.4196 7.3080 C.ar 1 0.0000 29 C20 5.5843 5.4814 6.5633 C.ar 1 0.0000 30 C21 6.9599 5.7345 6.5940 C.ar 1 0.0000 31 C22 7.8056 4.9357 7.3673 C.ar 1 0.0000 32 C23 7.2662 3.8822 8.1141 C.ar 1 0.0000 33 C24 5.8946 3.6223 8.0917 C.ar 1 0.0000 34 C25 8.1611 3.0443 8.9291 C.3 1 0.0000 35 N5 7.6914 1.6710 8.9051 N.3 1 0.0000 36 N6 8.1667 3.5300 10.2963 N.3 1 0.0000 37 O5 4.8047 6.2268 5.8481 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1642 5.6068 5.8611 H 1 0.0000 40 H2 -1.3263 5.7360 4.5192 H 1 0.0000 41 H3 -0.5659 7.2025 5.1817 H 1 0.0000 42 H4 -0.3867 7.1540 2.6054 H 1 0.0000 43 H5 0.6684 5.8990 1.9132 H 1 0.0000 44 H6 11.0891 0.0525 1.5873 H 1 0.0000 45 H7 11.7697 0.6007 3.1379 H 1 0.0000 46 H8 10.9789 2.2172 0.8436 H 1 0.0000 47 H9 11.7444 2.7536 2.3574 H 1 0.0000 48 H10 8.1701 4.0028 2.7349 H 1 0.0000 49 H11 9.0742 4.2385 1.2202 H 1 0.0000 50 H12 9.8177 4.6741 2.7774 H 1 0.0000 51 H13 9.1706 3.0905 8.5224 H 1 0.0000 52 H14 6.7474 1.6285 9.2858 H 1 0.0000 53 H15 8.3122 1.0915 9.4701 H 1 0.0000 54 H16 7.2206 3.4878 10.6767 H 1 0.0000 55 H17 8.4959 4.4961 10.3119 H 1 0.0000 56 H18 5.3913 6.8780 5.4336 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_21 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 167.276485 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5271 6.5611 2.6577 C.3 1 0.0000 9 C7 -0.3658 6.2387 4.9854 C.3 1 0.0000 10 C8 -1.5806 6.7881 4.3161 C.2 1 0.0000 11 O1 -1.8094 7.9880 4.3558 O.2 1 0.0000 12 O2 -2.3455 6.0402 3.7266 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1315 4.5367 2.1105 C.ar 1 0.0000 16 C10 5.7091 4.4041 0.8362 C.ar 1 0.0000 17 C11 6.2929 5.5093 0.2077 C.ar 1 0.0000 18 C12 6.3041 6.7541 0.8410 C.ar 1 0.0000 19 C13 5.7229 6.8880 2.1071 C.ar 1 0.0000 20 C14 5.1363 5.7918 2.7421 C.ar 1 0.0000 21 C15 6.8865 5.3581 -1.1030 C.2 1 0.0000 22 N3 8.1409 5.5682 -1.3150 N.2 1 0.0000 23 C16 8.3580 5.3006 -2.6650 C.3 1 0.0000 24 C17 7.0260 4.8563 -3.2631 C.3 1 0.0000 25 N4 6.1481 4.9826 -2.1933 N.pl3 1 0.0000 26 C18 4.7227 4.7668 -2.1906 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0632 4.2840 7.2833 C.ar 1 0.0000 29 C20 5.7068 5.1480 6.3814 C.ar 1 0.0000 30 C21 7.1011 5.2620 6.3884 C.ar 1 0.0000 31 C22 7.8634 4.5202 7.2940 C.ar 1 0.0000 32 C23 7.2218 3.6647 8.1966 C.ar 1 0.0000 33 C24 5.8308 3.5449 8.1989 C.ar 1 0.0000 34 C25 8.0293 2.8864 9.1503 C.3 1 0.0000 35 N5 7.2077 1.8469 9.7430 N.3 1 0.0000 36 N6 8.5257 3.7645 10.1933 N.3 1 0.0000 37 O5 5.0049 5.8402 5.5428 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3988 6.2925 2.0600 H 1 0.0000 40 H2 0.4466 7.6461 2.7151 H 1 0.0000 41 H3 -0.3709 6.1534 2.1945 H 1 0.0000 42 H4 -0.0085 6.9482 5.7314 H 1 0.0000 43 H5 -0.6131 5.2948 5.4701 H 1 0.0000 44 H6 9.0974 4.5071 -2.7739 H 1 0.0000 45 H7 8.7117 6.1986 -3.1716 H 1 0.0000 46 H8 7.0752 3.8252 -3.6088 H 1 0.0000 47 H9 6.7317 5.5036 -4.0887 H 1 0.0000 48 H10 4.3287 4.9499 -1.1908 H 1 0.0000 49 H11 4.5102 3.7391 -2.4825 H 1 0.0000 50 H12 4.2511 5.4504 -2.8968 H 1 0.0000 51 H13 8.8696 2.4317 8.6270 H 1 0.0000 52 H14 6.4222 2.2727 10.2324 H 1 0.0000 53 H15 7.7682 1.3084 10.4035 H 1 0.0000 54 H16 7.7383 4.1913 10.6827 H 1 0.0000 55 H17 9.1022 4.4958 9.7754 H 1 0.0000 56 H18 5.6535 6.3513 5.0347 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_22 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 167.571669 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.4963 6.5058 2.6401 C.3 1 0.0000 9 C7 -0.3350 6.2941 5.0031 C.3 1 0.0000 10 C8 0.1374 7.4016 5.8839 C.2 1 0.0000 11 O1 -0.6153 7.8804 6.7192 O.2 1 0.0000 12 O2 1.2763 7.8287 5.7725 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9878 2.2273 3.2090 C.ar 1 0.0000 16 C10 6.2290 1.7010 2.8124 C.ar 1 0.0000 17 C11 6.6511 0.4546 3.2871 C.ar 1 0.0000 18 C12 5.8428 -0.2758 4.1613 C.ar 1 0.0000 19 C13 4.6097 0.2511 4.5619 C.ar 1 0.0000 20 C14 4.1801 1.4948 4.0952 C.ar 1 0.0000 21 C15 7.9299 -0.0767 2.8685 C.2 1 0.0000 22 N3 8.1700 -1.3433 2.8426 N.2 1 0.0000 23 C16 9.4717 -1.4835 2.3658 C.3 1 0.0000 24 C17 10.0024 -0.0841 2.0671 C.3 1 0.0000 25 N4 8.9585 0.7373 2.4753 N.pl3 1 0.0000 26 C18 8.9248 2.1784 2.4954 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5105 3.9197 7.9337 C.ar 1 0.0000 29 C20 2.2779 4.4879 9.1975 C.ar 1 0.0000 30 C21 1.0815 4.2312 9.8757 C.ar 1 0.0000 31 C22 0.1083 3.4108 9.3003 C.ar 1 0.0000 32 C23 0.3374 2.8501 8.0387 C.ar 1 0.0000 33 C24 1.5272 3.1014 7.3528 C.ar 1 0.0000 34 C25 -0.6920 1.9876 7.4356 C.3 1 0.0000 35 N5 -1.8722 2.7791 7.1395 N.3 1 0.0000 36 N6 -1.0402 0.9283 8.3640 N.3 1 0.0000 37 O5 3.1748 5.2517 9.7334 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3476 6.2007 2.0307 H 1 0.0000 40 H2 0.4304 7.5931 2.6532 H 1 0.0000 41 H3 -0.4192 6.0905 2.2196 H 1 0.0000 42 H4 -0.5049 5.3996 5.6019 H 1 0.0000 43 H5 -1.2643 6.5878 4.5160 H 1 0.0000 44 H6 9.4730 -2.0835 1.4558 H 1 0.0000 45 H7 10.0955 -1.9647 3.1190 H 1 0.0000 46 H8 10.2055 0.0405 1.0049 H 1 0.0000 47 H9 10.9077 0.1218 2.6376 H 1 0.0000 48 H10 7.9585 2.5148 2.8715 H 1 0.0000 49 H11 9.0747 2.5594 1.4860 H 1 0.0000 50 H12 9.7165 2.5506 3.1459 H 1 0.0000 51 H13 -0.3057 1.5521 6.5149 H 1 0.0000 52 H14 -2.2331 3.1859 8.0009 H 1 0.0000 53 H15 -2.5846 2.1805 6.7217 H 1 0.0000 54 H16 -1.4010 1.3366 9.2270 H 1 0.0000 55 H17 -0.2094 0.3732 8.5725 H 1 0.0000 56 H18 2.7989 5.5200 10.5859 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_23 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 167.807765 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4325 6.1130 4.9315 C.3 1 0.0000 9 C7 0.5955 6.6893 2.7111 C.3 1 0.0000 10 C8 1.4470 7.9138 2.7416 C.2 1 0.0000 11 O1 1.0399 8.9529 2.2434 O.2 1 0.0000 12 O2 2.5497 7.8795 3.2658 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7926 4.4970 1.8729 C.ar 1 0.0000 16 C10 4.5768 4.3414 0.4930 C.ar 1 0.0000 17 C11 4.8172 5.4052 -0.3831 C.ar 1 0.0000 18 C12 5.2713 6.6317 0.1073 C.ar 1 0.0000 19 C13 5.4796 6.7891 1.4823 C.ar 1 0.0000 20 C14 5.2412 5.7343 2.3651 C.ar 1 0.0000 21 C15 4.5938 5.2304 -1.8017 C.2 1 0.0000 22 N3 4.5604 6.2282 -2.6179 N.2 1 0.0000 23 C16 4.3585 5.6877 -3.8861 C.3 1 0.0000 24 C17 4.2993 4.1704 -3.7323 C.3 1 0.0000 25 N4 4.4053 3.9935 -2.3581 N.pl3 1 0.0000 26 C18 4.3364 2.7576 -1.6189 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.2724 2.9141 7.3048 C.ar 1 0.0000 29 C20 3.6080 1.8076 6.7498 C.ar 1 0.0000 30 C21 4.1941 0.5381 6.7964 C.ar 1 0.0000 31 C22 5.4452 0.3619 7.3922 C.ar 1 0.0000 32 C23 6.1097 1.4653 7.9392 C.ar 1 0.0000 33 C24 5.5343 2.7367 7.8963 C.ar 1 0.0000 34 C25 7.4289 1.2749 8.5644 C.3 1 0.0000 35 N5 7.3123 0.3292 9.6594 N.3 1 0.0000 36 N6 7.9117 2.5457 9.0719 N.3 1 0.0000 37 O5 2.4503 1.9660 6.1933 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1948 5.5470 5.8329 H 1 0.0000 40 H2 -1.3331 5.7050 4.4738 H 1 0.0000 41 H3 -0.5976 7.1581 5.1916 H 1 0.0000 42 H4 -0.4382 6.9693 2.5098 H 1 0.0000 43 H5 0.9499 6.0192 1.9285 H 1 0.0000 44 H6 5.1828 5.9626 -4.5442 H 1 0.0000 45 H7 3.4216 6.0557 -4.3042 H 1 0.0000 46 H8 5.1259 3.6903 -4.2532 H 1 0.0000 47 H9 3.3549 3.7752 -4.1055 H 1 0.0000 48 H10 4.4560 2.9626 -0.5550 H 1 0.0000 49 H11 5.1303 2.0903 -1.9521 H 1 0.0000 50 H12 3.3687 2.2858 -1.7907 H 1 0.0000 51 H13 8.1285 0.8895 7.8238 H 1 0.0000 52 H14 6.6581 0.6904 10.3517 H 1 0.0000 53 H15 8.2268 0.1982 10.0917 H 1 0.0000 54 H16 7.2554 2.9073 9.7648 H 1 0.0000 55 H17 7.9920 3.2103 8.3014 H 1 0.0000 56 H18 2.1947 1.0815 5.8896 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_24 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 168.548016 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.3095 5.4654 3.0785 C.3 1 0.0000 9 C7 0.4713 7.3357 4.5657 C.3 1 0.0000 10 C8 -0.3045 7.2149 5.8342 C.2 1 0.0000 11 O1 -0.9381 6.1962 6.0675 O.2 1 0.0000 12 O2 -0.3051 8.1321 6.6408 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.2554 4.1951 1.6215 C.ar 1 0.0000 16 C10 4.5924 5.5583 1.5650 C.ar 1 0.0000 17 C11 4.2651 6.3198 0.4380 C.ar 1 0.0000 18 C12 3.6028 5.7304 -0.6413 C.ar 1 0.0000 19 C13 3.2732 4.3712 -0.5881 C.ar 1 0.0000 20 C14 3.5967 3.6021 0.5311 C.ar 1 0.0000 21 C15 4.6154 7.7228 0.3941 C.2 1 0.0000 22 N3 5.7631 8.1549 0.7927 N.2 1 0.0000 23 C16 5.7571 9.5315 0.5778 C.3 1 0.0000 24 C17 4.4147 9.8899 -0.0538 C.3 1 0.0000 25 N4 3.7464 8.6717 -0.0742 N.pl3 1 0.0000 26 C18 2.3938 8.4136 -0.5013 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.4900 3.0402 7.2630 C.ar 1 0.0000 29 C20 4.0601 1.8686 6.6175 C.ar 1 0.0000 30 C21 4.8672 0.7258 6.6213 C.ar 1 0.0000 31 C22 6.1074 0.7422 7.2641 C.ar 1 0.0000 32 C23 6.5382 1.9112 7.9014 C.ar 1 0.0000 33 C24 5.7410 3.0575 7.9019 C.ar 1 0.0000 34 C25 7.8467 1.9241 8.5758 C.3 1 0.0000 35 N5 8.8753 1.5033 7.6421 N.3 1 0.0000 36 N6 7.8175 1.0145 9.7059 N.3 1 0.0000 37 O5 2.9136 1.8493 6.0174 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.0103 4.4735 2.7572 H 1 0.0000 40 H2 -0.4001 6.1166 2.2099 H 1 0.0000 41 H3 -1.2738 5.3915 3.5804 H 1 0.0000 42 H4 -0.0799 7.9559 3.8593 H 1 0.0000 43 H5 1.4386 7.7922 4.7730 H 1 0.0000 44 H6 6.5696 9.8076 -0.0944 H 1 0.0000 45 H7 5.8745 10.0579 1.5250 H 1 0.0000 46 H8 4.5465 10.2804 -1.0614 H 1 0.0000 47 H9 3.8787 10.6197 0.5524 H 1 0.0000 48 H10 2.1740 7.3516 -0.3921 H 1 0.0000 49 H11 2.2812 8.7027 -1.5455 H 1 0.0000 50 H12 1.7030 8.9919 0.1126 H 1 0.0000 51 H13 8.0638 2.9325 8.9260 H 1 0.0000 52 H14 8.6718 0.5601 7.3153 H 1 0.0000 53 H15 9.7814 1.5126 8.1106 H 1 0.0000 54 H16 7.6128 0.0700 9.3778 H 1 0.0000 55 H17 7.0930 1.3105 10.3612 H 1 0.0000 56 H18 2.8358 0.9539 5.6539 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_25 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 169.532327 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0258 5.8148 2.7111 C.3 1 0.0000 9 C7 0.1356 6.9856 4.9329 C.3 1 0.0000 10 C8 1.0577 8.1551 5.0192 C.2 1 0.0000 11 O1 1.6255 8.4084 6.0714 O.2 1 0.0000 12 O2 1.2475 8.8583 4.0386 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.4326 4.3295 1.6863 C.ar 1 0.0000 16 C10 4.3314 3.8542 0.3676 C.ar 1 0.0000 17 C11 4.2061 4.7518 -0.6982 C.ar 1 0.0000 18 C12 4.1780 6.1277 -0.4596 C.ar 1 0.0000 19 C13 4.2719 6.6011 0.8541 C.ar 1 0.0000 20 C14 4.3956 5.7137 1.9248 C.ar 1 0.0000 21 C15 4.1057 4.2491 -2.0510 C.2 1 0.0000 22 N3 5.0732 3.6134 -2.6190 N.2 1 0.0000 23 C16 4.6158 3.2596 -3.8866 C.3 1 0.0000 24 C17 3.1785 3.7579 -4.0097 C.3 1 0.0000 25 N4 2.9756 4.4203 -2.8051 N.pl3 1 0.0000 26 C18 1.8094 5.1587 -2.3889 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.8888 3.4837 7.2167 C.ar 1 0.0000 29 C20 4.9888 2.1808 7.7331 C.ar 1 0.0000 30 C21 6.2087 1.4974 7.6886 C.ar 1 0.0000 31 C22 7.3353 2.1039 7.1279 C.ar 1 0.0000 32 C23 7.2339 3.3991 6.6078 C.ar 1 0.0000 33 C24 6.0207 4.0891 6.6457 C.ar 1 0.0000 34 C25 8.4234 4.0334 6.0162 C.3 1 0.0000 35 N5 9.6026 3.6435 6.7676 N.3 1 0.0000 36 N6 8.2757 5.4761 6.0620 N.3 1 0.0000 37 O5 3.9472 1.6130 8.2503 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.5670 5.0538 2.1478 H 1 0.0000 40 H2 0.0290 6.7504 2.1529 H 1 0.0000 41 H3 -1.0017 5.4884 2.8687 H 1 0.0000 42 H4 0.0393 6.5244 5.9155 H 1 0.0000 43 H5 -0.8434 7.3188 4.5899 H 1 0.0000 44 H6 4.6450 2.1764 -4.0048 H 1 0.0000 45 H7 5.2374 3.7252 -4.6514 H 1 0.0000 46 H8 2.4832 2.9277 -4.1214 H 1 0.0000 47 H9 3.0708 4.4392 -4.8532 H 1 0.0000 48 H10 1.9692 5.5571 -1.3869 H 1 0.0000 49 H11 0.9436 4.4976 -2.3835 H 1 0.0000 50 H12 1.6344 5.9813 -3.0825 H 1 0.0000 51 H13 8.5287 3.7111 4.9810 H 1 0.0000 52 H14 9.5035 3.9453 7.7355 H 1 0.0000 53 H15 10.4260 4.0836 6.3568 H 1 0.0000 54 H16 8.1757 5.7777 7.0320 H 1 0.0000 55 H17 7.4455 5.7491 5.5345 H 1 0.0000 56 H18 4.2531 0.7376 8.5330 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_26 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 169.702814 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0213 6.8400 4.9971 C.3 1 0.0000 9 C7 0.1417 5.9618 2.6447 C.3 1 0.0000 10 C8 -1.2662 6.4552 2.6444 C.2 1 0.0000 11 O1 -2.1885 5.6691 2.8031 O.2 1 0.0000 12 O2 -1.4979 7.6442 2.4881 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7010 2.1155 3.0490 C.ar 1 0.0000 16 C10 5.7437 1.3559 2.4915 C.ar 1 0.0000 17 C11 5.8725 -0.0017 2.8036 C.ar 1 0.0000 18 C12 4.9668 -0.6125 3.6740 C.ar 1 0.0000 19 C13 3.9323 0.1453 4.2347 C.ar 1 0.0000 20 C14 3.7961 1.5011 3.9310 C.ar 1 0.0000 21 C15 6.9488 -0.7727 2.2204 C.2 1 0.0000 22 N3 7.9700 -0.2131 1.6666 N.2 1 0.0000 23 C16 8.8036 -1.2489 1.2500 C.3 1 0.0000 24 C17 8.1438 -2.5614 1.6638 C.3 1 0.0000 25 N4 6.9434 -2.1420 2.2243 N.pl3 1 0.0000 26 C18 5.8697 -2.9619 2.7277 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5824 3.6102 7.8696 C.ar 1 0.0000 29 C20 2.3325 3.8279 9.2350 C.ar 1 0.0000 30 C21 1.2106 3.2569 9.8454 C.ar 1 0.0000 31 C22 0.3293 2.4687 9.1015 C.ar 1 0.0000 32 C23 0.5748 2.2574 7.7401 C.ar 1 0.0000 33 C24 1.6906 2.8241 7.1210 C.ar 1 0.0000 34 C25 -0.3579 1.4275 6.9598 C.3 1 0.0000 35 N5 -1.6631 2.0622 6.9341 N.3 1 0.0000 36 N6 -0.4689 0.1172 7.5732 N.3 1 0.0000 37 O5 3.1439 4.5603 9.9279 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.5582 6.7536 5.9423 H 1 0.0000 40 H2 -1.0063 6.5040 5.1313 H 1 0.0000 41 H3 0.0248 7.8796 4.6707 H 1 0.0000 42 H4 0.1672 4.9329 2.2864 H 1 0.0000 43 H5 0.7472 6.5895 1.9917 H 1 0.0000 44 H6 9.7795 -1.1570 1.7269 H 1 0.0000 45 H7 8.9243 -1.2188 0.1672 H 1 0.0000 46 H8 8.7514 -3.0933 2.3940 H 1 0.0000 47 H9 7.9691 -3.2018 0.7997 H 1 0.0000 48 H10 5.0685 -2.3238 3.1007 H 1 0.0000 49 H11 6.2408 -3.5900 3.5366 H 1 0.0000 50 H12 5.4872 -3.5919 1.9244 H 1 0.0000 51 H13 0.0155 1.3223 5.9419 H 1 0.0000 52 H14 -2.0118 2.1600 7.8863 H 1 0.0000 53 H15 -2.3084 1.4863 6.3933 H 1 0.0000 54 H16 -0.8175 0.2162 8.5273 H 1 0.0000 55 H17 0.4496 -0.3276 7.5919 H 1 0.0000 56 H18 2.7735 4.5663 10.8238 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_27 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 169.879485 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.4643 6.4501 2.6257 C.3 1 0.0000 9 C7 -0.3030 6.3498 5.0175 C.3 1 0.0000 10 C8 -0.9163 5.0968 5.5461 C.2 1 0.0000 11 O1 -0.7521 4.0401 4.9544 O.2 1 0.0000 12 O2 -1.5804 5.1256 6.5708 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.0993 2.2933 3.2595 C.ar 1 0.0000 16 C10 4.3598 1.5225 4.1727 C.ar 1 0.0000 17 C11 4.9063 0.3544 4.7150 C.ar 1 0.0000 18 C12 6.1908 -0.0562 4.3512 C.ar 1 0.0000 19 C13 6.9248 0.7076 3.4366 C.ar 1 0.0000 20 C14 6.3880 1.8738 2.8883 C.ar 1 0.0000 21 C15 4.1352 -0.4282 5.6563 C.2 1 0.0000 22 N3 2.8457 -0.4268 5.6536 N.2 1 0.0000 23 C16 2.4531 -1.3048 6.6618 C.3 1 0.0000 24 C17 3.7211 -1.8839 7.2832 C.3 1 0.0000 25 N4 4.7326 -1.2157 6.6039 N.pl3 1 0.0000 26 C18 6.1544 -1.3076 6.8242 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0609 4.3068 7.2872 C.ar 1 0.0000 29 C20 5.8161 3.7817 8.3493 C.ar 1 0.0000 30 C21 7.2059 3.9400 8.3710 C.ar 1 0.0000 31 C22 7.8533 4.6183 7.3356 C.ar 1 0.0000 32 C23 7.1018 5.1355 6.2745 C.ar 1 0.0000 33 C24 5.7145 4.9816 6.2425 C.ar 1 0.0000 34 C25 7.7888 5.8480 5.1847 C.3 1 0.0000 35 N5 8.8945 5.0410 4.7019 N.3 1 0.0000 36 N6 8.2941 7.1155 5.6783 N.3 1 0.0000 37 O5 5.2215 3.1493 9.3092 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.2945 6.1083 2.0068 H 1 0.0000 40 H2 0.4117 7.5378 2.5941 H 1 0.0000 41 H3 -0.4675 6.0294 2.2487 H 1 0.0000 42 H4 -1.0791 6.9813 4.5858 H 1 0.0000 43 H5 0.1907 6.8835 5.8290 H 1 0.0000 44 H6 1.8453 -2.1065 6.2424 H 1 0.0000 45 H7 1.8785 -0.7713 7.4189 H 1 0.0000 46 H8 3.7836 -2.9583 7.1191 H 1 0.0000 47 H9 3.7643 -1.6756 8.3518 H 1 0.0000 48 H10 6.6744 -0.6548 6.1229 H 1 0.0000 49 H11 6.4797 -2.3361 6.6731 H 1 0.0000 50 H12 6.3840 -0.9997 7.8445 H 1 0.0000 51 H13 7.0874 6.0281 4.3709 H 1 0.0000 52 H14 9.5501 4.8732 5.4633 H 1 0.0000 53 H15 9.3696 5.5357 3.9469 H 1 0.0000 54 H16 8.9503 6.9465 6.4415 H 1 0.0000 55 H17 7.5160 7.6816 6.0187 H 1 0.0000 56 H18 5.9321 2.8853 9.9137 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_28 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 170.026277 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0977 6.9391 4.9565 C.3 1 0.0000 9 C7 0.0652 5.8626 2.6851 C.3 1 0.0000 10 C8 0.7130 6.8029 1.7250 C.2 1 0.0000 11 O1 1.2641 7.8127 2.1375 O.2 1 0.0000 12 O2 0.6952 6.5632 0.5275 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7970 2.1439 3.1073 C.ar 1 0.0000 16 C10 4.0020 1.5378 4.0950 C.ar 1 0.0000 17 C11 4.2439 0.2153 4.4819 C.ar 1 0.0000 18 C12 5.2762 -0.5141 3.8875 C.ar 1 0.0000 19 C13 6.0637 0.0871 2.8990 C.ar 1 0.0000 20 C14 5.8295 1.4057 2.5046 C.ar 1 0.0000 21 C15 3.4198 -0.3956 5.5020 C.2 1 0.0000 22 N3 2.1824 -0.0724 5.6671 N.2 1 0.0000 23 C16 1.7054 -0.8732 6.7027 C.3 1 0.0000 24 C17 2.8508 -1.7803 7.1440 C.3 1 0.0000 25 N4 3.9084 -1.3529 6.3504 N.pl3 1 0.0000 26 C18 5.2762 -1.8074 6.3823 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5234 3.8293 7.9172 C.ar 1 0.0000 29 C20 1.5725 3.0094 7.2867 C.ar 1 0.0000 30 C21 0.3803 2.6818 7.9413 C.ar 1 0.0000 31 C22 0.1278 3.1649 9.2275 C.ar 1 0.0000 32 C23 1.0779 3.9762 9.8579 C.ar 1 0.0000 33 C24 2.2716 4.3075 9.2140 C.ar 1 0.0000 34 C25 0.8082 4.4813 11.2142 C.3 1 0.0000 35 N5 1.3663 5.8141 11.3529 N.3 1 0.0000 36 N6 1.4180 3.5973 12.1899 N.3 1 0.0000 37 O5 1.8032 2.5562 6.0965 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.6850 6.9181 5.8752 H 1 0.0000 40 H2 -0.9281 6.6439 5.1747 H 1 0.0000 41 H3 0.1063 7.9469 4.5425 H 1 0.0000 42 H4 -0.9995 6.0851 2.7507 H 1 0.0000 43 H5 0.2022 4.8383 2.3396 H 1 0.0000 44 H6 0.8677 -1.4762 6.3524 H 1 0.0000 45 H7 1.3814 -0.2512 7.5370 H 1 0.0000 46 H8 2.6181 -2.8268 6.9550 H 1 0.0000 47 H9 3.0749 -1.6423 8.2014 H 1 0.0000 48 H10 5.8556 -1.2712 5.6305 H 1 0.0000 49 H11 5.3090 -2.8758 6.1727 H 1 0.0000 50 H12 5.6986 -1.6172 7.3691 H 1 0.0000 51 H13 -0.2679 4.5186 11.3795 H 1 0.0000 52 H14 2.3726 5.7784 11.1984 H 1 0.0000 53 H15 1.1788 6.1629 12.2929 H 1 0.0000 54 H16 2.4260 3.5616 12.0340 H 1 0.0000 55 H17 1.0258 2.6602 12.0906 H 1 0.0000 56 H18 1.0222 2.0264 5.8742 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_29 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 170.253794 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.2614 7.1322 4.8269 C.3 1 0.0000 9 C7 -0.0987 5.6692 2.8146 C.3 1 0.0000 10 C8 0.6479 6.0898 1.5934 C.2 1 0.0000 11 O1 0.4335 5.5352 0.5257 O.2 1 0.0000 12 O2 1.4715 6.9894 1.6593 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.5674 2.0909 2.9601 C.ar 1 0.0000 16 C10 5.7558 1.3512 2.8355 C.ar 1 0.0000 17 C11 5.7531 -0.0305 3.0546 C.ar 1 0.0000 18 C12 4.5691 -0.6855 3.4015 C.ar 1 0.0000 19 C13 3.3869 0.0520 3.5323 C.ar 1 0.0000 20 C14 3.3793 1.4314 3.3175 C.ar 1 0.0000 21 C15 6.9829 -0.7804 2.9202 C.2 1 0.0000 22 N3 8.1381 -0.2074 2.9223 N.2 1 0.0000 23 C16 9.0795 -1.2280 2.8054 C.3 1 0.0000 24 C17 8.3176 -2.5496 2.7584 C.3 1 0.0000 25 N4 6.9890 -2.1429 2.7833 N.pl3 1 0.0000 26 C18 5.8109 -2.9682 2.6872 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0208 3.8046 7.2263 C.ar 1 0.0000 29 C20 5.9215 4.5213 6.4206 C.ar 1 0.0000 30 C21 7.2692 4.1495 6.3684 C.ar 1 0.0000 31 C22 7.7298 3.0652 7.1191 C.ar 1 0.0000 32 C23 6.8338 2.3555 7.9265 C.ar 1 0.0000 33 C24 5.4873 2.7195 7.9870 C.ar 1 0.0000 34 C25 7.3243 1.2147 8.7172 C.3 1 0.0000 35 N5 8.3813 1.6620 9.6059 N.3 1 0.0000 36 N6 7.8419 0.1943 7.8248 N.3 1 0.0000 37 O5 5.5006 5.5289 5.7260 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.9568 7.2388 5.6602 H 1 0.0000 40 H2 -0.7410 6.9482 5.2118 H 1 0.0000 41 H3 0.2617 8.0464 4.2340 H 1 0.0000 42 H4 -1.0609 6.1796 2.8472 H 1 0.0000 43 H5 -0.2590 4.5918 2.7898 H 1 0.0000 44 H6 9.7507 -1.2164 3.6641 H 1 0.0000 45 H7 9.6578 -1.0997 1.8905 H 1 0.0000 46 H8 8.5529 -3.1695 3.6218 H 1 0.0000 47 H9 8.5411 -3.0986 1.8441 H 1 0.0000 48 H10 4.9213 -2.3404 2.7391 H 1 0.0000 49 H11 5.7999 -3.6829 3.5092 H 1 0.0000 50 H12 5.8208 -3.5053 1.7385 H 1 0.0000 51 H13 6.5051 0.8024 9.3050 H 1 0.0000 52 H14 9.1471 2.0472 9.0556 H 1 0.0000 53 H15 8.7203 0.8707 10.1531 H 1 0.0000 54 H16 8.6086 0.5812 7.2733 H 1 0.0000 55 H17 7.0983 -0.1185 7.1995 H 1 0.0000 56 H18 6.2848 5.8575 5.2601 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_30 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 170.279963 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.1485 7.0019 4.9226 C.3 1 0.0000 9 C7 0.0143 5.7996 2.7190 C.3 1 0.0000 10 C8 0.6242 6.6902 1.6892 C.2 1 0.0000 11 O1 -0.0815 7.2130 0.8393 O.2 1 0.0000 12 O2 1.8276 6.8991 1.6961 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.7611 3.1180 3.3323 C.ar 1 0.0000 16 C10 6.5563 2.0850 2.8074 C.ar 1 0.0000 17 C11 7.7650 1.7427 3.4230 C.ar 1 0.0000 18 C12 8.1922 2.4269 4.5633 C.ar 1 0.0000 19 C13 7.4039 3.4603 5.0824 C.ar 1 0.0000 20 C14 6.1970 3.8107 4.4745 C.ar 1 0.0000 21 C15 8.5724 0.6753 2.8738 C.2 1 0.0000 22 N3 8.6362 0.4476 1.6062 N.2 1 0.0000 23 C16 9.5188 -0.6185 1.4458 C.3 1 0.0000 24 C17 10.0246 -1.0060 2.8327 C.3 1 0.0000 25 N4 9.3156 -0.1539 3.6707 N.pl3 1 0.0000 26 C18 9.3326 -0.1171 5.1119 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5824 3.6102 7.8696 C.ar 1 0.0000 29 C20 2.0161 2.4288 7.3621 C.ar 1 0.0000 30 C21 0.8815 1.8759 7.9656 C.ar 1 0.0000 31 C22 0.3052 2.4924 9.0788 C.ar 1 0.0000 32 C23 0.8733 3.6655 9.5881 C.ar 1 0.0000 33 C24 2.0065 4.2245 8.9942 C.ar 1 0.0000 34 C25 0.2635 4.3106 10.7626 C.3 1 0.0000 35 N5 0.2417 3.3737 11.8711 N.3 1 0.0000 36 N6 -1.0932 4.7139 10.4432 N.3 1 0.0000 37 O5 2.5483 1.8517 6.3332 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.7694 7.0225 5.8189 H 1 0.0000 40 H2 -0.8728 6.7378 5.1945 H 1 0.0000 41 H3 0.1574 7.9845 4.4516 H 1 0.0000 42 H4 -1.0470 6.0273 2.8152 H 1 0.0000 43 H5 0.1375 4.7594 2.4193 H 1 0.0000 44 H6 10.3559 -0.3181 0.8156 H 1 0.0000 45 H7 9.0046 -1.4636 0.9883 H 1 0.0000 46 H8 11.0966 -0.8383 2.9208 H 1 0.0000 47 H9 9.7997 -2.0488 3.0547 H 1 0.0000 48 H10 8.6642 0.6688 5.4638 H 1 0.0000 49 H11 10.3454 0.0850 5.4582 H 1 0.0000 50 H12 8.9995 -1.0785 5.5032 H 1 0.0000 51 H13 0.8482 5.1873 11.0387 H 1 0.0000 52 H14 -0.3054 2.5543 11.6123 H 1 0.0000 53 H15 -0.1810 3.8218 12.6841 H 1 0.0000 54 H16 -1.6405 3.8926 10.1833 H 1 0.0000 55 H17 -1.0769 5.3717 9.6628 H 1 0.0000 56 H18 1.9963 1.0715 6.1698 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_31 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 171.087459 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5170 6.5427 2.6515 C.3 1 0.0000 9 C7 -0.3557 6.2571 4.9917 C.3 1 0.0000 10 C8 -1.6454 6.5680 4.3093 C.2 1 0.0000 11 O1 -1.9683 7.7305 4.1149 O.2 1 0.0000 12 O2 -2.3776 5.6617 3.9426 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 3.7161 2.6264 2.0312 C.ar 1 0.0000 16 C10 4.0115 2.2666 0.7052 C.ar 1 0.0000 17 C11 3.1400 1.4402 -0.0123 C.ar 1 0.0000 18 C12 1.9704 0.9641 0.5847 C.ar 1 0.0000 19 C13 1.6795 1.3167 1.9074 C.ar 1 0.0000 20 C14 2.5433 2.1395 2.6327 C.ar 1 0.0000 21 C15 3.4547 1.0798 -1.3776 C.2 1 0.0000 22 N3 2.5671 1.0980 -2.3127 N.2 1 0.0000 23 C16 3.2263 0.7278 -3.4830 C.3 1 0.0000 24 C17 4.6934 0.5006 -3.1290 C.3 1 0.0000 25 N4 4.7151 0.6990 -1.7538 N.pl3 1 0.0000 26 C18 5.8332 0.5447 -0.8569 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 3.1385 5.2248 7.9477 C.ar 1 0.0000 29 C20 3.4505 6.5431 7.5750 C.ar 1 0.0000 30 C21 2.8962 7.6220 8.2723 C.ar 1 0.0000 31 C22 2.0265 7.3966 9.3419 C.ar 1 0.0000 32 C23 1.7108 6.0835 9.7089 C.ar 1 0.0000 33 C24 2.2572 5.0000 9.0184 C.ar 1 0.0000 34 C25 0.7923 5.8511 10.8356 C.3 1 0.0000 35 N5 1.3404 6.4527 12.0375 N.3 1 0.0000 36 N6 0.6289 4.4239 11.0401 N.3 1 0.0000 37 O5 4.2529 6.7574 6.5825 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3819 6.2620 2.0496 H 1 0.0000 40 H2 0.4415 7.6287 2.6942 H 1 0.0000 41 H3 -0.3870 6.1322 2.2025 H 1 0.0000 42 H4 -0.0626 7.0994 5.6179 H 1 0.0000 43 H5 -0.4765 5.3684 5.6104 H 1 0.0000 44 H6 3.1418 1.5212 -4.2257 H 1 0.0000 45 H7 2.7937 -0.1900 -3.8812 H 1 0.0000 46 H8 5.3357 1.2175 -3.6377 H 1 0.0000 47 H9 5.0056 -0.5121 -3.3828 H 1 0.0000 48 H10 5.5182 0.7763 0.1607 H 1 0.0000 49 H11 6.6328 1.2225 -1.1532 H 1 0.0000 50 H12 6.1934 -0.4833 -0.8998 H 1 0.0000 51 H13 -0.1751 6.2998 10.6129 H 1 0.0000 52 H14 2.2449 6.0325 12.2453 H 1 0.0000 53 H15 0.7032 6.2910 12.8173 H 1 0.0000 54 H16 1.5355 4.0035 11.2475 H 1 0.0000 55 H17 0.2447 4.0016 10.1940 H 1 0.0000 56 H18 4.3159 7.7225 6.5147 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_32 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 171.570459 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5371 6.5795 2.6643 C.3 1 0.0000 9 C7 -0.3759 6.2203 4.9788 C.3 1 0.0000 10 C8 -1.0934 4.9337 5.2139 C.2 1 0.0000 11 O1 -2.2652 4.8196 4.8860 O.2 1 0.0000 12 O2 -0.5102 3.9936 5.7316 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8310 4.5073 1.8968 C.ar 1 0.0000 16 C10 5.1032 4.2857 0.5360 C.ar 1 0.0000 17 C11 5.3825 5.3625 -0.3122 C.ar 1 0.0000 18 C12 5.3906 6.6672 0.1865 C.ar 1 0.0000 19 C13 5.1129 6.8889 1.5402 C.ar 1 0.0000 20 C14 4.8313 5.8213 2.3946 C.ar 1 0.0000 21 C15 5.6639 5.1199 -1.7104 C.2 1 0.0000 22 N3 5.4834 6.0237 -2.6122 N.2 1 0.0000 23 C16 5.8819 5.4543 -3.8197 C.3 1 0.0000 24 C17 6.3737 4.0412 -3.5187 C.3 1 0.0000 25 N4 6.1386 3.9149 -2.1549 N.pl3 1 0.0000 26 C18 6.3439 2.7523 -1.3274 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0480 4.3972 7.3037 C.ar 1 0.0000 29 C20 5.8742 3.6594 8.1680 C.ar 1 0.0000 30 C21 7.2504 3.9078 8.2094 C.ar 1 0.0000 31 C22 7.8135 4.8888 7.3897 C.ar 1 0.0000 32 C23 6.9914 5.6191 6.5241 C.ar 1 0.0000 33 C24 5.6171 5.3778 6.4740 C.ar 1 0.0000 34 C25 7.5897 6.6506 5.6608 C.3 1 0.0000 35 N5 6.6122 7.0860 4.6801 N.3 1 0.0000 36 N6 8.7465 6.0999 4.9795 N.3 1 0.0000 37 O5 5.3580 2.7470 8.9269 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.4154 6.3230 2.0709 H 1 0.0000 40 H2 0.4515 7.6632 2.7363 H 1 0.0000 41 H3 -0.3549 6.1747 2.1871 H 1 0.0000 42 H4 -1.0785 6.9672 4.6100 H 1 0.0000 43 H5 0.0660 6.5663 5.9127 H 1 0.0000 44 H6 6.6870 6.0417 -4.2614 H 1 0.0000 45 H7 5.0396 5.4154 -4.5104 H 1 0.0000 46 H8 7.4337 3.9379 -3.7439 H 1 0.0000 47 H9 5.8076 3.3007 -4.0830 H 1 0.0000 48 H10 6.0623 2.9826 -0.2998 H 1 0.0000 49 H11 7.3937 2.4636 -1.3607 H 1 0.0000 50 H12 5.7291 1.9312 -1.6966 H 1 0.0000 51 H13 7.8966 7.4997 6.2703 H 1 0.0000 52 H14 6.3259 6.2915 4.1104 H 1 0.0000 53 H15 7.0279 7.8005 4.0826 H 1 0.0000 54 H16 8.4589 5.3036 4.4095 H 1 0.0000 55 H17 9.4326 5.7929 5.6700 H 1 0.0000 56 H18 6.1060 2.3812 9.4237 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_33 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 172.898092 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.0625 5.7107 2.7810 C.3 1 0.0000 9 C7 0.2240 7.0899 4.8631 C.3 1 0.0000 10 C8 -0.8628 7.8550 4.1854 C.2 1 0.0000 11 O1 -1.9478 7.9878 4.7319 O.2 1 0.0000 12 O2 -0.6684 8.3506 3.0861 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1896 2.3569 3.2950 C.ar 1 0.0000 16 C10 6.3619 1.8360 2.7212 C.ar 1 0.0000 17 C11 6.9880 0.7197 3.2858 C.ar 1 0.0000 18 C12 6.4540 0.1153 4.4262 C.ar 1 0.0000 19 C13 5.2903 0.6379 5.0018 C.ar 1 0.0000 20 C14 4.6588 1.7526 4.4471 C.ar 1 0.0000 21 C15 8.1928 0.1920 2.6832 C.2 1 0.0000 22 N3 8.5775 -1.0241 2.8730 N.2 1 0.0000 23 C16 9.7418 -1.1856 2.1250 C.3 1 0.0000 24 C17 10.0098 0.1334 1.4056 C.3 1 0.0000 25 N4 8.9930 0.9556 1.8761 N.pl3 1 0.0000 26 C18 8.7843 2.3533 1.5908 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0038 4.5735 7.3411 C.ar 1 0.0000 29 C20 5.4325 5.7026 6.6232 C.ar 1 0.0000 30 C21 6.7685 6.1125 6.6873 C.ar 1 0.0000 31 C22 7.6854 5.4042 7.4677 C.ar 1 0.0000 32 C23 7.2569 4.2834 8.1878 C.ar 1 0.0000 33 C24 5.9254 3.8671 8.1319 C.ar 1 0.0000 34 C25 8.2264 3.5412 9.0103 C.3 1 0.0000 35 N5 8.8290 4.4415 9.9764 N.3 1 0.0000 36 N6 9.2597 2.9854 8.1567 N.3 1 0.0000 37 O5 4.5862 6.3645 5.9016 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.4204 4.8809 2.2637 H 1 0.0000 40 H2 -0.0719 6.5863 2.1329 H 1 0.0000 41 H3 -1.0855 5.4347 3.0350 H 1 0.0000 42 H4 1.0597 7.7558 5.0766 H 1 0.0000 43 H5 -0.1535 6.6696 5.7948 H 1 0.0000 44 H6 9.6093 -1.9858 1.3968 H 1 0.0000 45 H7 10.5774 -1.4271 2.7820 H 1 0.0000 46 H8 9.9462 0.0118 0.3257 H 1 0.0000 47 H9 10.9888 0.5323 1.6701 H 1 0.0000 48 H10 7.8959 2.7034 2.1165 H 1 0.0000 49 H11 8.6493 2.4889 0.5184 H 1 0.0000 50 H12 9.6511 2.9246 1.9233 H 1 0.0000 51 H13 7.7147 2.7349 9.5343 H 1 0.0000 52 H14 9.3076 5.1951 9.4857 H 1 0.0000 53 H15 9.5005 3.9262 10.5456 H 1 0.0000 54 H16 9.7382 3.7409 7.6649 H 1 0.0000 55 H17 8.8348 2.3536 7.4769 H 1 0.0000 56 H18 5.1015 7.0859 5.5091 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_34 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 172.983749 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.4604 7.3269 4.5809 C.3 1 0.0000 9 C7 -0.2978 5.4741 3.0604 C.3 1 0.0000 10 C8 -1.4771 6.3847 2.9855 C.2 1 0.0000 11 O1 -1.8519 6.8102 1.9029 O.2 1 0.0000 12 O2 -2.0697 6.7035 4.0049 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7349 4.4789 1.8385 C.ar 1 0.0000 16 C10 5.1419 4.2140 0.5197 C.ar 1 0.0000 17 C11 5.3232 5.2638 -0.3870 C.ar 1 0.0000 18 C12 5.0986 6.5837 0.0108 C.ar 1 0.0000 19 C13 4.6866 6.8473 1.3221 C.ar 1 0.0000 20 C14 4.5012 5.8067 2.2341 C.ar 1 0.0000 21 C15 5.7453 4.9772 -1.7408 C.2 1 0.0000 22 N3 6.3532 5.8514 -2.4682 N.2 1 0.0000 23 C16 6.6292 5.2245 -3.6815 C.3 1 0.0000 24 C17 6.1150 3.7909 -3.5829 C.3 1 0.0000 25 N4 5.5228 3.7595 -2.3262 N.pl3 1 0.0000 26 C18 4.8022 2.6697 -1.7166 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.6491 3.1729 7.2382 C.ar 1 0.0000 29 C20 5.9248 3.4032 7.7799 C.ar 1 0.0000 30 C21 6.8999 2.4010 7.7363 C.ar 1 0.0000 31 C22 6.6115 1.1631 7.1567 C.ar 1 0.0000 32 C23 5.3387 0.9317 6.6230 C.ar 1 0.0000 33 C24 4.3580 1.9246 6.6630 C.ar 1 0.0000 34 C25 5.0389 -0.3751 6.0148 C.3 1 0.0000 35 N5 3.6489 -0.4062 5.5980 N.3 1 0.0000 36 N6 5.2765 -1.4266 6.9860 N.3 1 0.0000 37 O5 6.1959 4.5471 8.3214 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.2870 7.5621 5.2522 H 1 0.0000 40 H2 -0.4738 7.3271 5.1415 H 1 0.0000 41 H3 0.4105 8.0746 3.7898 H 1 0.0000 42 H4 -0.6185 4.4899 3.4011 H 1 0.0000 43 H5 0.1579 5.3872 2.0746 H 1 0.0000 44 H6 7.7039 5.2220 -3.8641 H 1 0.0000 45 H7 6.1239 5.7455 -4.4946 H 1 0.0000 46 H8 6.9326 3.0750 -3.6479 H 1 0.0000 47 H9 5.3849 3.5818 -4.3643 H 1 0.0000 48 H10 4.4641 2.9671 -0.7238 H 1 0.0000 49 H11 5.4567 1.8029 -1.6333 H 1 0.0000 50 H12 3.9393 2.4160 -2.3326 H 1 0.0000 51 H13 5.6819 -0.5276 5.1488 H 1 0.0000 52 H14 3.0482 -0.2637 6.4084 H 1 0.0000 53 H15 3.4424 -1.3120 5.1769 H 1 0.0000 54 H16 4.6750 -1.2828 7.7979 H 1 0.0000 55 H17 6.2539 -1.4030 7.2794 H 1 0.0000 56 H18 7.1159 4.4723 8.6182 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_35 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 173.107522 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0977 6.9391 4.9565 C.3 1 0.0000 9 C7 0.0652 5.8626 2.6851 C.3 1 0.0000 10 C8 0.7295 6.7855 1.7194 C.2 1 0.0000 11 O1 0.0986 7.2391 0.7761 O.2 1 0.0000 12 O2 1.9025 7.0899 1.8720 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1718 2.3436 3.2884 C.ar 1 0.0000 16 C10 6.2923 1.7628 2.6701 C.ar 1 0.0000 17 C11 6.8997 0.6331 3.2286 C.ar 1 0.0000 18 C12 6.3986 0.0748 4.4067 C.ar 1 0.0000 19 C13 5.2869 0.6570 5.0264 C.ar 1 0.0000 20 C14 4.6745 1.7854 4.4782 C.ar 1 0.0000 21 C15 8.0508 0.0436 2.5802 C.2 1 0.0000 22 N3 8.8615 0.7397 1.8584 N.2 1 0.0000 23 C16 9.8524 -0.1398 1.4271 C.3 1 0.0000 24 C17 9.5417 -1.5084 2.0269 C.3 1 0.0000 25 N4 8.3444 -1.2888 2.6972 N.pl3 1 0.0000 26 C18 7.5343 -2.2543 3.3971 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5676 3.6530 7.8798 C.ar 1 0.0000 29 C20 2.1858 4.1057 9.1539 C.ar 1 0.0000 30 C21 1.0494 3.5790 9.7771 C.ar 1 0.0000 31 C22 0.2844 2.6016 9.1362 C.ar 1 0.0000 32 C23 0.6612 2.1555 7.8644 C.ar 1 0.0000 33 C24 1.7925 2.6759 7.2331 C.ar 1 0.0000 34 C25 -0.1493 1.1266 7.1921 C.3 1 0.0000 35 N5 -1.4953 1.6297 6.9875 N.3 1 0.0000 36 N6 -0.1986 -0.0659 8.0173 N.3 1 0.0000 37 O5 2.8890 5.0138 9.7505 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.6850 6.9181 5.8752 H 1 0.0000 40 H2 -0.9281 6.6439 5.1747 H 1 0.0000 41 H3 0.1063 7.9469 4.5425 H 1 0.0000 42 H4 -0.9960 6.1023 2.7470 H 1 0.0000 43 H5 0.1867 4.8338 2.3474 H 1 0.0000 44 H6 10.8293 0.2025 1.7685 H 1 0.0000 45 H7 9.8490 -0.2016 0.3389 H 1 0.0000 46 H8 10.3239 -1.8218 2.7162 H 1 0.0000 47 H9 9.4209 -2.2598 1.2472 H 1 0.0000 48 H10 6.6570 -1.7596 3.8141 H 1 0.0000 49 H11 8.1163 -2.7017 4.2019 H 1 0.0000 50 H12 7.2160 -3.0321 2.7027 H 1 0.0000 51 H13 0.2989 0.8845 6.2292 H 1 0.0000 52 H14 -1.9139 1.8557 7.8883 H 1 0.0000 53 H15 -2.0558 0.9160 6.5217 H 1 0.0000 54 H16 -0.6174 0.1615 8.9198 H 1 0.0000 55 H17 0.7485 -0.4181 8.1617 H 1 0.0000 56 H18 2.4411 5.1615 10.5976 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_36 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 173.280160 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.4384 7.3079 4.6137 C.3 1 0.0000 9 C7 -0.2758 5.4931 3.0276 C.3 1 0.0000 10 C8 -0.8367 4.2049 3.5289 C.2 1 0.0000 11 O1 -0.7281 3.9105 4.7101 O.2 1 0.0000 12 O2 -1.4063 3.4453 2.7605 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3103 2.4580 3.3341 C.ar 1 0.0000 16 C10 4.8567 1.8476 4.5159 C.ar 1 0.0000 17 C11 5.6186 0.8489 5.1316 C.ar 1 0.0000 18 C12 6.8355 0.4486 4.5749 C.ar 1 0.0000 19 C13 7.2842 1.0514 3.3942 C.ar 1 0.0000 20 C14 6.5306 2.0478 2.7711 C.ar 1 0.0000 21 C15 5.1412 0.2309 6.3494 C.2 1 0.0000 22 N3 5.9458 -0.2626 7.2280 N.2 1 0.0000 23 C16 5.1461 -0.7379 8.2652 C.3 1 0.0000 24 C17 3.6958 -0.4319 7.9015 C.3 1 0.0000 25 N4 3.8060 0.1357 6.6379 N.pl3 1 0.0000 26 C18 2.7403 0.5592 5.7640 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0571 3.9858 7.2423 C.ar 1 0.0000 29 C20 5.7007 3.2722 8.2672 C.ar 1 0.0000 30 C21 7.0894 3.1041 8.2435 C.ar 1 0.0000 31 C22 7.8458 3.6418 7.1994 C.ar 1 0.0000 32 C23 7.2038 4.3471 6.1753 C.ar 1 0.0000 33 C24 5.8183 4.5189 6.1887 C.ar 1 0.0000 34 C25 8.0050 4.9103 5.0761 C.3 1 0.0000 35 N5 8.7916 3.8559 4.4625 N.3 1 0.0000 36 N6 8.8912 5.9336 5.5985 N.3 1 0.0000 37 O5 5.0041 2.7688 9.2349 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.2505 7.5306 5.3067 H 1 0.0000 40 H2 -0.5059 7.2846 5.1566 H 1 0.0000 41 H3 0.3966 8.0774 3.8434 H 1 0.0000 42 H4 0.2315 5.3246 2.0780 H 1 0.0000 43 H5 -1.0832 6.2110 2.8864 H 1 0.0000 44 H6 5.4086 -0.2381 9.1977 H 1 0.0000 45 H7 5.2817 -1.8134 8.3788 H 1 0.0000 46 H8 3.2531 0.2687 8.6075 H 1 0.0000 47 H9 3.0990 -1.3430 7.8699 H 1 0.0000 48 H10 3.1629 0.9629 4.8438 H 1 0.0000 49 H11 2.1477 1.3271 6.2595 H 1 0.0000 50 H12 2.1048 -0.2943 5.5272 H 1 0.0000 51 H13 7.3413 5.3490 4.3320 H 1 0.0000 52 H14 9.4121 3.4463 5.1588 H 1 0.0000 53 H15 9.3462 4.2474 3.7012 H 1 0.0000 54 H16 9.5121 5.5226 6.2965 H 1 0.0000 55 H17 8.3372 6.6738 6.0309 H 1 0.0000 56 H18 5.6516 2.3316 9.8090 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_37 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 174.473978 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.0374 5.7395 2.7594 C.3 1 0.0000 9 C7 0.1989 7.0611 4.8847 C.3 1 0.0000 10 C8 -0.9921 7.7257 4.2802 C.2 1 0.0000 11 O1 -0.9164 8.8842 3.8985 O.2 1 0.0000 12 O2 -2.0420 7.1123 4.1644 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7733 4.4913 1.8613 C.ar 1 0.0000 16 C10 4.7115 5.8197 2.3160 C.ar 1 0.0000 17 C11 4.9104 6.8802 1.4255 C.ar 1 0.0000 18 C12 5.1745 6.6269 0.0775 C.ar 1 0.0000 19 C13 5.2429 5.3041 -0.3742 C.ar 1 0.0000 20 C14 5.0476 4.2387 0.5065 C.ar 1 0.0000 21 C15 4.8411 8.2429 1.9064 C.2 1 0.0000 22 N3 5.0723 8.5471 3.1379 N.2 1 0.0000 23 C16 4.9461 9.9318 3.2275 C.3 1 0.0000 24 C17 4.6231 10.4528 1.8298 C.3 1 0.0000 25 N4 4.5261 9.2875 1.0791 N.pl3 1 0.0000 26 C18 4.1658 9.1601 -0.3111 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0463 3.9174 7.2354 C.ar 1 0.0000 29 C20 5.6307 3.0329 8.1575 C.ar 1 0.0000 30 C21 7.0089 2.7944 8.1284 C.ar 1 0.0000 31 C22 7.8136 3.4315 7.1807 C.ar 1 0.0000 32 C23 7.2305 4.3074 6.2583 C.ar 1 0.0000 33 C24 5.8558 4.5509 6.2778 C.ar 1 0.0000 34 C25 8.0823 4.9750 5.2603 C.3 1 0.0000 35 N5 8.4757 6.2808 5.7573 N.3 1 0.0000 36 N6 7.3441 5.1313 4.0210 N.3 1 0.0000 37 O5 4.8891 2.4373 9.0351 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.4620 4.9287 2.2279 H 1 0.0000 40 H2 -0.0424 6.6331 2.1363 H 1 0.0000 41 H3 -1.0625 5.4481 2.9864 H 1 0.0000 42 H4 0.9898 7.7959 5.0333 H 1 0.0000 43 H5 -0.0764 6.6237 5.8439 H 1 0.0000 44 H6 5.8799 10.3694 3.5806 H 1 0.0000 45 H7 4.1410 10.1898 3.9155 H 1 0.0000 46 H8 5.4197 11.0937 1.4558 H 1 0.0000 47 H9 3.6815 11.0012 1.8238 H 1 0.0000 48 H10 4.1827 8.1082 -0.5966 H 1 0.0000 49 H11 4.8766 9.7144 -0.9228 H 1 0.0000 50 H12 3.1638 9.5613 -0.4643 H 1 0.0000 51 H13 8.9711 4.3713 5.0807 H 1 0.0000 52 H14 7.6442 6.8449 5.9248 H 1 0.0000 53 H15 9.0658 6.7423 5.0650 H 1 0.0000 54 H16 6.5108 5.6959 4.1897 H 1 0.0000 55 H17 7.0668 4.2126 3.6730 H 1 0.0000 56 H18 5.5010 1.8892 9.5501 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_38 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 174.711856 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4729 5.3568 3.3940 C.3 1 0.0000 9 C7 0.6349 7.4447 4.2502 C.3 1 0.0000 10 C8 1.5714 8.1394 3.3197 C.2 1 0.0000 11 O1 1.5883 7.8403 2.1349 O.2 1 0.0000 12 O2 2.3195 9.0084 3.7405 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.7845 3.1817 3.3168 C.ar 1 0.0000 16 C10 6.5330 2.0617 2.9165 C.ar 1 0.0000 17 C11 7.7657 1.7854 3.5176 C.ar 1 0.0000 18 C12 8.2635 2.6224 4.5190 C.ar 1 0.0000 19 C13 7.5214 3.7417 4.9130 C.ar 1 0.0000 20 C14 6.2910 4.0271 4.3183 C.ar 1 0.0000 21 C15 8.5246 0.6274 3.0981 C.2 1 0.0000 22 N3 9.7933 0.6843 2.8746 N.2 1 0.0000 23 C16 10.1854 -0.6059 2.5240 C.3 1 0.0000 24 C17 8.9467 -1.4949 2.5933 C.3 1 0.0000 25 N4 7.9371 -0.5958 2.9148 N.pl3 1 0.0000 26 C18 6.5258 -0.8613 3.0423 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.8007 3.3474 7.2214 C.ar 1 0.0000 29 C20 4.7792 2.1654 6.4621 C.ar 1 0.0000 30 C21 5.9028 1.3328 6.4232 C.ar 1 0.0000 31 C22 7.0551 1.6719 7.1364 C.ar 1 0.0000 32 C23 7.0786 2.8524 7.8874 C.ar 1 0.0000 33 C24 5.9633 3.6911 7.9314 C.ar 1 0.0000 34 C25 8.2960 3.2065 8.6358 C.3 1 0.0000 35 N5 9.4289 3.2356 7.7289 N.3 1 0.0000 36 N6 8.5311 2.2187 9.6723 N.3 1 0.0000 37 O5 3.7154 1.8486 5.7966 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.2609 4.2931 3.2806 H 1 0.0000 40 H2 -0.6707 5.7937 2.4158 H 1 0.0000 41 H3 -1.3447 5.4874 4.0343 H 1 0.0000 42 H4 0.9352 7.6367 5.2800 H 1 0.0000 43 H5 -0.3774 7.8153 4.0914 H 1 0.0000 44 H6 10.9420 -0.9680 3.2201 H 1 0.0000 45 H7 10.5904 -0.6113 1.5121 H 1 0.0000 46 H8 9.0523 -2.2562 3.3643 H 1 0.0000 47 H9 8.7532 -1.9730 1.6335 H 1 0.0000 48 H10 6.0045 0.0594 3.3045 H 1 0.0000 49 H11 6.3650 -1.6048 3.8219 H 1 0.0000 50 H12 6.1408 -1.2387 2.0948 H 1 0.0000 51 H13 8.1689 4.1880 9.0907 H 1 0.0000 52 H14 9.5474 2.3174 7.3040 H 1 0.0000 53 H15 10.2717 3.4810 8.2485 H 1 0.0000 54 H16 8.6489 1.2989 9.2459 H 1 0.0000 55 H17 7.7333 2.1980 10.3086 H 1 0.0000 56 H18 3.9329 1.0107 5.3600 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_39 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 175.045220 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4998 5.9729 4.8503 C.3 1 0.0000 9 C7 0.6627 6.8294 2.7925 C.3 1 0.0000 10 C8 1.5981 7.9788 2.9639 C.2 1 0.0000 11 O1 1.3388 9.0582 2.4526 O.2 1 0.0000 12 O2 2.6216 7.8428 3.6165 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9689 2.2174 3.1998 C.ar 1 0.0000 16 C10 4.4370 1.7025 4.3944 C.ar 1 0.0000 17 C11 4.8546 0.4561 4.8731 C.ar 1 0.0000 18 C12 5.8020 -0.2877 4.1659 C.ar 1 0.0000 19 C13 6.3268 0.2217 2.9727 C.ar 1 0.0000 20 C14 5.9155 1.4637 2.4856 C.ar 1 0.0000 21 C15 4.3011 -0.0608 6.1057 C.2 1 0.0000 22 N3 4.8903 -0.9833 6.7873 N.2 1 0.0000 23 C16 4.0966 -1.2048 7.9107 C.3 1 0.0000 24 C17 2.9168 -0.2396 7.8347 C.3 1 0.0000 25 N4 3.1187 0.4018 6.6185 N.pl3 1 0.0000 26 C18 2.2682 1.3769 5.9826 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0687 4.1695 7.2654 C.ar 1 0.0000 29 C20 5.7848 3.4233 8.2163 C.ar 1 0.0000 30 C21 7.1837 3.4413 8.2174 C.ar 1 0.0000 31 C22 7.8786 4.1988 7.2716 C.ar 1 0.0000 32 C23 7.1652 4.9369 6.3205 C.ar 1 0.0000 33 C24 5.7692 4.9243 6.3097 C.ar 1 0.0000 34 C25 7.9021 5.7322 5.3245 C.3 1 0.0000 35 N5 6.9680 6.5515 4.5741 N.3 1 0.0000 36 N6 8.6026 4.8426 4.4173 N.3 1 0.0000 37 O5 5.1458 2.7169 9.0925 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3063 5.3147 5.6980 H 1 0.0000 40 H2 -1.3492 5.5941 4.2830 H 1 0.0000 41 H3 -0.7222 6.9762 5.2126 H 1 0.0000 42 H4 -0.3454 7.2033 2.6158 H 1 0.0000 43 H5 0.9807 6.2251 1.9435 H 1 0.0000 44 H6 4.6723 -1.0172 8.8171 H 1 0.0000 45 H7 3.7355 -2.2332 7.9162 H 1 0.0000 46 H8 2.9368 0.4708 8.6593 H 1 0.0000 47 H9 1.9693 -0.7775 7.8403 H 1 0.0000 48 H10 2.7118 1.6843 5.0355 H 1 0.0000 49 H11 2.1612 2.2445 6.6326 H 1 0.0000 50 H12 1.2877 0.9377 5.7981 H 1 0.0000 51 H13 8.6211 6.3733 5.8330 H 1 0.0000 52 H14 6.2960 5.9514 4.0987 H 1 0.0000 53 H15 7.4796 7.1020 3.8844 H 1 0.0000 54 H16 7.9288 4.2412 3.9419 H 1 0.0000 55 H17 9.2582 4.2660 4.9461 H 1 0.0000 56 H18 5.8363 2.2993 9.6299 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_40 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 175.665002 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4047 6.1671 4.9565 C.3 1 0.0000 9 C7 0.5677 6.6352 2.6860 C.3 1 0.0000 10 C8 0.2977 5.5856 1.6608 C.2 1 0.0000 11 O1 0.2186 4.4126 1.9945 O.2 1 0.0000 12 O2 0.1535 5.8978 0.4888 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9266 4.5267 1.9595 C.ar 1 0.0000 16 C10 4.6949 5.8359 2.4149 C.ar 1 0.0000 17 C11 5.0507 6.9321 1.6218 C.ar 1 0.0000 18 C12 5.6413 6.7338 0.3717 C.ar 1 0.0000 19 C13 5.8784 5.4303 -0.0791 C.ar 1 0.0000 20 C14 5.5287 4.3297 0.7053 C.ar 1 0.0000 21 C15 4.8040 8.2744 2.1015 C.2 1 0.0000 22 N3 5.2205 8.6775 3.2534 N.2 1 0.0000 23 C16 4.8327 10.0112 3.3632 C.3 1 0.0000 24 C17 4.1231 10.3893 2.0660 C.3 1 0.0000 25 N4 4.1134 9.1937 1.3577 N.pl3 1 0.0000 26 C18 3.5037 8.9302 0.0782 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5071 4.1719 7.9708 C.ar 1 0.0000 29 C20 2.3556 5.0000 9.0956 C.ar 1 0.0000 30 C21 1.1548 5.0002 9.8135 C.ar 1 0.0000 31 C22 0.0968 4.1794 9.4156 C.ar 1 0.0000 32 C23 0.2455 3.3595 8.2913 C.ar 1 0.0000 33 C24 1.4391 3.3532 7.5670 C.ar 1 0.0000 34 C25 -0.8730 2.4977 7.8747 C.3 1 0.0000 35 N5 -2.0823 3.2936 7.7690 N.3 1 0.0000 36 N6 -1.0683 1.4491 8.8585 N.3 1 0.0000 37 O5 3.3315 5.7650 9.4663 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1485 5.6368 5.8744 H 1 0.0000 40 H2 -1.3224 5.7519 4.5415 H 1 0.0000 41 H3 -0.5499 7.2244 5.1760 H 1 0.0000 42 H4 1.5024 7.1431 2.4500 H 1 0.0000 43 H5 -0.2479 7.3576 2.6906 H 1 0.0000 44 H6 5.7088 10.6439 3.5055 H 1 0.0000 45 H7 4.1544 10.1347 4.2074 H 1 0.0000 46 H8 4.6735 11.1585 1.5270 H 1 0.0000 47 H9 3.1087 10.7363 2.2608 H 1 0.0000 48 H10 3.6772 7.8908 -0.2006 H 1 0.0000 49 H11 3.9401 9.5861 -0.6741 H 1 0.0000 50 H12 2.4311 9.1140 0.1428 H 1 0.0000 51 H13 -0.6456 2.0514 6.9074 H 1 0.0000 52 H14 -2.2945 3.7105 8.6739 H 1 0.0000 53 H15 -2.8565 2.6955 7.4803 H 1 0.0000 54 H16 -1.2801 1.8676 9.7649 H 1 0.0000 55 H17 -0.2170 0.8910 8.9330 H 1 0.0000 56 H18 3.0006 6.2325 10.2486 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_41 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 175.755283 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5170 6.5427 2.6515 C.3 1 0.0000 9 C7 -0.3557 6.2571 4.9917 C.3 1 0.0000 10 C8 -1.5985 6.7331 4.3176 C.2 1 0.0000 11 O1 -2.6048 6.0397 4.3326 O.2 1 0.0000 12 O2 -1.6120 7.8159 3.7527 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.2422 2.3986 3.3133 C.ar 1 0.0000 16 C10 4.7700 1.8222 4.5049 C.ar 1 0.0000 17 C11 5.4634 0.7625 5.0992 C.ar 1 0.0000 18 C12 6.6296 0.2671 4.5114 C.ar 1 0.0000 19 C13 7.0963 0.8363 3.3211 C.ar 1 0.0000 20 C14 6.4108 1.8931 2.7191 C.ar 1 0.0000 21 C15 4.9678 0.1803 6.3274 C.2 1 0.0000 22 N3 3.7358 -0.1727 6.4696 N.2 1 0.0000 23 C16 3.6306 -0.7131 7.7495 C.3 1 0.0000 24 C17 5.0192 -0.6664 8.3811 C.3 1 0.0000 25 N4 5.7808 -0.0290 7.4092 N.pl3 1 0.0000 26 C18 7.1681 0.3555 7.4860 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 3.6228 5.4126 7.8413 C.ar 1 0.0000 29 C20 3.5363 5.5507 9.2369 C.ar 1 0.0000 30 C21 3.4544 6.8220 9.8150 C.ar 1 0.0000 31 C22 3.4609 7.9633 9.0096 C.ar 1 0.0000 32 C23 3.5536 7.8258 7.6201 C.ar 1 0.0000 33 C24 3.6376 6.5618 7.0332 C.ar 1 0.0000 34 C25 3.5621 9.0317 6.7755 C.3 1 0.0000 35 N5 4.7398 9.8245 7.0777 N.3 1 0.0000 36 N6 2.3700 9.8157 7.0396 N.3 1 0.0000 37 O5 3.5336 4.4966 9.9878 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3819 6.2620 2.0496 H 1 0.0000 40 H2 0.4415 7.6287 2.6942 H 1 0.0000 41 H3 -0.3870 6.1322 2.2025 H 1 0.0000 42 H4 -0.0089 7.0150 5.6936 H 1 0.0000 43 H5 -0.5644 5.3322 5.5285 H 1 0.0000 44 H6 3.2832 -1.7446 7.6915 H 1 0.0000 45 H7 2.9312 -0.1273 8.3460 H 1 0.0000 46 H8 5.3953 -1.6690 8.5774 H 1 0.0000 47 H9 5.0092 -0.0933 9.3078 H 1 0.0000 48 H10 7.4647 0.8367 6.5539 H 1 0.0000 49 H11 7.7819 -0.5294 7.6495 H 1 0.0000 50 H12 7.3062 1.0518 8.3134 H 1 0.0000 51 H13 3.5800 8.7390 5.7264 H 1 0.0000 52 H14 4.7223 10.0981 8.0588 H 1 0.0000 53 H15 4.7445 10.6596 6.4920 H 1 0.0000 54 H16 2.3529 10.0887 8.0229 H 1 0.0000 55 H17 1.5425 9.2568 6.8281 H 1 0.0000 56 H18 3.4677 4.8345 10.8941 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_42 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 176.643456 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.2982 7.1718 4.7893 C.3 1 0.0000 9 C7 -0.1355 5.6295 2.8521 C.3 1 0.0000 10 C8 -0.7285 4.2826 3.0963 C.2 1 0.0000 11 O1 -0.2020 3.5191 3.8923 O.2 1 0.0000 12 O2 -1.7409 3.9431 2.5034 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.6391 4.4415 1.7850 C.ar 1 0.0000 16 C10 4.6443 4.1175 0.4175 C.ar 1 0.0000 17 C11 4.7290 5.1278 -0.5465 C.ar 1 0.0000 18 C12 4.8063 6.4670 -0.1574 C.ar 1 0.0000 19 C13 4.7942 6.7903 1.2042 C.ar 1 0.0000 20 C14 4.7084 5.7899 2.1741 C.ar 1 0.0000 21 C15 4.7363 4.7801 -1.9508 C.2 1 0.0000 22 N3 4.3102 5.5900 -2.8592 N.2 1 0.0000 23 C16 4.4948 4.9406 -4.0780 C.3 1 0.0000 24 C17 5.1396 3.5892 -3.7829 C.3 1 0.0000 25 N4 5.1974 3.5695 -2.3946 N.pl3 1 0.0000 26 C18 5.6516 2.4971 -1.5448 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0438 4.4196 7.3080 C.ar 1 0.0000 29 C20 5.7746 4.1993 8.4877 C.ar 1 0.0000 30 C21 7.1460 4.4727 8.5280 C.ar 1 0.0000 31 C22 7.7994 4.9637 7.3952 C.ar 1 0.0000 32 C23 7.0727 5.1770 6.2184 C.ar 1 0.0000 33 C24 5.7041 4.9057 6.1672 C.ar 1 0.0000 34 C25 7.7661 5.6928 5.0266 C.3 1 0.0000 35 N5 8.8848 4.8253 4.7055 N.3 1 0.0000 36 N6 8.2541 7.0331 5.2930 N.3 1 0.0000 37 O5 5.1747 3.7410 9.5389 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.0178 7.3045 5.5979 H 1 0.0000 40 H2 -0.6952 7.0174 5.2092 H 1 0.0000 41 H3 0.2928 8.0600 4.1582 H 1 0.0000 42 H4 0.4907 5.5957 1.9609 H 1 0.0000 43 H5 -0.9332 6.3577 2.7088 H 1 0.0000 44 H6 5.1478 5.5315 -4.7203 H 1 0.0000 45 H7 3.5346 4.7942 -4.5724 H 1 0.0000 46 H8 6.1362 3.5264 -4.2166 H 1 0.0000 47 H9 4.5261 2.7715 -4.1602 H 1 0.0000 48 H10 5.5692 2.8000 -0.5009 H 1 0.0000 49 H11 6.6908 2.2660 -1.7755 H 1 0.0000 50 H12 5.0361 1.6136 -1.7156 H 1 0.0000 51 H13 7.0728 5.7183 4.1868 H 1 0.0000 52 H14 9.5328 4.8022 5.4912 H 1 0.0000 53 H15 9.3643 5.1838 3.8797 H 1 0.0000 54 H16 8.9027 7.0092 6.0806 H 1 0.0000 55 H17 7.4669 7.6420 5.5199 H 1 0.0000 56 H18 5.8677 3.6727 10.2134 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_43 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 177.796948 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.0874 5.6828 2.8039 C.3 1 0.0000 9 C7 0.2489 7.1179 4.8402 C.3 1 0.0000 10 C8 -0.8606 7.8582 4.1719 C.2 1 0.0000 11 O1 -1.4615 7.3456 3.2393 O.2 1 0.0000 12 O2 -1.1704 8.9750 4.5574 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7733 4.4913 1.8613 C.ar 1 0.0000 16 C10 4.8157 5.8141 2.3340 C.ar 1 0.0000 17 C11 5.0143 6.8753 1.4442 C.ar 1 0.0000 18 C12 5.1748 6.6281 0.0789 C.ar 1 0.0000 19 C13 5.1395 5.3103 -0.3912 C.ar 1 0.0000 20 C14 4.9435 4.2442 0.4885 C.ar 1 0.0000 21 C15 5.0529 8.2324 1.9439 C.2 1 0.0000 22 N3 5.7657 8.5661 2.9654 N.2 1 0.0000 23 C16 5.5834 9.9368 3.1366 C.3 1 0.0000 24 C17 4.6529 10.4166 2.0260 C.3 1 0.0000 25 N4 4.3337 9.2401 1.3589 N.pl3 1 0.0000 26 C18 3.4230 9.0707 0.2541 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.4711 3.0270 7.2663 C.ar 1 0.0000 29 C20 5.5724 2.9203 8.1323 C.ar 1 0.0000 30 C21 6.3700 1.7710 8.1189 C.ar 1 0.0000 31 C22 6.0758 0.7201 7.2469 C.ar 1 0.0000 32 C23 4.9750 0.8239 6.3890 C.ar 1 0.0000 33 C24 4.1717 1.9658 6.3957 C.ar 1 0.0000 34 C25 4.6678 -0.2870 5.4731 C.3 1 0.0000 35 N5 3.4655 0.0248 4.7221 N.3 1 0.0000 36 N6 4.4588 -1.5017 6.2389 N.3 1 0.0000 37 O5 5.8471 3.8896 8.9447 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.3791 4.8345 2.3017 H 1 0.0000 40 H2 -0.1018 6.5397 2.1314 H 1 0.0000 41 H3 -1.1077 5.4229 3.0844 H 1 0.0000 42 H4 1.0893 7.7918 5.0047 H 1 0.0000 43 H5 -0.0980 6.7287 5.7970 H 1 0.0000 44 H6 6.5415 10.4520 3.0671 H 1 0.0000 45 H7 5.1340 10.1352 4.1095 H 1 0.0000 46 H8 5.1599 11.1163 1.3638 H 1 0.0000 47 H9 3.7605 10.8867 2.4382 H 1 0.0000 48 H10 3.3971 8.0209 -0.0386 H 1 0.0000 49 H11 3.7575 9.6748 -0.5883 H 1 0.0000 50 H12 2.4244 9.3878 0.5553 H 1 0.0000 51 H13 5.5000 -0.4296 4.7847 H 1 0.0000 52 H14 2.6877 0.1578 5.3665 H 1 0.0000 53 H15 3.2537 -0.7456 4.0880 H 1 0.0000 54 H16 3.6799 -1.3674 6.8847 H 1 0.0000 55 H17 5.3043 -1.7193 6.7676 H 1 0.0000 56 H18 6.6323 3.5944 9.4308 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_44 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 178.293485 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.6375 5.5763 4.4405 C.3 1 0.0000 9 C7 0.8002 7.2259 3.2030 C.3 1 0.0000 10 C8 -0.2896 8.1765 3.5693 C.2 1 0.0000 11 O1 -1.2207 8.3634 2.8001 O.2 1 0.0000 12 O2 -0.2534 8.7663 4.6383 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8118 4.5024 1.8848 C.ar 1 0.0000 16 C10 4.7662 4.3174 0.4924 C.ar 1 0.0000 17 C11 5.0262 5.3875 -0.3704 C.ar 1 0.0000 18 C12 5.3309 6.6492 0.1456 C.ar 1 0.0000 19 C13 5.3697 6.8353 1.5321 C.ar 1 0.0000 20 C14 5.1101 5.7744 2.4017 C.ar 1 0.0000 21 C15 4.9787 5.1825 -1.8017 C.2 1 0.0000 22 N3 5.7077 5.8667 -2.6161 N.2 1 0.0000 23 C16 5.4245 5.3840 -3.8920 C.3 1 0.0000 24 C17 4.4098 4.2543 -3.7387 C.3 1 0.0000 25 N4 4.1558 4.2487 -2.3725 N.pl3 1 0.0000 26 C18 3.2129 3.4292 -1.6530 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.3135 2.9339 7.2963 C.ar 1 0.0000 29 C20 3.9267 1.9242 6.3991 C.ar 1 0.0000 30 C21 4.5514 0.6730 6.4350 C.ar 1 0.0000 31 C22 5.5661 0.4192 7.3608 C.ar 1 0.0000 32 C23 5.9558 1.4270 8.2500 C.ar 1 0.0000 33 C24 5.3399 2.6797 8.2213 C.ar 1 0.0000 34 C25 7.0271 1.1554 9.2227 C.3 1 0.0000 35 N5 8.2207 0.7240 8.5184 N.3 1 0.0000 36 N6 6.5992 0.1110 10.1346 N.3 1 0.0000 37 O5 2.9895 2.1554 5.5369 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.5346 4.6567 5.0175 H 1 0.0000 40 H2 -1.2723 5.3924 3.5745 H 1 0.0000 41 H3 -1.0871 6.3484 5.0642 H 1 0.0000 42 H4 0.7252 6.9760 2.1450 H 1 0.0000 43 H5 1.7672 7.6877 3.4001 H 1 0.0000 44 H6 6.3343 5.0055 -4.3581 H 1 0.0000 45 H7 5.0049 6.1794 -4.5078 H 1 0.0000 46 H8 4.8291 3.3031 -4.0623 H 1 0.0000 47 H9 3.5021 4.4634 -4.3041 H 1 0.0000 48 H10 3.2578 3.6698 -0.5907 H 1 0.0000 49 H11 3.4599 2.3783 -1.7984 H 1 0.0000 50 H12 2.2068 3.6213 -2.0261 H 1 0.0000 51 H13 7.2444 2.0628 9.7849 H 1 0.0000 52 H14 8.0168 -0.1246 7.9930 H 1 0.0000 53 H15 8.9621 0.5362 9.1933 H 1 0.0000 54 H16 6.3944 -0.7386 9.6074 H 1 0.0000 55 H17 5.7591 0.4149 10.6283 H 1 0.0000 56 H18 2.8986 1.3293 5.0377 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_45 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 178.394854 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4325 6.1130 4.9315 C.3 1 0.0000 9 C7 0.5955 6.6893 2.7111 C.3 1 0.0000 10 C8 1.5569 7.8298 2.6910 C.2 1 0.0000 11 O1 1.3137 8.8213 2.0190 O.2 1 0.0000 12 O2 2.5856 7.7746 3.3472 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.4880 4.3639 1.7105 C.ar 1 0.0000 16 C10 4.5228 3.9371 0.3720 C.ar 1 0.0000 17 C11 4.4537 4.8701 -0.6681 C.ar 1 0.0000 18 C12 4.3471 6.2336 -0.3843 C.ar 1 0.0000 19 C13 4.3055 6.6584 0.9486 C.ar 1 0.0000 20 C14 4.3721 5.7353 1.9938 C.ar 1 0.0000 21 C15 4.4934 4.4172 -2.0416 C.2 1 0.0000 22 N3 3.9197 3.3261 -2.4198 N.2 1 0.0000 23 C16 4.1369 3.2273 -3.7925 C.3 1 0.0000 24 C17 4.9240 4.4627 -4.2210 C.3 1 0.0000 25 N4 5.1434 5.1233 -3.0183 N.pl3 1 0.0000 26 C18 5.9045 6.3278 -2.7985 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0571 3.9858 7.2423 C.ar 1 0.0000 29 C20 5.6525 2.9447 7.9741 C.ar 1 0.0000 30 C21 7.0409 2.7743 7.9540 C.ar 1 0.0000 31 C22 7.8451 3.6359 7.2042 C.ar 1 0.0000 32 C23 7.2513 4.6688 6.4702 C.ar 1 0.0000 33 C24 5.8665 4.8464 6.4821 C.ar 1 0.0000 34 C25 8.1028 5.5732 5.6799 C.3 1 0.0000 35 N5 8.8659 6.4233 6.5754 N.3 1 0.0000 36 N6 7.2698 6.3967 4.8236 N.3 1 0.0000 37 O5 4.9116 2.1414 8.6675 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1948 5.5470 5.8329 H 1 0.0000 40 H2 -1.3331 5.7050 4.4738 H 1 0.0000 41 H3 -0.5976 7.1581 5.1916 H 1 0.0000 42 H4 -0.4165 7.0631 2.5577 H 1 0.0000 43 H5 0.8480 5.9867 1.9175 H 1 0.0000 44 H6 3.1833 3.1930 -4.3195 H 1 0.0000 45 H7 4.7083 2.3265 -4.0164 H 1 0.0000 46 H8 4.3446 5.0795 -4.9059 H 1 0.0000 47 H9 5.8665 4.1834 -4.6910 H 1 0.0000 48 H10 5.8818 6.5846 -1.7394 H 1 0.0000 49 H11 5.4724 7.1417 -3.3793 H 1 0.0000 50 H12 6.9366 6.1666 -3.1104 H 1 0.0000 51 H13 8.7850 4.9851 5.0672 H 1 0.0000 52 H14 8.2273 6.9730 7.1479 H 1 0.0000 53 H15 9.4554 7.0493 6.0267 H 1 0.0000 54 H16 6.6299 6.9467 5.3978 H 1 0.0000 55 H17 6.7327 5.7980 4.1952 H 1 0.0000 56 H18 5.5318 1.5187 9.0770 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_46 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 178.694014 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.1727 5.5921 2.8935 C.3 1 0.0000 9 C7 0.3343 7.2087 4.7507 C.3 1 0.0000 10 C8 -0.6599 8.0159 3.9854 C.2 1 0.0000 11 O1 -0.5926 8.0711 2.7664 O.2 1 0.0000 12 O2 -1.5422 8.6198 4.5759 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.6965 4.4650 1.8165 C.ar 1 0.0000 16 C10 4.6756 4.1852 0.4394 C.ar 1 0.0000 17 C11 4.8186 5.2186 -0.4927 C.ar 1 0.0000 18 C12 4.9808 6.5373 -0.0618 C.ar 1 0.0000 19 C13 4.9948 6.8170 1.3094 C.ar 1 0.0000 20 C14 4.8512 5.7933 2.2477 C.ar 1 0.0000 21 C15 4.7982 4.9162 -1.9073 C.2 1 0.0000 22 N3 3.8802 4.1821 -2.4375 N.2 1 0.0000 23 C16 4.1603 4.1327 -3.8015 C.3 1 0.0000 24 C17 5.4001 4.9886 -4.0450 C.3 1 0.0000 25 N4 5.7539 5.3938 -2.7637 N.pl3 1 0.0000 26 C18 6.9017 6.1719 -2.3690 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.6154 3.1413 7.2429 C.ar 1 0.0000 29 C20 5.6470 3.0932 8.1956 C.ar 1 0.0000 30 C21 6.5914 2.0616 8.1595 C.ar 1 0.0000 31 C22 6.5140 1.0705 7.1781 C.ar 1 0.0000 32 C23 5.4826 1.1150 6.2333 C.ar 1 0.0000 33 C24 4.5342 2.1391 6.2617 C.ar 1 0.0000 34 C25 5.4041 0.0671 5.2022 C.3 1 0.0000 35 N5 4.0238 -0.3540 5.0460 N.3 1 0.0000 36 N6 6.2139 -1.0681 5.6034 N.3 1 0.0000 37 O5 5.7211 4.0070 9.1091 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.2374 4.6840 2.4503 H 1 0.0000 40 H2 -0.2092 6.3789 2.1408 H 1 0.0000 41 H3 -1.1787 5.3942 3.2625 H 1 0.0000 42 H4 1.2345 7.8003 4.9153 H 1 0.0000 43 H5 -0.0926 6.9209 5.7109 H 1 0.0000 44 H6 3.3183 4.5281 -4.3697 H 1 0.0000 45 H7 4.3531 3.1041 -4.1062 H 1 0.0000 46 H8 5.1684 5.8451 -4.6759 H 1 0.0000 47 H9 6.1966 4.4033 -4.5037 H 1 0.0000 48 H10 6.8887 6.3175 -1.2887 H 1 0.0000 49 H11 6.8727 7.1404 -2.8667 H 1 0.0000 50 H12 7.8125 5.6443 -2.6528 H 1 0.0000 51 H13 5.7734 0.4614 4.2563 H 1 0.0000 52 H14 3.6792 -0.7228 5.9308 H 1 0.0000 53 H15 3.9707 -1.0800 4.3314 H 1 0.0000 54 H16 5.8685 -1.4365 6.4903 H 1 0.0000 55 H17 7.1840 -0.7706 5.7142 H 1 0.0000 56 H18 6.4969 3.7690 9.6396 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_47 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 178.887086 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.4604 7.3269 4.5809 C.3 1 0.0000 9 C7 -0.2978 5.4741 3.0604 C.3 1 0.0000 10 C8 -1.4771 6.3847 2.9855 C.2 1 0.0000 11 O1 -1.4518 7.4644 3.5575 O.2 1 0.0000 12 O2 -2.4669 6.0531 2.3513 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.2248 2.3844 3.3074 C.ar 1 0.0000 16 C10 6.4859 1.9888 2.8297 C.ar 1 0.0000 17 C11 7.1490 0.9001 3.4061 C.ar 1 0.0000 18 C12 6.5637 0.1991 4.4629 C.ar 1 0.0000 19 C13 5.3110 0.5971 4.9434 C.ar 1 0.0000 20 C14 4.6417 1.6831 4.3763 C.ar 1 0.0000 21 C15 8.4454 0.5018 2.9026 C.2 1 0.0000 22 N3 9.3810 1.3573 2.6668 N.2 1 0.0000 23 C16 10.4801 0.6218 2.2284 C.3 1 0.0000 24 C17 10.0846 -0.8520 2.2562 C.3 1 0.0000 25 N4 8.7521 -0.8083 2.6483 N.pl3 1 0.0000 26 C18 7.8328 -1.9114 2.7767 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5082 3.9425 7.9376 C.ar 1 0.0000 29 C20 2.3364 4.4142 9.2499 C.ar 1 0.0000 30 C21 1.1370 4.1801 9.9310 C.ar 1 0.0000 31 C22 0.1006 3.4784 9.3106 C.ar 1 0.0000 32 C23 0.2695 3.0143 8.0013 C.ar 1 0.0000 33 C24 1.4618 3.2441 7.3122 C.ar 1 0.0000 34 C25 -0.8263 2.2769 7.3510 C.3 1 0.0000 35 N5 -1.9633 3.1612 7.1713 N.3 1 0.0000 36 N6 -1.2139 1.1532 8.1831 N.3 1 0.0000 37 O5 3.2921 5.0680 9.8278 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.2870 7.5621 5.2522 H 1 0.0000 40 H2 -0.4738 7.3271 5.1415 H 1 0.0000 41 H3 0.4105 8.0746 3.7898 H 1 0.0000 42 H4 -0.6185 4.4899 3.4011 H 1 0.0000 43 H5 0.1579 5.3872 2.0746 H 1 0.0000 44 H6 11.3299 0.7910 2.8897 H 1 0.0000 45 H7 10.7456 0.9162 1.2131 H 1 0.0000 46 H8 10.6856 -1.4064 2.9749 H 1 0.0000 47 H9 10.1872 -1.3040 1.2701 H 1 0.0000 48 H10 6.8619 -1.5398 3.1047 H 1 0.0000 49 H11 8.2167 -2.6209 3.5086 H 1 0.0000 50 H12 7.7242 -2.4071 1.8119 H 1 0.0000 51 H13 -0.4918 1.9126 6.3804 H 1 0.0000 52 H14 -2.2757 3.5013 8.0793 H 1 0.0000 53 H15 -2.7218 2.6492 6.7207 H 1 0.0000 54 H16 -1.5261 1.4947 9.0928 H 1 0.0000 55 H17 -0.4134 0.5328 8.3099 H 1 0.0000 56 H18 2.9499 5.2864 10.7083 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_48 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 178.901929 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.0248 5.7541 2.7491 C.3 1 0.0000 9 C7 0.1863 7.0464 4.8950 C.3 1 0.0000 10 C8 -1.1095 7.5808 4.3841 C.2 1 0.0000 11 O1 -2.1349 7.4136 5.0277 O.2 1 0.0000 12 O2 -1.1461 8.1872 3.3245 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.6773 4.4575 1.8058 C.ar 1 0.0000 16 C10 4.5441 5.8003 2.1985 C.ar 1 0.0000 17 C11 4.6453 6.8255 1.2521 C.ar 1 0.0000 18 C12 4.8821 6.5226 -0.0907 C.ar 1 0.0000 19 C13 5.0216 5.1858 -0.4810 C.ar 1 0.0000 20 C14 4.9240 4.1554 0.4559 C.ar 1 0.0000 21 C15 4.5032 8.2034 1.6695 C.2 1 0.0000 22 N3 4.8428 8.6003 2.8485 N.2 1 0.0000 23 C16 4.5980 9.9715 2.8835 C.3 1 0.0000 24 C17 4.0712 10.3771 1.5097 C.3 1 0.0000 25 N4 3.9997 9.1647 0.8345 N.pl3 1 0.0000 26 C18 3.4979 8.9228 -0.4953 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0672 4.1006 7.2559 C.ar 1 0.0000 29 C20 5.7515 3.3157 8.1992 C.ar 1 0.0000 30 C21 7.1495 3.2637 8.1908 C.ar 1 0.0000 31 C22 7.8751 3.9891 7.2428 C.ar 1 0.0000 32 C23 7.1932 4.7656 6.2993 C.ar 1 0.0000 33 C24 5.7982 4.8230 6.2980 C.ar 1 0.0000 34 C25 7.9623 5.5268 5.3010 C.3 1 0.0000 35 N5 7.0777 6.4461 4.6085 N.3 1 0.0000 36 N6 8.5533 4.6103 4.3439 N.3 1 0.0000 37 O5 5.0838 2.6389 9.0773 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.4829 4.9531 2.2108 H 1 0.0000 40 H2 -0.0279 6.6565 2.1386 H 1 0.0000 41 H3 -1.0507 5.4554 2.9624 H 1 0.0000 42 H4 0.9168 7.8531 4.9500 H 1 0.0000 43 H5 0.0385 6.6211 5.8872 H 1 0.0000 44 H6 5.5205 10.5096 3.1015 H 1 0.0000 45 H7 3.8554 10.1989 3.6482 H 1 0.0000 46 H8 4.7566 11.0616 1.0127 H 1 0.0000 47 H9 3.0877 10.8396 1.5879 H 1 0.0000 48 H10 3.5811 7.8612 -0.7282 H 1 0.0000 49 H11 4.0795 9.4993 -1.2135 H 1 0.0000 50 H12 2.4517 9.2248 -0.5486 H 1 0.0000 51 H13 8.7503 6.0880 5.8018 H 1 0.0000 52 H14 6.3413 5.9206 4.1402 H 1 0.0000 53 H15 7.6117 6.9728 3.9172 H 1 0.0000 54 H16 7.8149 4.0838 3.8758 H 1 0.0000 55 H17 9.1740 3.9636 4.8321 H 1 0.0000 56 H18 5.7561 2.1852 9.6085 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_49 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 179.420437 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.5293 5.9059 4.8021 C.3 1 0.0000 9 C7 0.6922 6.8964 2.8409 C.3 1 0.0000 10 C8 -0.2669 8.0186 3.0561 C.2 1 0.0000 11 O1 -1.3865 7.9666 2.5688 O.2 1 0.0000 12 O2 0.0649 8.9882 3.7207 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.7162 3.0132 3.3530 C.ar 1 0.0000 16 C10 6.4511 1.9432 2.8142 C.ar 1 0.0000 17 C11 7.6134 1.4945 3.4505 C.ar 1 0.0000 18 C12 8.0541 2.1082 4.6252 C.ar 1 0.0000 19 C13 7.3262 3.1781 5.1583 C.ar 1 0.0000 20 C14 6.1660 3.6346 4.5302 C.ar 1 0.0000 21 C15 8.3587 0.3902 2.8866 C.2 1 0.0000 22 N3 8.5232 0.2532 1.6150 N.2 1 0.0000 23 C16 9.3050 -0.8873 1.4439 C.3 1 0.0000 24 C17 9.6305 -1.4311 2.8323 C.3 1 0.0000 25 N4 8.9326 -0.5727 3.6731 N.pl3 1 0.0000 26 C18 8.8118 -0.6468 5.1079 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5482 3.7183 7.8945 C.ar 1 0.0000 29 C20 1.6134 2.9395 7.1918 C.ar 1 0.0000 30 C21 0.4460 2.4992 7.8246 C.ar 1 0.0000 31 C22 0.2025 2.8280 9.1602 C.ar 1 0.0000 32 C23 1.1367 3.5982 9.8619 C.ar 1 0.0000 33 C24 2.3057 4.0411 9.2401 C.ar 1 0.0000 34 C25 0.8766 3.9405 11.2699 C.3 1 0.0000 35 N5 0.7636 2.7218 12.0502 N.3 1 0.0000 36 N6 -0.3610 4.6921 11.3644 N.3 1 0.0000 37 O5 1.8360 2.6290 5.9552 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3552 5.2034 5.6178 H 1 0.0000 40 H2 -1.3506 5.5468 4.1829 H 1 0.0000 41 H3 -0.7825 6.8832 5.2118 H 1 0.0000 42 H4 0.4033 6.3356 1.9523 H 1 0.0000 43 H5 1.6967 7.2969 2.7077 H 1 0.0000 44 H6 10.2259 -0.6329 0.9191 H 1 0.0000 45 H7 8.7553 -1.6346 0.8716 H 1 0.0000 46 H8 10.7002 -1.3880 3.0301 H 1 0.0000 47 H9 9.2807 -2.4570 2.9434 H 1 0.0000 48 H10 8.1949 0.1782 5.4643 H 1 0.0000 49 H11 9.8010 -0.5827 5.5595 H 1 0.0000 50 H12 8.3465 -1.5932 5.3842 H 1 0.0000 51 H13 1.6986 4.5434 11.6539 H 1 0.0000 52 H14 -0.0054 2.1586 11.6907 H 1 0.0000 53 H15 0.5834 2.9603 13.0254 H 1 0.0000 54 H16 -1.1308 4.1275 11.0034 H 1 0.0000 55 H17 -0.2810 5.5481 10.8143 H 1 0.0000 56 H18 1.0693 2.0994 5.6877 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_1_50 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 180.108923 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.2807 6.3884 5.0247 C.3 1 0.0000 9 C7 0.4437 6.4137 2.6176 C.3 1 0.0000 10 C8 -0.5860 7.4924 2.5768 C.2 1 0.0000 11 O1 -0.2465 8.6542 2.4072 O.2 1 0.0000 12 O2 -1.7680 7.2154 2.7106 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.4534 2.6064 3.3655 C.ar 1 0.0000 16 C10 6.8330 2.8716 3.3284 C.ar 1 0.0000 17 C11 7.7345 2.0091 3.9613 C.ar 1 0.0000 18 C12 7.2701 0.8787 4.6375 C.ar 1 0.0000 19 C13 5.8957 0.6180 4.6805 C.ar 1 0.0000 20 C14 4.9877 1.4733 4.0536 C.ar 1 0.0000 21 C15 9.1524 2.2924 3.9128 C.2 1 0.0000 22 N3 9.7028 2.8611 2.8947 N.2 1 0.0000 23 C16 11.0531 2.9998 3.2087 C.3 1 0.0000 24 C17 11.2546 2.4454 4.6163 C.3 1 0.0000 25 N4 9.9906 1.9723 4.9473 N.pl3 1 0.0000 26 C18 9.5950 1.2727 6.1441 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0676 4.2154 7.2722 C.ar 1 0.0000 29 C20 5.7461 5.0497 6.3679 C.ar 1 0.0000 30 C21 7.1444 5.0940 6.3638 C.ar 1 0.0000 31 C22 7.8761 4.3116 7.2603 C.ar 1 0.0000 32 C23 7.2000 3.4857 8.1653 C.ar 1 0.0000 33 C24 5.8048 3.4355 8.1788 C.ar 1 0.0000 34 C25 7.9755 2.6644 9.1096 C.3 1 0.0000 35 N5 7.3567 1.3572 9.2336 N.3 1 0.0000 36 N6 8.0007 3.3130 10.4073 N.3 1 0.0000 37 O5 5.0728 5.7793 5.5377 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.0572 6.0041 5.9877 H 1 0.0000 40 H2 -1.2559 5.9650 4.7868 H 1 0.0000 41 H3 -0.3572 7.4742 5.0732 H 1 0.0000 42 H4 0.0941 5.5546 2.0456 H 1 0.0000 43 H5 1.3743 6.7828 2.1876 H 1 0.0000 44 H6 11.3366 4.0520 3.1797 H 1 0.0000 45 H7 11.6613 2.4400 2.4982 H 1 0.0000 46 H8 11.5721 3.2268 5.3045 H 1 0.0000 47 H9 11.9868 1.6385 4.6186 H 1 0.0000 48 H10 8.5312 1.0396 6.0948 H 1 0.0000 49 H11 9.7898 1.9002 7.0129 H 1 0.0000 50 H12 10.1653 0.3474 6.2286 H 1 0.0000 51 H13 8.9938 2.5512 8.7396 H 1 0.0000 52 H14 6.4046 1.4639 9.5798 H 1 0.0000 53 H15 7.8948 0.7892 9.8880 H 1 0.0000 54 H16 7.0464 3.4201 10.7531 H 1 0.0000 55 H17 8.4348 4.2325 10.3187 H 1 0.0000 56 H18 5.7419 6.2593 5.0259 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_1 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 132.431054 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.7610 7.0809 3.0129 C.3 1 0.0000 9 C7 -0.5995 5.7188 4.6294 C.3 1 0.0000 10 C8 -1.1595 4.4617 4.0536 C.2 1 0.0000 11 O1 -2.3596 4.3686 3.8424 O.2 1 0.0000 12 O2 -0.4193 3.5262 3.7910 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.6050 2.8110 3.3740 C.ar 1 0.0000 16 C10 6.9290 3.0035 2.9438 C.ar 1 0.0000 17 C11 7.9827 2.3466 3.5881 C.ar 1 0.0000 18 C12 7.7274 1.4959 4.6660 C.ar 1 0.0000 19 C13 6.4097 1.3093 5.0990 C.ar 1 0.0000 20 C14 5.3511 1.9614 4.4640 C.ar 1 0.0000 21 C15 9.3407 2.5515 3.1331 C.2 1 0.0000 22 N3 10.0490 1.5943 2.6383 N.2 1 0.0000 23 C16 11.2736 2.1578 2.2859 C.3 1 0.0000 24 C17 11.2047 3.6458 2.6180 C.3 1 0.0000 25 N4 9.9505 3.7756 3.2022 N.pl3 1 0.0000 26 C18 9.3646 4.9584 3.7820 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5276 3.8069 7.9129 C.ar 1 0.0000 29 C20 1.8910 2.5923 7.6069 C.ar 1 0.0000 30 C21 0.7015 2.2384 8.2527 C.ar 1 0.0000 31 C22 0.1397 3.0883 9.2085 C.ar 1 0.0000 32 C23 0.7773 4.2950 9.5178 C.ar 1 0.0000 33 C24 1.9656 4.6567 8.8802 C.ar 1 0.0000 34 C25 0.1825 5.1865 10.5271 C.3 1 0.0000 35 N5 0.7756 6.5066 10.4149 N.3 1 0.0000 36 N6 0.4353 4.6534 11.8527 N.3 1 0.0000 37 O5 2.4093 1.7997 6.7248 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.7866 7.1550 2.6499 H 1 0.0000 40 H2 0.4699 8.0243 3.4735 H 1 0.0000 41 H3 0.0950 6.8623 2.1787 H 1 0.0000 42 H4 -1.2931 6.5407 4.4534 H 1 0.0000 43 H5 -0.4494 5.5927 5.7012 H 1 0.0000 44 H6 11.4531 2.0230 1.2192 H 1 0.0000 45 H7 12.0778 1.6876 2.8518 H 1 0.0000 46 H8 11.2814 4.2531 1.7177 H 1 0.0000 47 H9 11.9921 3.9285 3.3161 H 1 0.0000 48 H10 8.3671 4.7252 4.1549 H 1 0.0000 49 H11 9.2964 5.7386 3.0249 H 1 0.0000 50 H12 9.9879 5.3051 4.6064 H 1 0.0000 51 H13 -0.8920 5.2553 10.3614 H 1 0.0000 52 H14 1.7803 6.4416 10.5702 H 1 0.0000 53 H15 0.3627 7.1233 11.1146 H 1 0.0000 54 H16 1.4420 4.5879 12.0072 H 1 0.0000 55 H17 0.0189 3.7247 11.9300 H 1 0.0000 56 H18 1.8064 1.0415 6.6839 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_2 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 132.951222 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5271 6.5611 2.6577 C.3 1 0.0000 9 C7 -0.3658 6.2387 4.9854 C.3 1 0.0000 10 C8 -1.0543 4.9487 5.2812 C.2 1 0.0000 11 O1 -2.2588 4.9331 5.4875 O.2 1 0.0000 12 O2 -0.4158 3.9081 5.3151 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8929 2.1813 3.1608 C.ar 1 0.0000 16 C10 6.1942 1.6834 2.9769 C.ar 1 0.0000 17 C11 6.5216 0.3911 3.4011 C.ar 1 0.0000 18 C12 5.5580 -0.4138 4.0131 C.ar 1 0.0000 19 C13 4.2639 0.0843 4.2026 C.ar 1 0.0000 20 C14 3.9274 1.3731 3.7844 C.ar 1 0.0000 21 C15 7.8642 -0.1100 3.2030 C.2 1 0.0000 22 N3 8.0937 -1.3140 2.8024 N.2 1 0.0000 23 C16 9.4779 -1.4322 2.6965 C.3 1 0.0000 24 C17 10.0822 -0.0821 3.0725 C.3 1 0.0000 25 N4 8.9682 0.6677 3.4299 N.pl3 1 0.0000 26 C18 8.9380 2.0139 3.9451 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0553 4.3522 7.2952 C.ar 1 0.0000 29 C20 5.6127 5.5507 6.8191 C.ar 1 0.0000 30 C21 6.9991 5.7376 6.8347 C.ar 1 0.0000 31 C22 7.8390 4.7355 7.3264 C.ar 1 0.0000 32 C23 7.2831 3.5444 7.8066 C.ar 1 0.0000 33 C24 5.9007 3.3486 7.7970 C.ar 1 0.0000 34 C25 8.1722 2.4919 8.3255 C.3 1 0.0000 35 N5 8.5440 1.5976 7.2443 N.3 1 0.0000 36 N6 7.4824 1.7418 9.3584 N.3 1 0.0000 37 O5 4.8388 6.4838 6.3659 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3988 6.2925 2.0600 H 1 0.0000 40 H2 0.4466 7.6461 2.7151 H 1 0.0000 41 H3 -0.3709 6.1534 2.1945 H 1 0.0000 42 H4 -1.0882 6.9568 4.5980 H 1 0.0000 43 H5 0.0820 6.6297 5.8984 H 1 0.0000 44 H6 9.7530 -1.6906 1.6739 H 1 0.0000 45 H7 9.8400 -2.2036 3.3760 H 1 0.0000 46 H8 10.5999 0.3659 2.2261 H 1 0.0000 47 H9 10.7718 -0.1811 3.9103 H 1 0.0000 48 H10 7.9050 2.3117 4.1252 H 1 0.0000 49 H11 9.3904 2.6902 3.2209 H 1 0.0000 50 H12 9.4960 2.0567 4.8807 H 1 0.0000 51 H13 9.0681 2.9485 8.7442 H 1 0.0000 52 H14 7.7057 1.1707 6.8534 H 1 0.0000 53 H15 9.1598 0.8689 7.6051 H 1 0.0000 54 H16 6.6423 1.3152 8.9662 H 1 0.0000 55 H17 7.2202 2.3719 10.1175 H 1 0.0000 56 H18 5.4371 7.1988 6.1000 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_3 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 134.443717 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.6082 5.6922 4.5974 C.3 1 0.0000 9 C7 0.7710 7.1101 3.0459 C.3 1 0.0000 10 C8 1.3379 8.3093 3.7286 C.2 1 0.0000 11 O1 0.7885 9.3947 3.6120 O.2 1 0.0000 12 O2 2.3493 8.2069 4.4057 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.0022 4.5356 2.0125 C.ar 1 0.0000 16 C10 5.2155 4.4291 0.6275 C.ar 1 0.0000 17 C11 5.6688 5.5324 -0.1034 C.ar 1 0.0000 18 C12 5.9106 6.7497 0.5374 C.ar 1 0.0000 19 C13 5.6917 6.8580 1.9155 C.ar 1 0.0000 20 C14 5.2379 5.7634 2.6537 C.ar 1 0.0000 21 C15 5.8870 5.4082 -1.5282 C.2 1 0.0000 22 N3 4.9118 5.2761 -2.3614 N.2 1 0.0000 23 C16 5.4876 5.2170 -3.6288 C.3 1 0.0000 24 C17 6.9965 5.3643 -3.4529 C.3 1 0.0000 25 N4 7.1434 5.4243 -2.0724 N.pl3 1 0.0000 26 C18 8.3695 5.4926 -1.3170 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0009 3.7380 7.2223 C.ar 1 0.0000 29 C20 5.9488 4.4478 6.4662 C.ar 1 0.0000 30 C21 7.2760 4.0089 6.4094 C.ar 1 0.0000 31 C22 7.6691 2.8638 7.1061 C.ar 1 0.0000 32 C23 6.7262 2.1606 7.8644 C.ar 1 0.0000 33 C24 5.3997 2.5912 7.9291 C.ar 1 0.0000 34 C25 7.1457 0.9554 8.5985 C.3 1 0.0000 35 N5 8.2119 1.2990 9.5216 N.3 1 0.0000 36 N6 7.6221 -0.0422 7.6587 N.3 1 0.0000 37 O5 5.5906 5.5115 5.8217 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.4860 4.8489 5.2779 H 1 0.0000 40 H2 -1.3201 5.4280 3.8162 H 1 0.0000 41 H3 -0.9780 6.5550 5.1505 H 1 0.0000 42 H4 -0.2204 7.3455 2.6597 H 1 0.0000 43 H5 1.4223 6.8183 2.2227 H 1 0.0000 44 H6 5.1052 6.0267 -4.2504 H 1 0.0000 45 H7 5.2599 4.2600 -4.0983 H 1 0.0000 46 H8 7.3598 6.2756 -3.9247 H 1 0.0000 47 H9 7.5249 4.5052 -3.8652 H 1 0.0000 48 H10 8.1395 5.5280 -0.2521 H 1 0.0000 49 H11 8.9209 6.3885 -1.5998 H 1 0.0000 50 H12 8.9751 4.6111 -1.5281 H 1 0.0000 51 H13 6.2980 0.5564 9.1542 H 1 0.0000 52 H14 9.0043 1.6719 9.0014 H 1 0.0000 53 H15 8.5016 0.4633 10.0296 H 1 0.0000 54 H16 8.4155 0.3324 7.1374 H 1 0.0000 55 H17 6.8720 -0.2821 7.0093 H 1 0.0000 56 H18 6.3973 5.8225 5.3829 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_4 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 146.275094 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.6536 6.8113 2.7810 C.3 1 0.0000 9 C7 -0.4923 5.9885 4.8617 C.3 1 0.0000 10 C8 -1.7091 6.3302 4.0690 C.2 1 0.0000 11 O1 -2.2760 7.3975 4.2507 O.2 1 0.0000 12 O2 -2.1378 5.5453 3.2371 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3758 2.5216 3.3508 C.ar 1 0.0000 16 C10 6.7507 2.4767 3.0633 C.ar 1 0.0000 17 C11 7.5703 1.5270 3.6825 C.ar 1 0.0000 18 C12 7.0288 0.6172 4.5935 C.ar 1 0.0000 19 C13 5.6608 0.6661 4.8851 C.ar 1 0.0000 20 C14 4.8346 1.6109 4.2739 C.ar 1 0.0000 21 C15 8.9836 1.4901 3.3753 C.2 1 0.0000 22 N3 9.4499 1.9017 2.2458 N.2 1 0.0000 23 C16 10.8328 1.7464 2.3153 C.3 1 0.0000 24 C17 11.1616 1.1914 3.6985 C.3 1 0.0000 25 N4 9.9066 1.0155 4.2686 N.pl3 1 0.0000 26 C18 9.5932 0.4459 5.5554 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5424 3.7403 7.8992 C.ar 1 0.0000 29 C20 1.9898 4.4959 8.9469 C.ar 1 0.0000 30 C21 0.8280 4.0598 9.5930 C.ar 1 0.0000 31 C22 0.2074 2.8718 9.1994 C.ar 1 0.0000 32 C23 0.7544 2.1227 8.1515 C.ar 1 0.0000 33 C24 1.9124 2.5500 7.4991 C.ar 1 0.0000 34 C25 0.0957 0.8724 7.7390 C.3 1 0.0000 35 N5 -1.2493 1.1646 7.2779 N.3 1 0.0000 36 N6 0.0333 -0.0369 8.8681 N.3 1 0.0000 37 O5 2.5588 5.5991 9.3130 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.6087 6.7076 2.2649 H 1 0.0000 40 H2 0.4903 7.8579 3.0356 H 1 0.0000 41 H3 -0.1499 6.4647 2.1319 H 1 0.0000 42 H4 -0.3642 6.7149 5.6638 H 1 0.0000 43 H5 -0.6038 4.9919 5.2878 H 1 0.0000 44 H6 11.3238 2.7094 2.1750 H 1 0.0000 45 H7 11.1697 1.0513 1.5463 H 1 0.0000 46 H8 11.7568 1.8984 4.2740 H 1 0.0000 47 H9 11.6935 0.2434 3.6242 H 1 0.0000 48 H10 8.5131 0.4518 5.7028 H 1 0.0000 49 H11 10.0703 1.0336 6.3387 H 1 0.0000 50 H12 9.9591 -0.5802 5.5966 H 1 0.0000 51 H13 0.6649 0.4122 6.9323 H 1 0.0000 52 H14 -1.7810 1.5947 8.0328 H 1 0.0000 53 H15 -1.7045 0.2976 6.9924 H 1 0.0000 54 H16 -0.4990 0.3950 9.6242 H 1 0.0000 55 H17 0.9794 -0.2406 9.1924 H 1 0.0000 56 H18 2.0093 5.9366 10.0370 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_5 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 151.163203 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.6838 6.8789 2.8281 C.3 1 0.0000 9 C7 -0.5225 5.9208 4.8146 C.3 1 0.0000 10 C8 -1.1630 4.5899 4.6053 C.2 1 0.0000 11 O1 -0.8907 3.9308 3.6128 O.2 1 0.0000 12 O2 -1.9576 4.1574 5.4260 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.4383 2.5890 3.3631 C.ar 1 0.0000 16 C10 6.7382 2.4041 2.8621 C.ar 1 0.0000 17 C11 7.6198 1.5219 3.4960 C.ar 1 0.0000 18 C12 7.2155 0.8196 4.6336 C.ar 1 0.0000 19 C13 5.9233 1.0087 5.1368 C.ar 1 0.0000 20 C14 5.0365 1.8880 4.5127 C.ar 1 0.0000 21 C15 8.9542 1.3388 2.9680 C.2 1 0.0000 22 N3 9.7968 2.3112 2.8839 N.2 1 0.0000 23 C16 10.9698 1.7666 2.3653 C.3 1 0.0000 24 C17 10.7302 0.2729 2.1635 C.3 1 0.0000 25 N4 9.3978 0.1205 2.5276 N.pl3 1 0.0000 26 C18 8.5978 -1.0775 2.4688 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5543 3.6964 7.8897 C.ar 1 0.0000 29 C20 1.7883 2.6799 7.2946 C.ar 1 0.0000 30 C21 0.6261 2.2161 7.9200 C.ar 1 0.0000 31 C22 0.2202 2.7578 9.1420 C.ar 1 0.0000 32 C23 0.9867 3.7657 9.7378 C.ar 1 0.0000 33 C24 2.1492 4.2344 9.1226 C.ar 1 0.0000 34 C25 0.5559 4.3322 11.0265 C.3 1 0.0000 35 N5 1.2018 5.6162 11.2295 N.3 1 0.0000 36 N6 0.9264 3.4291 12.1000 N.3 1 0.0000 37 O5 2.1620 2.1721 6.1643 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.6587 6.8198 2.3429 H 1 0.0000 40 H2 0.4928 7.9066 3.1350 H 1 0.0000 41 H3 -0.0892 6.5575 2.1307 H 1 0.0000 42 H4 -1.2196 6.7092 4.5318 H 1 0.0000 43 H5 -0.2522 6.0334 5.8641 H 1 0.0000 44 H6 11.7927 1.9199 3.0635 H 1 0.0000 45 H7 11.2101 2.2366 1.4117 H 1 0.0000 46 H8 11.3808 -0.3194 2.8046 H 1 0.0000 47 H9 10.8862 -0.0121 1.1235 H 1 0.0000 48 H10 7.5912 -0.8609 2.8267 H 1 0.0000 49 H11 9.0487 -1.8465 3.0949 H 1 0.0000 50 H12 8.5482 -1.4303 1.4385 H 1 0.0000 51 H13 -0.5251 4.4658 11.0202 H 1 0.0000 52 H14 2.2127 5.4905 11.2355 H 1 0.0000 53 H15 0.9026 6.0077 12.1226 H 1 0.0000 54 H16 1.9392 3.3031 12.1049 H 1 0.0000 55 H17 0.4728 2.5262 11.9556 H 1 0.0000 56 H18 1.4916 1.5033 5.9560 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_6 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 151.780140 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0594 6.8902 4.9784 C.3 1 0.0000 9 C7 0.1035 5.9115 2.6633 C.3 1 0.0000 10 C8 -0.4037 4.5252 2.4477 C.2 1 0.0000 11 O1 -0.0147 3.8753 1.4886 O.2 1 0.0000 12 O2 -1.2054 4.0383 3.2301 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.2072 2.3705 3.3013 C.ar 1 0.0000 16 C10 4.4715 1.2510 3.7261 C.ar 1 0.0000 17 C11 5.1222 0.1605 4.3132 C.ar 1 0.0000 18 C12 6.5090 0.1748 4.4794 C.ar 1 0.0000 19 C13 7.2427 1.2867 4.0503 C.ar 1 0.0000 20 C14 6.6031 2.3792 3.4618 C.ar 1 0.0000 21 C15 4.3524 -0.9844 4.7486 C.2 1 0.0000 22 N3 3.1981 -0.8602 5.3098 N.2 1 0.0000 23 C16 2.7463 -2.1538 5.5621 C.3 1 0.0000 24 C17 3.8049 -3.1187 5.0352 C.3 1 0.0000 25 N4 4.8071 -2.2660 4.5886 N.pl3 1 0.0000 26 C18 6.0959 -2.6236 4.0503 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0660 4.0776 7.2530 C.ar 1 0.0000 29 C20 5.8220 4.9775 6.4830 C.ar 1 0.0000 30 C21 7.2176 4.8829 6.4577 C.ar 1 0.0000 31 C22 7.8697 3.8953 7.1998 C.ar 1 0.0000 32 C23 7.1170 3.0032 7.9717 C.ar 1 0.0000 33 C24 5.7239 3.0902 8.0052 C.ar 1 0.0000 34 C25 7.8089 1.9653 8.7536 C.3 1 0.0000 35 N5 8.8034 2.5875 9.6084 N.3 1 0.0000 36 N6 8.4604 1.0340 7.8517 N.3 1 0.0000 37 O5 5.2229 5.8966 5.7966 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.6215 6.8370 5.9114 H 1 0.0000 40 H2 -0.9680 6.5737 5.1550 H 1 0.0000 41 H3 0.0663 7.9149 4.6079 H 1 0.0000 42 H4 0.8705 6.1381 1.9231 H 1 0.0000 43 H5 -0.7189 6.6193 2.5634 H 1 0.0000 44 H6 1.7996 -2.3249 5.0496 H 1 0.0000 45 H7 2.6108 -2.2999 6.6337 H 1 0.0000 46 H8 3.4137 -3.7236 4.2190 H 1 0.0000 47 H9 4.1709 -3.7703 5.8283 H 1 0.0000 48 H10 6.6472 -1.7188 3.7941 H 1 0.0000 49 H11 5.9604 -3.2320 3.1570 H 1 0.0000 50 H12 6.6553 -3.1903 4.7948 H 1 0.0000 51 H13 7.0846 1.4311 9.3674 H 1 0.0000 52 H14 9.4805 3.0866 9.0338 H 1 0.0000 53 H15 9.2821 1.8674 10.1496 H 1 0.0000 54 H16 9.1380 1.5349 7.2758 H 1 0.0000 55 H17 7.7603 0.5981 7.2502 H 1 0.0000 56 H18 5.9352 6.3853 5.3564 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_7 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 152.816778 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.5149 5.9391 4.8268 C.3 1 0.0000 9 C7 0.6778 6.8632 2.8161 C.3 1 0.0000 10 C8 -0.4190 7.8688 2.9223 C.2 1 0.0000 11 O1 -1.4193 7.7564 2.2292 O.2 1 0.0000 12 O2 -0.3192 8.8029 3.7030 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3103 2.4580 3.3341 C.ar 1 0.0000 16 C10 6.6845 2.3402 3.0645 C.ar 1 0.0000 17 C11 7.4372 1.3262 3.6665 C.ar 1 0.0000 18 C12 6.8291 0.4242 4.5426 C.ar 1 0.0000 19 C13 5.4620 0.5455 4.8166 C.ar 1 0.0000 20 C14 4.7023 1.5548 4.2224 C.ar 1 0.0000 21 C15 8.8505 1.2146 3.3779 C.2 1 0.0000 22 N3 9.4623 0.0795 3.3797 N.2 1 0.0000 23 C16 10.7849 0.3492 3.0343 C.3 1 0.0000 24 C17 10.8953 1.8509 2.7852 C.3 1 0.0000 25 N4 9.6186 2.3099 3.0857 N.pl3 1 0.0000 26 C18 9.1506 3.6735 3.0979 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.9258 4.7609 7.3894 C.ar 1 0.0000 29 C20 5.2517 5.8764 6.5997 C.ar 1 0.0000 30 C21 6.5103 6.4766 6.7139 C.ar 1 0.0000 31 C22 7.4508 5.9733 7.6158 C.ar 1 0.0000 32 C23 7.1237 4.8663 8.4069 C.ar 1 0.0000 33 C24 5.8699 4.2611 8.3018 C.ar 1 0.0000 34 C25 8.1176 4.3406 9.3573 C.3 1 0.0000 35 N5 9.0285 3.4509 8.6606 N.3 1 0.0000 36 N6 7.4395 3.6101 10.4118 N.3 1 0.0000 37 O5 4.3826 6.3488 5.7652 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3314 5.2586 5.6589 H 1 0.0000 40 H2 -1.3504 5.5697 4.2333 H 1 0.0000 41 H3 -0.7525 6.9298 5.2131 H 1 0.0000 42 H4 0.5250 6.2498 1.9284 H 1 0.0000 43 H5 1.6361 7.3765 2.7431 H 1 0.0000 44 H6 11.0534 -0.1981 2.1307 H 1 0.0000 45 H7 11.4501 0.0574 3.8469 H 1 0.0000 46 H8 11.1515 2.0591 1.7478 H 1 0.0000 47 H9 11.6379 2.3035 3.4416 H 1 0.0000 48 H10 8.0967 3.6942 3.3757 H 1 0.0000 49 H11 9.2740 4.1088 2.1071 H 1 0.0000 50 H12 9.7277 4.2485 3.8223 H 1 0.0000 51 H13 8.6778 5.1684 9.7904 H 1 0.0000 52 H14 8.5040 2.6769 8.2561 H 1 0.0000 53 H15 9.7165 3.0874 9.3200 H 1 0.0000 54 H16 6.9137 2.8354 10.0057 H 1 0.0000 55 H17 6.7983 4.2364 10.9003 H 1 0.0000 56 H18 4.8241 7.1013 5.3424 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_8 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 153.218198 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.5222 5.9224 4.8146 C.3 1 0.0000 9 C7 0.6851 6.8799 2.8283 C.3 1 0.0000 10 C8 -0.5017 7.7830 2.8664 C.2 1 0.0000 11 O1 -0.7325 8.4457 3.8670 O.2 1 0.0000 12 O2 -1.2415 7.8624 1.8977 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.0810 2.2815 3.2517 C.ar 1 0.0000 16 C10 6.3215 1.7936 2.8065 C.ar 1 0.0000 17 C11 6.8380 0.6015 3.3254 C.ar 1 0.0000 18 C12 6.1258 -0.1121 4.2920 C.ar 1 0.0000 19 C13 4.8936 0.3771 4.7405 C.ar 1 0.0000 20 C14 4.3701 1.5665 4.2304 C.ar 1 0.0000 21 C15 8.1149 0.1091 2.8562 C.2 1 0.0000 22 N3 8.4732 -1.1201 3.0095 N.2 1 0.0000 23 C16 9.7289 -1.2367 2.4172 C.3 1 0.0000 24 C17 10.0891 0.1280 1.8365 C.3 1 0.0000 25 N4 9.0157 0.9221 2.2216 N.pl3 1 0.0000 26 C18 8.8443 2.3379 2.0108 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.8581 4.8772 7.4247 C.ar 1 0.0000 29 C20 5.9514 4.3126 8.1029 C.ar 1 0.0000 30 C21 7.1315 5.0452 8.2694 C.ar 1 0.0000 31 C22 7.2328 6.3420 7.7599 C.ar 1 0.0000 32 C23 6.1461 6.9018 7.0787 C.ar 1 0.0000 33 C24 4.9645 6.1785 6.9058 C.ar 1 0.0000 34 C25 6.2582 8.2681 6.5420 C.3 1 0.0000 35 N5 5.0348 8.6134 5.8412 N.3 1 0.0000 36 N6 7.3784 8.3362 5.6224 N.3 1 0.0000 37 O5 5.8640 3.1102 8.5736 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3434 5.2309 5.6386 H 1 0.0000 40 H2 -1.3506 5.5581 4.2081 H 1 0.0000 41 H3 -0.7675 6.9066 5.2127 H 1 0.0000 42 H4 0.6502 6.2703 1.9257 H 1 0.0000 43 H5 1.5966 7.4768 2.8292 H 1 0.0000 44 H6 9.6987 -1.9824 1.6226 H 1 0.0000 45 H7 10.4678 -1.5301 3.1628 H 1 0.0000 46 H8 10.1733 0.0836 0.7520 H 1 0.0000 47 H9 11.0219 0.5000 2.2593 H 1 0.0000 48 H10 7.8917 2.6564 2.4344 H 1 0.0000 49 H11 8.8561 2.5502 0.9424 H 1 0.0000 50 H12 9.6563 2.8781 2.4979 H 1 0.0000 51 H13 6.4175 8.9674 7.3619 H 1 0.0000 52 H14 4.8866 7.9592 5.0745 H 1 0.0000 53 H15 5.1138 9.5601 5.4698 H 1 0.0000 54 H16 7.2296 7.6800 4.8550 H 1 0.0000 55 H17 8.2379 8.0919 6.1158 H 1 0.0000 56 H18 6.7227 2.9412 8.9910 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_9 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 155.155543 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5030 7.3614 4.5124 C.3 1 0.0000 9 C7 -0.3405 5.4395 3.1289 C.3 1 0.0000 10 C8 -1.6180 6.1929 3.2892 C.2 1 0.0000 11 O1 -2.1580 6.6933 2.3137 O.2 1 0.0000 12 O2 -2.1259 6.3082 4.3940 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7970 2.1439 3.1073 C.ar 1 0.0000 16 C10 6.0801 1.5851 2.9794 C.ar 1 0.0000 17 C11 6.3106 0.2555 3.3488 C.ar 1 0.0000 18 C12 5.2673 -0.5264 3.8500 C.ar 1 0.0000 19 C13 3.9910 0.0320 3.9839 C.ar 1 0.0000 20 C14 3.7509 1.3582 3.6198 C.ar 1 0.0000 21 C15 7.6356 -0.3081 3.2092 C.2 1 0.0000 22 N3 8.7004 0.4120 3.3110 N.2 1 0.0000 23 C16 9.7764 -0.4590 3.1536 C.3 1 0.0000 24 C17 9.2053 -1.8615 2.9635 C.3 1 0.0000 25 N4 7.8334 -1.6402 2.9613 N.pl3 1 0.0000 26 C18 6.7838 -2.6043 2.7440 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0687 4.1695 7.2654 C.ar 1 0.0000 29 C20 5.7700 5.0191 6.3934 C.ar 1 0.0000 30 C21 7.1689 5.0171 6.3818 C.ar 1 0.0000 31 C22 7.8787 4.1728 7.2390 C.ar 1 0.0000 32 C23 7.1800 3.3313 8.1120 C.ar 1 0.0000 33 C24 5.7840 3.3270 8.1326 C.ar 1 0.0000 34 C25 7.9324 2.4447 9.0149 C.3 1 0.0000 35 N5 7.0026 1.6728 9.8190 N.3 1 0.0000 36 N6 8.7769 3.2429 9.8839 N.3 1 0.0000 37 O5 5.1172 5.8059 5.5998 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3577 7.6195 5.1386 H 1 0.0000 40 H2 -0.4094 7.4098 5.1058 H 1 0.0000 41 H3 0.4352 8.0640 3.6824 H 1 0.0000 42 H4 -0.4968 4.3955 3.3993 H 1 0.0000 43 H5 -0.0093 5.5013 2.0927 H 1 0.0000 44 H6 10.4102 -0.4329 4.0400 H 1 0.0000 45 H7 10.3624 -0.1748 2.2796 H 1 0.0000 46 H8 9.4942 -2.5176 3.7828 H 1 0.0000 47 H9 9.5330 -2.2934 2.0183 H 1 0.0000 48 H10 5.8152 -2.1083 2.8068 H 1 0.0000 49 H11 6.8432 -3.3833 3.5031 H 1 0.0000 50 H12 6.8995 -3.0500 1.7559 H 1 0.0000 51 H13 8.5518 1.7692 8.4260 H 1 0.0000 52 H14 6.4240 2.3051 10.3696 H 1 0.0000 53 H15 7.5251 1.0590 10.4441 H 1 0.0000 54 H16 8.1965 3.8766 10.4346 H 1 0.0000 55 H17 9.4294 3.7862 9.3174 H 1 0.0000 56 H18 5.7993 6.2851 5.1047 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_10 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 155.187904 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5170 6.5427 2.6515 C.3 1 0.0000 9 C7 -0.3557 6.2571 4.9917 C.3 1 0.0000 10 C8 -1.1425 5.0078 5.2053 C.2 1 0.0000 11 O1 -2.2531 4.8934 4.7082 O.2 1 0.0000 12 O2 -0.6768 4.0983 5.8746 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7586 2.1315 3.0845 C.ar 1 0.0000 16 C10 5.8552 1.4143 2.5765 C.ar 1 0.0000 17 C11 6.0430 0.0724 2.9246 C.ar 1 0.0000 18 C12 5.1430 -0.5646 3.7821 C.ar 1 0.0000 19 C13 4.0547 0.1513 4.2936 C.ar 1 0.0000 20 C14 3.8592 1.4912 3.9537 C.ar 1 0.0000 21 C15 7.1746 -0.6550 2.3922 C.2 1 0.0000 22 N3 8.3909 -0.2980 2.6287 N.2 1 0.0000 23 C16 9.2026 -1.2336 1.9906 C.3 1 0.0000 24 C17 8.2858 -2.2616 1.3333 C.3 1 0.0000 25 N4 7.0169 -1.7652 1.6064 N.pl3 1 0.0000 26 C18 5.7492 -2.2913 1.1654 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0644 4.0546 7.2501 C.ar 1 0.0000 29 C20 5.8308 4.9111 6.4419 C.ar 1 0.0000 30 C21 7.2245 4.7929 6.4141 C.ar 1 0.0000 31 C22 7.8645 3.8248 7.1916 C.ar 1 0.0000 32 C23 7.1014 2.9761 8.0015 C.ar 1 0.0000 33 C24 5.7101 3.0870 8.0378 C.ar 1 0.0000 34 C25 7.7805 1.9587 8.8206 C.3 1 0.0000 35 N5 8.1105 0.8133 7.9921 N.3 1 0.0000 36 N6 6.9030 1.5401 9.8977 N.3 1 0.0000 37 O5 5.2430 5.8121 5.7224 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3819 6.2620 2.0496 H 1 0.0000 40 H2 0.4415 7.6287 2.6942 H 1 0.0000 41 H3 -0.3870 6.1322 2.2025 H 1 0.0000 42 H4 -1.0180 7.0499 4.6447 H 1 0.0000 43 H5 0.1115 6.5576 5.9290 H 1 0.0000 44 H6 9.8495 -1.7240 2.7180 H 1 0.0000 45 H7 9.8140 -0.7429 1.2333 H 1 0.0000 46 H8 8.4227 -3.2480 1.7731 H 1 0.0000 47 H9 8.4622 -2.3141 0.2593 H 1 0.0000 48 H10 4.9423 -1.6691 1.5527 H 1 0.0000 49 H11 5.6311 -3.3100 1.5325 H 1 0.0000 50 H12 5.7158 -2.2913 0.0757 H 1 0.0000 51 H13 8.6938 2.3805 9.2384 H 1 0.0000 52 H14 7.2560 0.4192 7.6019 H 1 0.0000 53 H15 8.5809 0.1092 8.5607 H 1 0.0000 54 H16 6.0469 1.1460 9.5059 H 1 0.0000 55 H17 6.6706 2.3464 10.4788 H 1 0.0000 56 H18 5.9608 6.2714 5.2601 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_11 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 155.352811 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.3853 6.2035 4.9714 C.3 1 0.0000 9 C7 0.5483 6.5987 2.6711 C.3 1 0.0000 10 C8 1.3670 7.8437 2.5986 C.2 1 0.0000 11 O1 0.8704 8.8769 2.1747 O.2 1 0.0000 12 O2 2.5323 7.8320 2.9645 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8118 4.5024 1.8848 C.ar 1 0.0000 16 C10 4.8698 4.2961 0.4958 C.ar 1 0.0000 17 C11 5.1299 5.3669 -0.3661 C.ar 1 0.0000 18 C12 5.3315 6.6502 0.1470 C.ar 1 0.0000 19 C13 5.2671 6.8572 1.5296 C.ar 1 0.0000 20 C14 5.0065 5.7957 2.3982 C.ar 1 0.0000 21 C15 5.1897 5.1400 -1.7937 C.2 1 0.0000 22 N3 6.1538 5.5943 -2.5196 N.2 1 0.0000 23 C16 5.8993 5.1628 -3.8197 C.3 1 0.0000 24 C17 4.6202 4.3311 -3.7834 C.3 1 0.0000 25 N4 4.2243 4.4287 -2.4549 N.pl3 1 0.0000 26 C18 3.0307 3.8948 -1.8477 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.4521 3.0142 7.2697 C.ar 1 0.0000 29 C20 5.6136 2.9329 8.0561 C.ar 1 0.0000 30 C21 6.3912 1.7699 8.0456 C.ar 1 0.0000 31 C22 6.0171 0.6802 7.2557 C.ar 1 0.0000 32 C23 4.8567 0.7589 6.4775 C.ar 1 0.0000 33 C24 4.0728 1.9143 6.4822 C.ar 1 0.0000 34 C25 4.4655 -0.3928 5.6482 C.3 1 0.0000 35 N5 3.5941 0.0567 4.5779 N.3 1 0.0000 36 N6 3.7642 -1.3632 6.4678 N.3 1 0.0000 37 O5 5.9626 3.9383 8.7924 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1165 5.6973 5.8992 H 1 0.0000 40 H2 -1.3140 5.7847 4.5853 H 1 0.0000 41 H3 -0.5180 7.2679 5.1634 H 1 0.0000 42 H4 -0.4968 6.8381 2.4768 H 1 0.0000 43 H5 0.9029 5.8864 1.9267 H 1 0.0000 44 H6 6.7286 4.5536 -4.1795 H 1 0.0000 45 H7 5.7662 6.0207 -4.4787 H 1 0.0000 46 H8 4.8167 3.2961 -4.0577 H 1 0.0000 47 H9 3.8635 4.7467 -4.4482 H 1 0.0000 48 H10 3.0181 4.1463 -0.7871 H 1 0.0000 49 H11 3.0167 2.8119 -1.9647 H 1 0.0000 50 H12 2.1539 4.3243 -2.3326 H 1 0.0000 51 H13 5.3569 -0.8523 5.2228 H 1 0.0000 52 H14 2.7607 0.4860 4.9763 H 1 0.0000 53 H15 3.3238 -0.7421 4.0040 H 1 0.0000 54 H16 2.9298 -0.9321 6.8673 H 1 0.0000 55 H17 4.3774 -1.6776 7.2209 H 1 0.0000 56 H18 6.7777 3.6547 9.2342 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_12 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 155.605989 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4840 6.0073 4.8726 C.3 1 0.0000 9 C7 0.6470 6.7950 2.7702 C.3 1 0.0000 10 C8 -0.4451 7.8083 2.8490 C.2 1 0.0000 11 O1 -0.2087 8.9284 3.2768 O.2 1 0.0000 12 O2 -1.5746 7.5202 2.4842 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9689 2.2174 3.1998 C.ar 1 0.0000 16 C10 4.2192 1.5521 4.1848 C.ar 1 0.0000 17 C11 4.6347 0.3059 4.6659 C.ar 1 0.0000 18 C12 5.7972 -0.2882 4.1690 C.ar 1 0.0000 19 C13 6.5403 0.3711 3.1832 C.ar 1 0.0000 20 C14 6.1333 1.6142 2.6952 C.ar 1 0.0000 21 C15 3.8551 -0.3668 5.6821 C.2 1 0.0000 22 N3 4.3587 -1.2828 6.4371 N.2 1 0.0000 23 C16 3.3411 -1.6766 7.3035 C.3 1 0.0000 24 C17 2.1138 -0.8279 6.9831 C.3 1 0.0000 25 N4 2.5367 -0.0675 5.8996 N.pl3 1 0.0000 26 C18 1.7645 0.8714 5.1245 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.8820 4.8393 7.4127 C.ar 1 0.0000 29 C20 5.6587 4.6715 8.5714 C.ar 1 0.0000 30 C21 6.8620 5.3695 8.7198 C.ar 1 0.0000 31 C22 7.3016 6.2359 7.7161 C.ar 1 0.0000 32 C23 6.5311 6.3980 6.5592 C.ar 1 0.0000 33 C24 5.3296 5.7047 6.4005 C.ar 1 0.0000 34 C25 6.9995 7.3107 5.5033 C.3 1 0.0000 35 N5 8.2701 7.8921 5.8963 N.3 1 0.0000 36 N6 6.0236 8.3668 5.3088 N.3 1 0.0000 37 O5 5.2577 3.8673 9.5027 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.2801 5.3716 5.7349 H 1 0.0000 40 H2 -1.3468 5.6198 4.3319 H 1 0.0000 41 H3 -0.6915 7.0223 5.2101 H 1 0.0000 42 H4 0.4691 6.1328 1.9232 H 1 0.0000 43 H5 1.6037 7.3005 2.6423 H 1 0.0000 44 H6 3.6468 -1.5126 8.3369 H 1 0.0000 45 H7 3.1120 -2.7319 7.1556 H 1 0.0000 46 H8 1.8448 -0.1926 7.8253 H 1 0.0000 47 H9 1.2638 -1.4540 6.7131 H 1 0.0000 48 H10 2.3915 1.3010 4.3431 H 1 0.0000 49 H11 1.3988 1.6651 5.7746 H 1 0.0000 50 H12 0.9189 0.3562 4.6684 H 1 0.0000 51 H13 7.1251 6.7558 4.5743 H 1 0.0000 52 H14 8.1518 8.4110 6.7649 H 1 0.0000 53 H15 8.5935 8.5242 5.1640 H 1 0.0000 54 H16 5.9051 8.8857 6.1796 H 1 0.0000 55 H17 5.1302 7.9568 5.0338 H 1 0.0000 56 H18 5.9423 3.9154 10.1876 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_13 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 157.738184 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.1965 5.5683 2.9217 C.3 1 0.0000 9 C7 0.3581 7.2325 4.7225 C.3 1 0.0000 10 C8 -0.6354 6.9281 5.7929 C.2 1 0.0000 11 O1 -0.5941 7.5332 6.8539 O.2 1 0.0000 12 O2 -1.4912 6.0762 5.6092 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.7157 4.4721 1.8274 C.ar 1 0.0000 16 C10 4.8898 4.1909 0.4615 C.ar 1 0.0000 17 C11 5.0521 5.2326 -0.4581 C.ar 1 0.0000 18 C12 5.0399 6.5608 -0.0261 C.ar 1 0.0000 19 C13 4.8597 6.8413 1.3331 C.ar 1 0.0000 20 C14 4.6952 5.8092 2.2587 C.ar 1 0.0000 21 C15 5.2333 4.9289 -1.8610 C.2 1 0.0000 22 N3 4.4465 4.1283 -2.4956 N.2 1 0.0000 23 C16 4.8999 4.0993 -3.8127 C.3 1 0.0000 24 C17 6.0942 5.0450 -3.9062 C.3 1 0.0000 25 N4 6.2520 5.4759 -2.5945 N.pl3 1 0.0000 26 C18 7.2800 6.3373 -2.0657 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.1671 2.8712 7.3276 C.ar 1 0.0000 29 C20 3.5782 1.8635 6.5454 C.ar 1 0.0000 30 C21 4.0548 0.5499 6.6139 C.ar 1 0.0000 31 C22 5.1211 0.2312 7.4581 C.ar 1 0.0000 32 C23 5.7117 1.2362 8.2322 C.ar 1 0.0000 33 C24 5.2448 2.5505 8.1699 C.ar 1 0.0000 34 C25 6.8366 0.8958 9.1190 C.3 1 0.0000 35 N5 7.9146 0.3234 8.3333 N.3 1 0.0000 36 N6 6.3963 -0.0674 10.1108 N.3 1 0.0000 37 O5 2.5924 2.1543 5.7590 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.1980 4.6446 2.4971 H 1 0.0000 40 H2 -0.2406 6.3338 2.1477 H 1 0.0000 41 H3 -1.1969 5.3896 3.3146 H 1 0.0000 42 H4 -0.0604 7.9677 4.0355 H 1 0.0000 43 H5 1.2670 7.6309 5.1723 H 1 0.0000 44 H6 4.1098 4.4308 -4.4866 H 1 0.0000 45 H7 5.2050 3.0877 -4.0805 H 1 0.0000 46 H8 5.8817 5.8815 -4.5697 H 1 0.0000 47 H9 6.9832 4.5203 -4.2548 H 1 0.0000 48 H10 7.1197 6.4820 -0.9973 H 1 0.0000 49 H11 7.2430 7.3007 -2.5727 H 1 0.0000 50 H12 8.2558 5.8788 -2.2271 H 1 0.0000 51 H13 7.1895 1.7971 9.6186 H 1 0.0000 52 H14 7.5839 -0.5195 7.8665 H 1 0.0000 53 H15 8.6932 0.0879 8.9487 H 1 0.0000 54 H16 6.0645 -0.9113 9.6424 H 1 0.0000 55 H17 5.6375 0.3356 10.6618 H 1 0.0000 56 H18 2.3571 1.3165 5.3314 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_14 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 158.022122 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.6978 6.9119 2.8534 C.3 1 0.0000 9 C7 -0.5365 5.8879 4.7892 C.3 1 0.0000 10 C8 -1.6314 6.6804 4.1579 C.2 1 0.0000 11 O1 -1.8368 6.5885 2.9566 O.2 1 0.0000 12 O2 -2.3241 7.4192 4.8407 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9834 4.5339 1.9990 C.ar 1 0.0000 16 C10 5.5079 4.3575 0.7072 C.ar 1 0.0000 17 C11 5.9414 5.4613 -0.0350 C.ar 1 0.0000 18 C12 5.8540 6.7480 0.5013 C.ar 1 0.0000 19 C13 5.3254 6.9247 1.7850 C.ar 1 0.0000 20 C14 4.8884 5.8300 2.5333 C.ar 1 0.0000 21 C15 6.4820 5.2651 -1.3626 C.2 1 0.0000 22 N3 6.1871 4.2326 -2.0764 N.2 1 0.0000 23 C16 6.8555 4.3930 -3.2883 C.3 1 0.0000 24 C17 7.6018 5.7229 -3.2264 C.3 1 0.0000 25 N4 7.3382 6.1667 -1.9362 N.pl3 1 0.0000 26 C18 7.8490 7.3484 -1.2873 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0687 4.1695 7.2654 C.ar 1 0.0000 29 C20 5.7853 3.2021 7.9897 C.ar 1 0.0000 30 C21 7.1842 3.2183 7.9933 C.ar 1 0.0000 31 C22 7.8787 4.1943 7.2747 C.ar 1 0.0000 32 C23 7.1648 5.1539 6.5481 C.ar 1 0.0000 33 C24 5.7687 5.1455 6.5365 C.ar 1 0.0000 34 C25 7.9012 6.1794 5.7908 C.3 1 0.0000 35 N5 8.6692 5.5424 4.7365 N.3 1 0.0000 36 N6 8.7993 6.8881 6.6832 N.3 1 0.0000 37 O5 5.1467 2.2935 8.6541 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.6820 6.8745 2.3850 H 1 0.0000 40 H2 0.4924 7.9288 3.1857 H 1 0.0000 41 H3 -0.0595 6.6042 2.1330 H 1 0.0000 42 H4 -0.3499 6.2617 5.7957 H 1 0.0000 43 H5 -0.8284 4.8393 4.8388 H 1 0.0000 44 H6 6.1396 4.4065 -4.1102 H 1 0.0000 45 H7 7.5625 3.5767 -3.4359 H 1 0.0000 46 H8 7.2186 6.4231 -3.9667 H 1 0.0000 47 H9 8.6710 5.5798 -3.3797 H 1 0.0000 48 H10 7.4495 7.4093 -0.2749 H 1 0.0000 49 H11 7.5481 8.2310 -1.8505 H 1 0.0000 50 H12 8.9371 7.2974 -1.2452 H 1 0.0000 51 H13 7.1945 6.8827 5.3518 H 1 0.0000 52 H14 9.3300 4.8851 5.1477 H 1 0.0000 53 H15 9.1789 6.2539 4.2126 H 1 0.0000 54 H16 9.4604 6.2288 7.0953 H 1 0.0000 55 H17 8.2583 7.3345 7.4248 H 1 0.0000 56 H18 5.8374 1.7506 9.0641 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_15 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 158.035988 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.5535 5.3349 3.6199 C.3 1 0.0000 9 C7 0.7157 7.4668 4.0243 C.3 1 0.0000 10 C8 -0.1407 8.0111 2.9307 C.2 1 0.0000 11 O1 -1.3132 8.2782 3.1491 O.2 1 0.0000 12 O2 0.3293 8.1921 1.8179 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.5665 2.7530 3.3750 C.ar 1 0.0000 16 C10 6.8835 2.7914 2.8860 C.ar 1 0.0000 17 C11 7.8970 2.0754 3.5320 C.ar 1 0.0000 18 C12 7.6083 1.3185 4.6698 C.ar 1 0.0000 19 C13 6.2982 1.2856 5.1610 C.ar 1 0.0000 20 C14 5.2799 1.9979 4.5247 C.ar 1 0.0000 21 C15 9.2479 2.1213 3.0163 C.2 1 0.0000 22 N3 10.0668 1.1346 3.1523 N.2 1 0.0000 23 C16 11.2460 1.5163 2.5157 C.3 1 0.0000 24 C17 11.0190 2.9063 1.9280 C.3 1 0.0000 25 N4 9.7331 3.2170 2.3536 N.pl3 1 0.0000 26 C18 9.0103 4.4483 2.1542 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0373 3.8721 7.2314 C.ar 1 0.0000 29 C20 5.9337 4.7495 6.5984 C.ar 1 0.0000 30 C21 7.2988 4.4475 6.5500 C.ar 1 0.0000 31 C22 7.7811 3.2733 7.1331 C.ar 1 0.0000 32 C23 6.8891 2.4027 7.7692 C.ar 1 0.0000 33 C24 5.5251 2.6956 7.8246 C.ar 1 0.0000 34 C25 7.4023 1.1674 8.3839 C.3 1 0.0000 35 N5 6.3764 0.1416 8.3354 N.3 1 0.0000 36 N6 7.7616 1.4276 9.7655 N.3 1 0.0000 37 O5 5.4925 5.8404 6.0598 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3948 4.2565 3.6555 H 1 0.0000 40 H2 -0.8360 5.6270 2.6091 H 1 0.0000 41 H3 -1.3481 5.6084 4.3135 H 1 0.0000 42 H4 1.7431 7.8013 3.8831 H 1 0.0000 43 H5 0.3465 7.8214 4.9861 H 1 0.0000 44 H6 11.4854 0.8109 1.7199 H 1 0.0000 45 H7 12.0655 1.5457 3.2338 H 1 0.0000 46 H8 11.0772 2.8875 0.8410 H 1 0.0000 47 H9 11.7432 3.6203 2.3191 H 1 0.0000 48 H10 8.0242 4.3699 2.6123 H 1 0.0000 49 H11 8.9014 4.6369 1.0869 H 1 0.0000 50 H12 9.5595 5.2699 2.6145 H 1 0.0000 51 H13 8.2814 0.8288 7.8370 H 1 0.0000 52 H14 5.5548 0.4588 8.8473 H 1 0.0000 53 H15 6.7332 -0.7137 8.7616 H 1 0.0000 54 H16 6.9381 1.7460 10.2774 H 1 0.0000 55 H17 8.4820 2.1499 9.7985 H 1 0.0000 56 H18 6.2778 6.2741 5.6922 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_16 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 158.193959 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4047 6.1671 4.9565 C.3 1 0.0000 9 C7 0.5677 6.6352 2.6860 C.3 1 0.0000 10 C8 -0.7204 7.3818 2.5917 C.2 1 0.0000 11 O1 -0.7394 8.5909 2.7687 O.2 1 0.0000 12 O2 -1.7556 6.7863 2.3354 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.2072 2.3705 3.3013 C.ar 1 0.0000 16 C10 6.3214 1.7933 2.6685 C.ar 1 0.0000 17 C11 6.9649 0.6906 3.2405 C.ar 1 0.0000 18 C12 6.5065 0.1561 4.4468 C.ar 1 0.0000 19 C13 5.4011 0.7350 5.0807 C.ar 1 0.0000 20 C14 4.7529 1.8366 4.5191 C.ar 1 0.0000 21 C15 8.1091 0.1044 2.5770 C.2 1 0.0000 22 N3 8.0755 -0.2476 1.3370 N.2 1 0.0000 23 C16 9.3450 -0.7368 1.0363 C.3 1 0.0000 24 C17 10.1960 -0.6051 2.2964 C.3 1 0.0000 25 N4 9.2936 -0.1095 3.2298 N.pl3 1 0.0000 26 C18 9.5226 0.1464 4.6300 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0393 4.4419 7.3125 C.ar 1 0.0000 29 C20 5.5319 5.6399 6.7681 C.ar 1 0.0000 30 C21 6.9027 5.9174 6.8017 C.ar 1 0.0000 31 C22 7.7911 5.0073 7.3793 C.ar 1 0.0000 32 C23 7.2996 3.8171 7.9272 C.ar 1 0.0000 33 C24 5.9332 3.5314 7.9003 C.ar 1 0.0000 34 C25 8.2396 2.8619 8.5364 C.3 1 0.0000 35 N5 7.6683 1.5282 8.4935 N.3 1 0.0000 36 N6 8.4861 3.2386 9.9158 N.3 1 0.0000 37 O5 4.7125 6.4882 6.2352 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1485 5.6368 5.8744 H 1 0.0000 40 H2 -1.3224 5.7519 4.5415 H 1 0.0000 41 H3 -0.5499 7.2244 5.1760 H 1 0.0000 42 H4 0.5989 5.8639 1.9169 H 1 0.0000 43 H5 1.3991 7.3248 2.5437 H 1 0.0000 44 H6 9.7869 -0.1552 0.2272 H 1 0.0000 45 H7 9.2813 -1.7833 0.7386 H 1 0.0000 46 H8 11.0205 0.0890 2.1429 H 1 0.0000 47 H9 10.5880 -1.5730 2.6075 H 1 0.0000 48 H10 8.6098 0.5330 5.0834 H 1 0.0000 49 H11 10.3214 0.8788 4.7396 H 1 0.0000 50 H12 9.8091 -0.7812 5.1261 H 1 0.0000 51 H13 9.1777 2.8737 7.9829 H 1 0.0000 52 H14 6.7912 1.5178 9.0116 H 1 0.0000 53 H15 8.3205 0.8673 8.9159 H 1 0.0000 54 H16 7.6068 3.2286 10.4340 H 1 0.0000 55 H17 8.8866 4.1770 9.9450 H 1 0.0000 56 H18 5.2710 7.2214 5.9344 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_17 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 159.215037 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4503 6.0773 4.9132 C.3 1 0.0000 9 C7 0.6133 6.7249 2.7295 C.3 1 0.0000 10 C8 1.6336 7.8133 2.7228 C.2 1 0.0000 11 O1 1.3508 8.9122 2.2687 O.2 1 0.0000 12 O2 2.7504 7.6080 3.1727 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.0625 2.2700 3.2436 C.ar 1 0.0000 16 C10 6.3685 1.8554 2.9312 C.ar 1 0.0000 17 C11 6.8675 0.6519 3.4408 C.ar 1 0.0000 18 C12 6.0722 -0.1461 4.2664 C.ar 1 0.0000 19 C13 4.7740 0.2699 4.5832 C.ar 1 0.0000 20 C14 4.2672 1.4699 4.0812 C.ar 1 0.0000 21 C15 8.2127 0.2356 3.1089 C.2 1 0.0000 22 N3 8.5368 -1.0074 2.9965 N.2 1 0.0000 23 C16 9.8845 -1.0282 2.6436 C.3 1 0.0000 24 C17 10.3483 0.4209 2.5240 C.3 1 0.0000 25 N4 9.2184 1.1399 2.8948 N.pl3 1 0.0000 26 C18 9.0884 2.5686 3.0376 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 3.4473 5.3699 7.8835 C.ar 1 0.0000 29 C20 3.0719 5.4145 9.2367 C.ar 1 0.0000 30 C21 2.8123 6.6421 9.8554 C.ar 1 0.0000 31 C22 2.9272 7.8324 9.1335 C.ar 1 0.0000 32 C23 3.3075 7.7883 7.7875 C.ar 1 0.0000 33 C24 3.5705 6.5685 7.1611 C.ar 1 0.0000 34 C25 3.4291 9.0455 7.0313 C.3 1 0.0000 35 N5 4.4144 9.8993 7.6694 N.3 1 0.0000 36 N6 2.1456 9.7219 7.0074 N.3 1 0.0000 37 O5 2.9675 4.3148 9.9110 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.2243 5.4879 5.8024 H 1 0.0000 40 H2 -1.3388 5.6753 4.4274 H 1 0.0000 41 H3 -0.6292 7.1133 5.1996 H 1 0.0000 42 H4 -0.3795 7.1554 2.6010 H 1 0.0000 43 H5 0.8169 6.0305 1.9150 H 1 0.0000 44 H6 10.0124 -1.5392 1.6893 H 1 0.0000 45 H7 10.4637 -1.5416 3.4110 H 1 0.0000 46 H8 10.6435 0.6558 1.5028 H 1 0.0000 47 H9 11.1794 0.6235 3.1991 H 1 0.0000 48 H10 8.0705 2.8128 3.3419 H 1 0.0000 49 H11 9.3088 3.0504 2.0859 H 1 0.0000 50 H12 9.7880 2.9225 3.7951 H 1 0.0000 51 H13 3.7438 8.8260 6.0117 H 1 0.0000 52 H14 4.1195 10.1044 8.6226 H 1 0.0000 53 H15 4.4978 10.7700 7.1446 H 1 0.0000 54 H16 1.8505 9.9263 7.9628 H 1 0.0000 55 H17 1.4533 9.1201 6.5597 H 1 0.0000 56 H18 2.7021 4.5909 10.8017 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_18 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 159.226261 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0977 6.9391 4.9565 C.3 1 0.0000 9 C7 0.0652 5.8626 2.6851 C.3 1 0.0000 10 C8 -1.1242 6.7571 2.5814 C.2 1 0.0000 11 O1 -1.1319 7.6706 1.7696 O.2 1 0.0000 12 O2 -2.0910 6.5759 3.3054 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.8527 3.4595 3.2235 C.ar 1 0.0000 16 C10 6.7552 2.4414 2.8714 C.ar 1 0.0000 17 C11 8.0590 2.4479 3.3786 C.ar 1 0.0000 18 C12 8.4749 3.4681 4.2372 C.ar 1 0.0000 19 C13 7.5784 4.4858 4.5826 C.ar 1 0.0000 20 C14 6.2757 4.4895 4.0806 C.ar 1 0.0000 21 C15 8.9769 1.3921 3.0104 C.2 1 0.0000 22 N3 9.2089 1.0846 1.7798 N.2 1 0.0000 23 C16 10.1528 0.0600 1.8055 C.3 1 0.0000 24 C17 10.4986 -0.2066 3.2679 C.3 1 0.0000 25 N4 9.6521 0.6593 3.9496 N.pl3 1 0.0000 26 C18 9.4872 0.7925 5.3757 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 3.9929 2.8222 7.3686 C.ar 1 0.0000 29 C20 3.2728 1.8769 6.6190 C.ar 1 0.0000 30 C21 3.5721 0.5148 6.7291 C.ar 1 0.0000 31 C22 4.5909 0.0848 7.5827 C.ar 1 0.0000 32 C23 5.3124 1.0270 8.3244 C.ar 1 0.0000 33 C24 5.0227 2.3888 8.2203 C.ar 1 0.0000 34 C25 6.3864 0.5692 9.2212 C.3 1 0.0000 35 N5 6.8105 1.6695 10.0676 N.3 1 0.0000 36 N6 7.5114 0.1050 8.4311 N.3 1 0.0000 37 O5 2.3304 2.2704 5.8239 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.6850 6.9181 5.8752 H 1 0.0000 40 H2 -0.9281 6.6439 5.1747 H 1 0.0000 41 H3 0.1063 7.9469 4.5425 H 1 0.0000 42 H4 -0.2448 4.8269 2.5485 H 1 0.0000 43 H5 0.7896 6.1299 1.9163 H 1 0.0000 44 H6 11.0473 0.3631 1.2614 H 1 0.0000 45 H7 9.7391 -0.8404 1.3514 H 1 0.0000 46 H8 11.5424 0.0248 3.4731 H 1 0.0000 47 H9 10.2959 -1.2431 3.5360 H 1 0.0000 48 H10 8.7446 1.5623 5.5859 H 1 0.0000 49 H11 10.4385 1.0720 5.8268 H 1 0.0000 50 H12 9.1524 -0.1577 5.7923 H 1 0.0000 51 H13 6.0169 -0.2460 9.8421 H 1 0.0000 52 H14 7.1561 2.4313 9.4863 H 1 0.0000 53 H15 7.5545 1.3511 10.6884 H 1 0.0000 54 H16 7.8566 0.8686 7.8484 H 1 0.0000 55 H17 7.2118 -0.6678 7.8353 H 1 0.0000 56 H18 1.9847 1.4580 5.4233 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_19 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 162.206943 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.1865 7.0472 4.8936 C.3 1 0.0000 9 C7 -0.0237 5.7543 2.7479 C.3 1 0.0000 10 C8 -1.4871 5.9696 2.9416 C.2 1 0.0000 11 O1 -2.0142 6.9907 2.5256 O.2 1 0.0000 12 O2 -2.1594 5.1252 3.5135 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1176 2.3054 3.2671 C.ar 1 0.0000 16 C10 6.3443 1.8174 2.7854 C.ar 1 0.0000 17 C11 6.8979 0.6493 3.3203 C.ar 1 0.0000 18 C12 6.2367 -0.0400 4.3395 C.ar 1 0.0000 19 C13 5.0184 0.4496 4.8242 C.ar 1 0.0000 20 C14 4.4583 1.6152 4.2983 C.ar 1 0.0000 21 C15 8.1600 0.1563 2.8132 C.2 1 0.0000 22 N3 8.4358 0.1484 1.5536 N.2 1 0.0000 23 C16 9.7287 -0.3585 1.4410 C.3 1 0.0000 24 C17 10.2330 -0.6425 2.8532 C.3 1 0.0000 25 N4 9.1339 -0.3299 3.6439 N.pl3 1 0.0000 26 C18 9.0040 -0.4745 5.0725 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 3.4257 5.3628 7.8884 C.ar 1 0.0000 29 C20 3.8055 6.5720 7.2821 C.ar 1 0.0000 30 C21 3.5446 7.7908 7.9174 C.ar 1 0.0000 31 C22 2.9021 7.8148 9.1575 C.ar 1 0.0000 32 C23 2.5180 6.6106 9.7583 C.ar 1 0.0000 33 C24 2.7722 5.3891 9.1318 C.ar 1 0.0000 34 C25 1.8394 6.6411 11.0644 C.3 1 0.0000 35 N5 2.8308 6.7156 12.1219 N.3 1 0.0000 36 N6 1.0483 5.4356 11.2267 N.3 1 0.0000 37 O5 4.3979 6.5555 6.1315 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.8324 7.0976 5.7708 H 1 0.0000 40 H2 -0.8299 6.8082 5.2045 H 1 0.0000 41 H3 0.1939 8.0087 4.3810 H 1 0.0000 42 H4 0.1557 4.7238 2.4423 H 1 0.0000 43 H5 0.3449 6.4315 1.9781 H 1 0.0000 44 H6 10.3751 0.3728 0.9557 H 1 0.0000 45 H7 9.7196 -1.2790 0.8576 H 1 0.0000 46 H8 11.0847 -0.0111 3.1005 H 1 0.0000 47 H9 10.5111 -1.6899 2.9669 H 1 0.0000 48 H10 8.0147 -0.1390 5.3838 H 1 0.0000 49 H11 9.7647 0.1266 5.5691 H 1 0.0000 50 H12 9.1337 -1.5222 5.3442 H 1 0.0000 51 H13 1.1883 7.5130 11.1140 H 1 0.0000 52 H14 3.4392 5.8999 12.0750 H 1 0.0000 53 H15 2.3595 6.7366 13.0263 H 1 0.0000 54 H16 1.6584 4.6188 11.1789 H 1 0.0000 55 H17 0.3524 5.3834 10.4818 H 1 0.0000 56 H18 4.5593 7.4876 5.9191 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_20 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 162.373640 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.2982 7.1718 4.7893 C.3 1 0.0000 9 C7 -0.1355 5.6295 2.8521 C.3 1 0.0000 10 C8 -1.5553 6.0183 3.0936 C.2 1 0.0000 11 O1 -2.4256 5.1610 3.1275 O.2 1 0.0000 12 O2 -1.8485 7.1924 3.2597 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3597 2.5053 3.3470 C.ar 1 0.0000 16 C10 6.6834 2.3048 2.9195 C.ar 1 0.0000 17 C11 7.4851 1.3382 3.5361 C.ar 1 0.0000 18 C12 6.9768 0.5663 4.5833 C.ar 1 0.0000 19 C13 5.6608 0.7705 5.0138 C.ar 1 0.0000 20 C14 4.8531 1.7336 4.4063 C.ar 1 0.0000 21 C15 8.8450 1.1401 3.0842 C.2 1 0.0000 22 N3 9.4125 -0.0176 3.1069 N.2 1 0.0000 23 C16 10.6886 0.1635 2.5776 C.3 1 0.0000 24 C17 10.8179 1.6338 2.1890 C.3 1 0.0000 25 N4 9.6068 2.1726 2.6059 N.pl3 1 0.0000 26 C18 9.1915 3.5524 2.5596 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5986 3.5681 7.8591 C.ar 1 0.0000 29 C20 2.5382 3.4208 9.2551 C.ar 1 0.0000 30 C21 1.4316 2.8065 9.8512 C.ar 1 0.0000 31 C22 0.3775 2.3378 9.0634 C.ar 1 0.0000 32 C23 0.4349 2.4905 7.6735 C.ar 1 0.0000 33 C24 1.5339 3.1036 7.0689 C.ar 1 0.0000 34 C25 -0.6793 1.9967 6.8476 C.3 1 0.0000 35 N5 -1.8826 2.7446 7.1632 N.3 1 0.0000 36 N6 -0.8984 0.5889 7.1225 N.3 1 0.0000 37 O5 3.5105 3.8565 9.9898 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.0178 7.3045 5.5979 H 1 0.0000 40 H2 -0.6952 7.0174 5.2092 H 1 0.0000 41 H3 0.2928 8.0600 4.1582 H 1 0.0000 42 H4 -0.0720 4.5507 2.7118 H 1 0.0000 43 H5 0.2333 6.1348 1.9600 H 1 0.0000 44 H6 10.8203 -0.4663 1.6978 H 1 0.0000 45 H7 11.4418 -0.0915 3.3230 H 1 0.0000 46 H8 10.9463 1.7460 1.1138 H 1 0.0000 47 H9 11.6536 2.1039 2.7066 H 1 0.0000 48 H10 8.1831 3.6429 2.9637 H 1 0.0000 49 H11 9.2021 3.9005 1.5275 H 1 0.0000 50 H12 9.8761 4.1573 3.1544 H 1 0.0000 51 H13 -0.4352 2.1280 5.7941 H 1 0.0000 52 H14 -2.1104 2.6212 8.1484 H 1 0.0000 53 H15 -2.6538 2.4016 6.5904 H 1 0.0000 54 H16 -1.1258 0.4660 8.1098 H 1 0.0000 55 H17 -0.0512 0.0642 6.9015 H 1 0.0000 56 H18 3.2503 3.6475 10.9000 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_21 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 162.625745 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.1231 6.9709 4.9402 C.3 1 0.0000 9 C7 0.0397 5.8307 2.7013 C.3 1 0.0000 10 C8 -1.2600 6.5626 2.6750 C.2 1 0.0000 11 O1 -1.3427 7.6391 2.1025 O.2 1 0.0000 12 O2 -2.2419 6.0858 3.2231 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.2935 2.4427 3.3293 C.ar 1 0.0000 16 C10 6.5863 2.1352 2.8721 C.ar 1 0.0000 17 C11 7.3200 1.1053 3.4707 C.ar 1 0.0000 18 C12 6.7740 0.3761 4.5296 C.ar 1 0.0000 19 C13 5.4893 0.6867 4.9896 C.ar 1 0.0000 20 C14 4.7496 1.7136 4.4002 C.ar 1 0.0000 21 C15 8.6486 0.7972 2.9883 C.2 1 0.0000 22 N3 9.5342 1.7130 2.7885 N.2 1 0.0000 23 C16 10.6854 1.0551 2.3606 C.3 1 0.0000 24 C17 10.3812 -0.4404 2.3528 C.3 1 0.0000 25 N4 9.0408 -0.4863 2.7167 N.pl3 1 0.0000 26 C18 8.1889 -1.6460 2.8049 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0503 3.9402 7.2376 C.ar 1 0.0000 29 C20 5.8876 4.7783 6.4822 C.ar 1 0.0000 30 C21 7.2663 4.5443 6.4411 C.ar 1 0.0000 31 C22 7.8209 3.4779 7.1529 C.ar 1 0.0000 32 C23 6.9876 2.6472 7.9104 C.ar 1 0.0000 33 C24 5.6107 2.8731 7.9595 C.ar 1 0.0000 34 C25 7.5769 1.5258 8.6603 C.3 1 0.0000 35 N5 7.9186 0.4563 7.7403 N.3 1 0.0000 36 N6 6.6183 1.0384 9.6344 N.3 1 0.0000 37 O5 5.3793 5.7698 5.8239 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.7272 6.9709 5.8482 H 1 0.0000 40 H2 -0.9007 6.6908 5.1855 H 1 0.0000 41 H3 0.1322 7.9665 4.4976 H 1 0.0000 42 H4 -0.1367 4.7687 2.5331 H 1 0.0000 43 H5 0.6920 6.2195 1.9199 H 1 0.0000 44 H6 11.5094 1.2632 3.0432 H 1 0.0000 45 H7 10.9530 1.3851 1.3569 H 1 0.0000 46 H8 11.0004 -0.9710 3.0741 H 1 0.0000 47 H9 10.5317 -0.8659 1.3610 H 1 0.0000 48 H10 7.1904 -1.3413 3.1185 H 1 0.0000 49 H11 8.6009 -2.3449 3.5318 H 1 0.0000 50 H12 8.1309 -2.1285 1.8290 H 1 0.0000 51 H13 8.4759 1.8656 9.1731 H 1 0.0000 52 H14 7.0774 0.1388 7.2614 H 1 0.0000 53 H15 8.3267 -0.3201 8.2611 H 1 0.0000 54 H16 5.7756 0.7212 9.1539 H 1 0.0000 55 H17 6.3777 1.7915 10.2800 H 1 0.0000 56 H18 6.1341 6.1952 5.3887 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_22 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 162.734619 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.3755 6.2218 4.9783 C.3 1 0.0000 9 C7 0.5385 6.5804 2.6641 C.3 1 0.0000 10 C8 1.5392 7.6723 2.4856 C.2 1 0.0000 11 O1 1.9592 8.2804 3.4589 O.2 1 0.0000 12 O2 1.9408 7.9575 1.3679 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.2072 2.3705 3.3013 C.ar 1 0.0000 16 C10 6.5976 2.2186 3.1645 C.ar 1 0.0000 17 C11 7.2462 1.1166 3.7322 C.ar 1 0.0000 18 C12 6.5170 0.1598 4.4419 C.ar 1 0.0000 19 C13 5.1333 0.3145 4.5842 C.ar 1 0.0000 20 C14 4.4768 1.4113 4.0229 C.ar 1 0.0000 21 C15 8.6776 0.9710 3.5813 C.2 1 0.0000 22 N3 9.3368 1.5955 2.6658 N.2 1 0.0000 23 C16 10.6736 1.2428 2.8389 C.3 1 0.0000 24 C17 10.7476 0.3082 4.0432 C.3 1 0.0000 25 N4 9.4137 0.1606 4.4038 N.pl3 1 0.0000 26 C18 8.8672 -0.6765 5.4426 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0438 4.4196 7.3080 C.ar 1 0.0000 29 C20 5.5702 5.5429 6.6483 C.ar 1 0.0000 30 C21 6.9457 5.7967 6.6782 C.ar 1 0.0000 31 C22 7.8053 4.9373 7.3665 C.ar 1 0.0000 32 C23 7.2800 3.8221 8.0290 C.ar 1 0.0000 33 C24 5.9087 3.5608 8.0067 C.ar 1 0.0000 34 C25 8.1897 2.9203 8.7547 C.3 1 0.0000 35 N5 9.3043 2.5650 7.8954 N.3 1 0.0000 36 N6 7.4737 1.7186 9.1403 N.3 1 0.0000 37 O5 4.7777 6.3443 6.0122 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1001 5.7277 5.9107 H 1 0.0000 40 H2 -1.3094 5.8015 4.6068 H 1 0.0000 41 H3 -0.5019 7.2893 5.1564 H 1 0.0000 42 H4 -0.4664 6.9834 2.5407 H 1 0.0000 43 H5 0.7123 5.8026 1.9212 H 1 0.0000 44 H6 11.2737 2.1340 3.0228 H 1 0.0000 45 H7 11.0436 0.7329 1.9494 H 1 0.0000 46 H8 11.3241 0.7543 4.8517 H 1 0.0000 47 H9 11.1866 -0.6506 3.7688 H 1 0.0000 48 H10 7.7833 -0.5638 5.4683 H 1 0.0000 49 H11 9.2863 -0.3826 6.4041 H 1 0.0000 50 H12 9.1187 -1.7176 5.2392 H 1 0.0000 51 H13 8.5633 3.4230 9.6459 H 1 0.0000 52 H14 8.9542 2.0947 7.0623 H 1 0.0000 53 H15 9.9337 1.9402 8.3992 H 1 0.0000 54 H16 7.1226 1.2485 8.3052 H 1 0.0000 55 H17 6.6894 1.9697 9.7434 H 1 0.0000 56 H18 5.3563 7.0305 5.6455 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_23 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 163.540650 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.5222 5.9224 4.8146 C.3 1 0.0000 9 C7 0.6851 6.8799 2.8283 C.3 1 0.0000 10 C8 -0.5017 7.7830 2.8664 C.2 1 0.0000 11 O1 -1.2734 7.8170 1.9194 O.2 1 0.0000 12 O2 -0.7039 8.4868 3.8440 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.6200 4.4330 1.7749 C.ar 1 0.0000 16 C10 4.6203 4.0957 0.4106 C.ar 1 0.0000 17 C11 4.6856 5.0974 -0.5637 C.ar 1 0.0000 18 C12 4.7483 6.4413 -0.1881 C.ar 1 0.0000 19 C13 4.7411 6.7778 1.1703 C.ar 1 0.0000 20 C14 4.6746 5.7859 2.1504 C.ar 1 0.0000 21 C15 4.6881 4.7361 -1.9646 C.2 1 0.0000 22 N3 4.1926 3.6225 -2.3856 N.2 1 0.0000 23 C16 4.3404 3.6293 -3.7710 C.3 1 0.0000 24 C17 4.9901 4.9559 -4.1550 C.3 1 0.0000 25 N4 5.2174 5.5580 -2.9234 N.pl3 1 0.0000 26 C18 5.8804 6.8113 -2.6622 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.7583 3.2923 7.2252 C.ar 1 0.0000 29 C20 6.0323 3.7107 7.6446 C.ar 1 0.0000 30 C21 7.1172 2.8292 7.5875 C.ar 1 0.0000 31 C22 6.9412 1.5261 7.1160 C.ar 1 0.0000 32 C23 5.6709 1.1076 6.7044 C.ar 1 0.0000 33 C24 4.5813 1.9789 6.7591 C.ar 1 0.0000 34 C25 5.4900 -0.2673 6.2101 C.3 1 0.0000 35 N5 5.9850 -1.2056 7.2008 N.3 1 0.0000 36 N6 6.2272 -0.4371 4.9719 N.3 1 0.0000 37 O5 6.1999 4.9158 8.0857 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3434 5.2309 5.6386 H 1 0.0000 40 H2 -1.3506 5.5581 4.2081 H 1 0.0000 41 H3 -0.7675 6.9066 5.2127 H 1 0.0000 42 H4 0.6502 6.2703 1.9257 H 1 0.0000 43 H5 1.5966 7.4768 2.8292 H 1 0.0000 44 H6 3.3656 3.5404 -4.2505 H 1 0.0000 45 H7 4.9756 2.8004 -4.0829 H 1 0.0000 46 H8 4.3211 5.5582 -4.7672 H 1 0.0000 47 H9 5.9258 4.7939 -4.6894 H 1 0.0000 48 H10 5.8945 6.9988 -1.5885 H 1 0.0000 49 H11 5.3462 7.6166 -3.1649 H 1 0.0000 50 H12 6.9035 6.7650 -3.0356 H 1 0.0000 51 H13 4.4313 -0.4517 6.0314 H 1 0.0000 52 H14 6.9750 -1.0328 7.3671 H 1 0.0000 53 H15 5.8592 -2.1577 6.8571 H 1 0.0000 54 H16 7.2188 -0.2631 5.1392 H 1 0.0000 55 H17 5.8792 0.2240 4.2764 H 1 0.0000 56 H18 7.1414 4.9719 8.3106 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_24 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 164.187393 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.6207 6.7417 2.7391 C.3 1 0.0000 9 C7 -0.4594 6.0581 4.9037 C.3 1 0.0000 10 C8 -1.6769 6.4946 4.1603 C.2 1 0.0000 11 O1 -1.8090 6.2032 2.9808 O.2 1 0.0000 12 O2 -2.5428 7.1408 4.7299 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.0625 2.2700 3.2436 C.ar 1 0.0000 16 C10 4.4620 1.6741 4.3658 C.ar 1 0.0000 17 C11 4.9734 0.4822 4.8900 C.ar 1 0.0000 18 C12 6.0838 -0.1265 4.3005 C.ar 1 0.0000 19 C13 6.6778 0.4631 3.1788 C.ar 1 0.0000 20 C14 6.1742 1.6516 2.6469 C.ar 1 0.0000 21 C15 4.3473 -0.1190 6.0474 C.2 1 0.0000 22 N3 5.0172 -0.8054 6.9094 N.2 1 0.0000 23 C16 4.1063 -1.1969 7.8883 C.3 1 0.0000 24 C17 2.7483 -0.6129 7.5091 C.3 1 0.0000 25 N4 3.0061 0.0077 6.2928 N.pl3 1 0.0000 26 C18 2.0669 0.6717 5.4236 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0676 4.2154 7.2722 C.ar 1 0.0000 29 C20 5.8138 3.2413 7.9566 C.ar 1 0.0000 30 C21 7.2114 3.3038 7.9676 C.ar 1 0.0000 31 C22 7.8752 4.3331 7.2959 C.ar 1 0.0000 32 C23 7.1321 5.2995 6.6088 C.ar 1 0.0000 33 C24 5.7371 5.2453 6.5903 C.ar 1 0.0000 34 C25 7.8363 6.3813 5.9009 C.3 1 0.0000 35 N5 8.5090 7.2319 6.8657 N.3 1 0.0000 36 N6 6.8794 7.1686 5.1460 N.3 1 0.0000 37 O5 5.2037 2.2835 8.5775 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.5540 6.5921 2.1952 H 1 0.0000 40 H2 0.4834 7.8037 2.9393 H 1 0.0000 41 H3 -0.2119 6.3733 2.1405 H 1 0.0000 42 H4 -0.2517 6.7629 5.7085 H 1 0.0000 43 H5 -0.6251 5.0661 5.3227 H 1 0.0000 44 H6 4.4167 -0.8148 8.8608 H 1 0.0000 45 H7 4.0452 -2.2845 7.9281 H 1 0.0000 46 H8 2.4094 0.1076 8.2516 H 1 0.0000 47 H9 2.0014 -1.3983 7.3966 H 1 0.0000 48 H10 2.5896 1.0529 4.5463 H 1 0.0000 49 H11 1.6006 1.4991 5.9571 H 1 0.0000 50 H12 1.3001 -0.0367 5.1095 H 1 0.0000 51 H13 8.5706 5.9512 5.2208 H 1 0.0000 52 H14 7.8217 7.6340 7.5011 H 1 0.0000 53 H15 8.9964 7.9810 6.3740 H 1 0.0000 54 H16 6.1908 7.5704 5.7832 H 1 0.0000 55 H17 6.4060 6.5692 4.4688 H 1 0.0000 56 H18 5.9109 1.7463 8.9665 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_25 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 164.347185 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.6207 6.7417 2.7391 C.3 1 0.0000 9 C7 -0.4594 6.0581 4.9037 C.3 1 0.0000 10 C8 -1.7200 6.2064 4.1200 C.2 1 0.0000 11 O1 -2.5502 5.3096 4.1238 O.2 1 0.0000 12 O2 -1.9242 7.2242 3.4763 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3434 2.4893 3.3430 C.ar 1 0.0000 16 C10 6.4424 1.9319 2.6674 C.ar 1 0.0000 17 C11 7.2246 0.9489 3.2832 C.ar 1 0.0000 18 C12 6.9208 0.5155 4.5757 C.ar 1 0.0000 19 C13 5.8305 1.0754 5.2514 C.ar 1 0.0000 20 C14 5.0446 2.0580 4.6464 C.ar 1 0.0000 21 C15 8.3514 0.3815 2.5752 C.2 1 0.0000 22 N3 9.2012 1.1148 1.9405 N.2 1 0.0000 23 C16 10.1520 0.2427 1.4143 C.3 1 0.0000 24 C17 9.7702 -1.1685 1.8525 C.3 1 0.0000 25 N4 8.5791 -0.9683 2.5398 N.pl3 1 0.0000 26 C18 7.7170 -1.9665 3.1220 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.8935 4.8200 7.4067 C.ar 1 0.0000 29 C20 5.8965 4.2984 8.2410 C.ar 1 0.0000 30 C21 7.1124 4.9745 8.3878 C.ar 1 0.0000 31 C22 7.3395 6.1712 7.7040 C.ar 1 0.0000 32 C23 6.3428 6.6873 6.8681 C.ar 1 0.0000 33 C24 5.1265 6.0194 6.7133 C.ar 1 0.0000 34 C25 6.5875 7.9478 6.1480 C.3 1 0.0000 35 N5 5.3411 8.4299 5.5814 N.3 1 0.0000 36 N6 7.5464 7.7187 5.0834 N.3 1 0.0000 37 O5 5.6926 3.1881 8.8739 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.5540 6.5921 2.1952 H 1 0.0000 40 H2 0.4834 7.8037 2.9393 H 1 0.0000 41 H3 -0.2119 6.3733 2.1405 H 1 0.0000 42 H4 -0.3493 6.9051 5.5804 H 1 0.0000 43 H5 -0.4960 5.1343 5.4803 H 1 0.0000 44 H6 11.1414 0.4953 1.7958 H 1 0.0000 45 H7 10.1552 0.3059 0.3262 H 1 0.0000 46 H8 10.5302 -1.5966 2.5039 H 1 0.0000 47 H9 9.6199 -1.8191 0.9915 H 1 0.0000 48 H10 6.8612 -1.4801 3.5901 H 1 0.0000 49 H11 8.2696 -2.5310 3.8720 H 1 0.0000 50 H12 7.3675 -2.6433 2.3420 H 1 0.0000 51 H13 6.9831 8.6897 6.8407 H 1 0.0000 52 H14 4.9717 7.7358 4.9337 H 1 0.0000 53 H15 5.5118 9.3032 5.0828 H 1 0.0000 54 H16 7.1760 7.0226 4.4354 H 1 0.0000 55 H17 8.4219 7.3785 5.4828 H 1 0.0000 56 H18 6.5076 3.0318 9.3753 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_26 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 164.438575 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0004 5.7841 2.7294 C.3 1 0.0000 9 C7 0.1610 7.0164 4.9146 C.3 1 0.0000 10 C8 1.1518 8.1242 5.0434 C.2 1 0.0000 11 O1 1.7587 8.2813 6.0924 O.2 1 0.0000 12 O2 1.3587 8.8727 4.1006 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8738 2.1731 3.1505 C.ar 1 0.0000 16 C10 6.2145 1.7740 3.2852 C.ar 1 0.0000 17 C11 6.5255 0.4740 3.6979 C.ar 1 0.0000 18 C12 5.5055 -0.4370 3.9819 C.ar 1 0.0000 19 C13 4.1702 -0.0377 3.8545 C.ar 1 0.0000 20 C14 3.8492 1.2578 3.4449 C.ar 1 0.0000 21 C15 7.9100 0.0753 3.8297 C.2 1 0.0000 22 N3 8.2494 -1.1312 4.1326 N.2 1 0.0000 23 C16 9.6425 -1.1536 4.1411 C.3 1 0.0000 24 C17 10.1245 0.2439 3.7616 C.3 1 0.0000 25 N4 8.9390 0.9584 3.6393 N.pl3 1 0.0000 26 C18 8.7799 2.3646 3.3635 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5038 4.0111 7.9486 C.ar 1 0.0000 29 C20 2.2827 4.7002 9.1529 C.ar 1 0.0000 30 C21 1.0792 4.5367 9.8473 C.ar 1 0.0000 31 C22 0.0875 3.6895 9.3470 C.ar 1 0.0000 32 C23 0.3053 3.0082 8.1442 C.ar 1 0.0000 33 C24 1.5021 3.1659 7.4427 C.ar 1 0.0000 34 C25 -0.7436 2.1180 7.6200 C.3 1 0.0000 35 N5 -1.9854 2.8585 7.4913 N.3 1 0.0000 36 N6 -0.9354 1.0065 8.5327 N.3 1 0.0000 37 O5 3.1968 5.4891 9.6188 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.5248 5.0028 2.1782 H 1 0.0000 40 H2 0.0008 6.7035 2.1448 H 1 0.0000 41 H3 -1.0266 5.4711 2.9151 H 1 0.0000 42 H4 -0.0047 6.5605 5.8904 H 1 0.0000 43 H5 -0.7799 7.4123 4.5336 H 1 0.0000 44 H6 10.0082 -1.8821 3.4174 H 1 0.0000 45 H7 10.0059 -1.4149 5.1349 H 1 0.0000 46 H8 10.6708 0.2287 2.8200 H 1 0.0000 47 H9 10.7565 0.6660 4.5424 H 1 0.0000 48 H10 7.7186 2.6115 3.3321 H 1 0.0000 49 H11 9.2367 2.6004 2.4032 H 1 0.0000 50 H12 9.2641 2.9452 4.1489 H 1 0.0000 51 H13 -0.4429 1.7395 6.6438 H 1 0.0000 52 H14 -2.2661 3.2119 8.4046 H 1 0.0000 53 H15 -2.7113 2.2407 7.1281 H 1 0.0000 54 H16 -1.2158 1.3614 9.4476 H 1 0.0000 55 H17 -0.0613 0.4873 8.6236 H 1 0.0000 56 H18 2.8260 5.8447 10.4410 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_27 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 164.977172 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.2366 7.1047 4.8504 C.3 1 0.0000 9 C7 -0.0738 5.6967 2.7911 C.3 1 0.0000 10 C8 0.5495 6.3857 1.6239 C.2 1 0.0000 11 O1 -0.0176 6.3864 0.5413 O.2 1 0.0000 12 O2 1.6249 6.9510 1.7499 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.0625 2.2700 3.2436 C.ar 1 0.0000 16 C10 4.4244 1.6413 4.3264 C.ar 1 0.0000 17 C11 4.9354 0.4494 4.8512 C.ar 1 0.0000 18 C12 6.0829 -0.1266 4.3011 C.ar 1 0.0000 19 C13 6.7146 0.4957 3.2183 C.ar 1 0.0000 20 C14 6.2117 1.6844 2.6863 C.ar 1 0.0000 21 C15 4.2703 -0.1858 5.9679 C.2 1 0.0000 22 N3 2.9863 -0.1935 6.0860 N.2 1 0.0000 23 C16 2.7062 -0.9102 7.2476 C.3 1 0.0000 24 C17 4.0376 -1.3793 7.8277 C.3 1 0.0000 25 N4 4.9684 -0.8157 6.9634 N.pl3 1 0.0000 26 C18 6.4060 -0.8634 7.0608 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5082 3.9425 7.9376 C.ar 1 0.0000 29 C20 1.7386 2.8005 7.6592 C.ar 1 0.0000 30 C21 0.5301 2.5849 8.3302 C.ar 1 0.0000 31 C22 0.0812 3.5017 9.2838 C.ar 1 0.0000 32 C23 0.8511 4.6357 9.5657 C.ar 1 0.0000 33 C24 2.0594 4.8593 8.9029 C.ar 1 0.0000 34 C25 0.3749 5.5981 10.5729 C.3 1 0.0000 35 N5 -0.5155 6.5557 9.9427 N.3 1 0.0000 36 N6 1.5087 6.2973 11.1481 N.3 1 0.0000 37 O5 2.1517 1.9462 6.7791 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.9156 7.1931 5.6991 H 1 0.0000 40 H2 -0.7711 6.9017 5.2112 H 1 0.0000 41 H3 0.2399 8.0354 4.2838 H 1 0.0000 42 H4 -1.1046 6.0317 2.9040 H 1 0.0000 43 H5 -0.0571 4.6194 2.6291 H 1 0.0000 44 H6 2.0793 -1.7705 7.0130 H 1 0.0000 45 H7 2.1923 -0.2714 7.9658 H 1 0.0000 46 H8 4.1072 -2.4658 7.8227 H 1 0.0000 47 H9 4.1742 -1.0104 8.8438 H 1 0.0000 48 H10 6.8458 -0.3216 6.2233 H 1 0.0000 49 H11 6.7375 -1.9008 7.0370 H 1 0.0000 50 H12 6.7216 -0.4022 7.9968 H 1 0.0000 51 H13 -0.1606 5.0655 11.3580 H 1 0.0000 52 H14 -0.0140 7.0535 9.2088 H 1 0.0000 53 H15 -0.8447 7.2218 10.6415 H 1 0.0000 54 H16 2.0110 6.7951 10.4122 H 1 0.0000 55 H17 2.1348 5.6229 11.5898 H 1 0.0000 56 H18 1.4698 1.2573 6.7589 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_28 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 166.186377 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4758 6.0246 4.8832 C.3 1 0.0000 9 C7 0.6388 6.7777 2.7595 C.3 1 0.0000 10 C8 1.6613 7.8624 2.8178 C.2 1 0.0000 11 O1 1.3672 8.9975 2.4734 O.2 1 0.0000 12 O2 2.7913 7.6176 3.2116 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8738 2.1731 3.1505 C.ar 1 0.0000 16 C10 5.9404 1.4720 2.5626 C.ar 1 0.0000 17 C11 6.2445 0.1715 2.9789 C.ar 1 0.0000 18 C12 5.4917 -0.4395 3.9843 C.ar 1 0.0000 19 C13 4.4338 0.2610 4.5748 C.ar 1 0.0000 20 C14 4.1231 1.5598 4.1677 C.ar 1 0.0000 21 C15 7.3434 -0.5401 2.3632 C.2 1 0.0000 22 N3 8.2123 0.0539 1.6182 N.2 1 0.0000 23 C16 9.1263 -0.9235 1.2304 C.3 1 0.0000 24 C17 8.6991 -2.2344 1.8849 C.3 1 0.0000 25 N4 7.5228 -1.8863 2.5377 N.pl3 1 0.0000 26 C18 6.6318 -2.7496 3.2722 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.9457 4.7205 7.3781 C.ar 1 0.0000 29 C20 5.2767 5.8681 6.6383 C.ar 1 0.0000 30 C21 6.5549 6.4275 6.7405 C.ar 1 0.0000 31 C22 7.5103 5.8511 7.5809 C.ar 1 0.0000 32 C23 7.1784 4.7119 8.3227 C.ar 1 0.0000 33 C24 5.9051 4.1468 8.2291 C.ar 1 0.0000 34 C25 8.1881 4.1091 9.2085 C.3 1 0.0000 35 N5 8.6101 5.0866 10.1950 N.3 1 0.0000 36 N6 9.3331 3.6898 8.4220 N.3 1 0.0000 37 O5 4.3940 6.4081 5.8610 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.2666 5.4004 5.7526 H 1 0.0000 40 H2 -1.3452 5.6332 4.3561 H 1 0.0000 41 H3 -0.6760 7.0452 5.2082 H 1 0.0000 42 H4 -0.3505 7.2161 2.6307 H 1 0.0000 43 H5 0.8563 6.1175 1.9205 H 1 0.0000 44 H6 10.1277 -0.6509 1.5634 H 1 0.0000 45 H7 9.1208 -1.0307 0.1457 H 1 0.0000 46 H8 9.4500 -2.5834 2.5917 H 1 0.0000 47 H9 8.5174 -3.0052 1.1365 H 1 0.0000 48 H10 5.7984 -2.1653 3.6625 H 1 0.0000 49 H11 7.1715 -3.2102 4.0987 H 1 0.0000 50 H12 6.2508 -3.5263 2.6089 H 1 0.0000 51 H13 7.7575 3.2452 9.7134 H 1 0.0000 52 H14 9.0128 5.8940 9.7222 H 1 0.0000 53 H15 9.3096 4.6679 10.8080 H 1 0.0000 54 H16 9.7356 4.4992 7.9480 H 1 0.0000 55 H17 9.0350 3.0035 7.7278 H 1 0.0000 56 H18 4.8424 7.1705 5.4638 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_29 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 166.248747 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.3581 7.2330 4.7209 C.3 1 0.0000 9 C7 -0.1955 5.5682 2.9205 C.3 1 0.0000 10 C8 -1.0723 4.4679 3.4165 C.2 1 0.0000 11 O1 -1.5310 3.6518 2.6310 O.2 1 0.0000 12 O2 -1.3303 4.3807 4.6072 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 3.6698 2.8531 1.8773 C.ar 1 0.0000 16 C10 4.0394 2.5614 0.5532 C.ar 1 0.0000 17 C11 3.1227 1.9666 -0.3204 C.ar 1 0.0000 18 C12 1.8334 1.6557 0.1175 C.ar 1 0.0000 19 C13 1.4672 1.9398 1.4380 C.ar 1 0.0000 20 C14 2.3749 2.5316 2.3182 C.ar 1 0.0000 21 C15 3.5154 1.6744 -1.6818 C.2 1 0.0000 22 N3 4.7429 1.4510 -2.0076 N.2 1 0.0000 23 C16 4.7402 1.1799 -3.3742 C.3 1 0.0000 24 C17 3.2913 1.2424 -3.8499 C.3 1 0.0000 25 N4 2.6039 1.6182 -2.7021 N.pl3 1 0.0000 26 C18 1.1970 1.9031 -2.5689 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0393 4.4419 7.3125 C.ar 1 0.0000 29 C20 5.8786 3.7532 8.2042 C.ar 1 0.0000 30 C21 7.2455 4.0471 8.2542 C.ar 1 0.0000 31 C22 7.7862 5.0252 7.4162 C.ar 1 0.0000 32 C23 6.9512 5.7065 6.5235 C.ar 1 0.0000 33 C24 5.5862 5.4195 6.4645 C.ar 1 0.0000 34 C25 7.5261 6.7351 5.6410 C.3 1 0.0000 35 N5 8.6324 6.1662 4.8931 N.3 1 0.0000 36 N6 8.0040 7.8471 6.4412 N.3 1 0.0000 37 O5 5.3832 2.8436 8.9802 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.1173 7.4061 5.4844 H 1 0.0000 40 H2 -0.6172 7.1310 5.1954 H 1 0.0000 41 H3 0.3402 8.0744 4.0288 H 1 0.0000 42 H4 0.4120 5.2046 2.0921 H 1 0.0000 43 H5 -0.8121 6.4001 2.5817 H 1 0.0000 44 H6 5.1491 0.1864 -3.5582 H 1 0.0000 45 H7 5.3374 1.9223 -3.9035 H 1 0.0000 46 H8 2.9532 0.2714 -4.2078 H 1 0.0000 47 H9 3.1694 1.9839 -4.6389 H 1 0.0000 48 H10 0.9758 2.1695 -1.5353 H 1 0.0000 49 H11 0.6199 1.0227 -2.8489 H 1 0.0000 50 H12 0.9319 2.7346 -3.2223 H 1 0.0000 51 H13 6.7619 7.0868 4.9489 H 1 0.0000 52 H14 9.3468 5.8377 5.5409 H 1 0.0000 53 H15 9.0299 6.8797 4.2821 H 1 0.0000 54 H16 8.7191 7.5171 7.0904 H 1 0.0000 55 H17 7.2256 8.2456 6.9677 H 1 0.0000 56 H18 6.1367 2.5149 9.4942 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_30 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 166.577250 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5663 6.6343 2.6861 C.3 1 0.0000 9 C7 -0.4051 6.1656 4.9569 C.3 1 0.0000 10 C8 -1.6399 6.6179 4.2526 C.2 1 0.0000 11 O1 -1.9691 7.7942 4.2925 O.2 1 0.0000 12 O2 -2.3209 5.8142 3.6343 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.2072 2.3705 3.3013 C.ar 1 0.0000 16 C10 6.5580 2.1139 3.0105 C.ar 1 0.0000 17 C11 7.2051 1.0116 3.5791 C.ar 1 0.0000 18 C12 6.5141 0.1585 4.4426 C.ar 1 0.0000 19 C13 5.1708 0.4176 4.7378 C.ar 1 0.0000 20 C14 4.5164 1.5159 4.1770 C.ar 1 0.0000 21 C15 8.5951 0.7574 3.2689 C.2 1 0.0000 22 N3 9.4449 1.7125 3.1003 N.2 1 0.0000 23 C16 10.6723 1.1024 2.8505 C.3 1 0.0000 24 C17 10.4552 -0.4067 2.9196 C.3 1 0.0000 25 N4 9.0869 -0.5137 3.1371 N.pl3 1 0.0000 26 C18 8.2968 -1.7170 3.2167 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0609 4.3068 7.2872 C.ar 1 0.0000 29 C20 5.6940 5.1697 6.3768 C.ar 1 0.0000 30 C21 7.0862 5.3068 6.3880 C.ar 1 0.0000 31 C22 7.8568 4.5893 7.3060 C.ar 1 0.0000 32 C23 7.2256 3.7348 8.2169 C.ar 1 0.0000 33 C24 5.8367 3.5922 8.2152 C.ar 1 0.0000 34 C25 8.0418 2.9822 9.1837 C.3 1 0.0000 35 N5 8.7784 3.9117 10.0206 N.3 1 0.0000 36 N6 8.9745 2.1302 8.4698 N.3 1 0.0000 37 O5 4.9843 5.8395 5.5267 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.4638 6.4139 2.1072 H 1 0.0000 40 H2 0.4646 7.7128 2.8016 H 1 0.0000 41 H3 -0.3068 6.2396 2.1674 H 1 0.0000 42 H4 -0.1217 6.9043 5.7062 H 1 0.0000 43 H5 -0.5931 5.2085 5.4425 H 1 0.0000 44 H6 11.4005 1.4078 3.6019 H 1 0.0000 45 H7 11.0333 1.3809 1.8605 H 1 0.0000 46 H8 11.0173 -0.8472 3.7414 H 1 0.0000 47 H9 10.7411 -0.8871 1.9843 H 1 0.0000 48 H10 7.2537 -1.4564 3.3960 H 1 0.0000 49 H11 8.6620 -2.3379 4.0339 H 1 0.0000 50 H12 8.3772 -2.2664 2.2786 H 1 0.0000 51 H13 7.3918 2.3686 9.8063 H 1 0.0000 52 H14 9.3861 4.4850 9.4378 H 1 0.0000 53 H15 9.3435 3.3891 10.6900 H 1 0.0000 54 H16 9.5825 2.7052 7.8855 H 1 0.0000 55 H17 8.4555 1.4779 7.8806 H 1 0.0000 56 H18 5.6265 6.3547 5.0146 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_31 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 167.013216 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.7046 6.9281 2.8665 C.3 1 0.0000 9 C7 -0.5432 5.8716 4.7761 C.3 1 0.0000 10 C8 -0.9745 4.4436 4.7632 C.2 1 0.0000 11 O1 -0.5249 3.6778 3.9235 O.2 1 0.0000 12 O2 -1.7749 4.0386 5.5923 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.8674 3.6688 3.1252 C.ar 1 0.0000 16 C10 6.9342 3.2292 2.3228 C.ar 1 0.0000 17 C11 8.2561 3.4443 2.7269 C.ar 1 0.0000 18 C12 8.5262 4.1000 3.9303 C.ar 1 0.0000 19 C13 7.4641 4.5439 4.7262 C.ar 1 0.0000 20 C14 6.1413 4.3358 4.3312 C.ar 1 0.0000 21 C15 9.3448 2.9840 1.8927 C.2 1 0.0000 22 N3 10.5257 2.7698 2.3643 N.2 1 0.0000 23 C16 11.2949 2.3131 1.2962 C.3 1 0.0000 24 C17 10.3853 2.2484 0.0724 C.3 1 0.0000 25 N4 9.1818 2.7495 0.5535 N.pl3 1 0.0000 26 C18 7.9672 2.9905 -0.1849 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.2516 2.9048 7.3092 C.ar 1 0.0000 29 C20 3.6284 1.8307 6.6520 C.ar 1 0.0000 30 C21 4.1923 0.5513 6.7026 C.ar 1 0.0000 31 C22 5.3804 0.3331 7.4042 C.ar 1 0.0000 32 C23 6.0044 1.4043 8.0533 C.ar 1 0.0000 33 C24 5.4508 2.6852 8.0074 C.ar 1 0.0000 34 C25 7.2574 1.1698 8.7898 C.3 1 0.0000 35 N5 7.1935 1.8386 10.0765 N.3 1 0.0000 36 N6 8.3733 1.6956 8.0259 N.3 1 0.0000 37 O5 2.5295 2.0283 5.9975 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.6931 6.9014 2.4068 H 1 0.0000 40 H2 0.4917 7.9394 3.2113 H 1 0.0000 41 H3 -0.0448 6.6276 2.1348 H 1 0.0000 42 H4 -1.3274 6.4930 4.3443 H 1 0.0000 43 H5 -0.3541 6.1853 5.8023 H 1 0.0000 44 H6 11.6902 1.3218 1.5181 H 1 0.0000 45 H7 12.1204 3.0000 1.1097 H 1 0.0000 46 H8 10.2702 1.2240 -0.2777 H 1 0.0000 47 H9 10.7713 2.8683 -0.7362 H 1 0.0000 48 H10 7.2056 3.3872 0.4865 H 1 0.0000 49 H11 7.6161 2.0564 -0.6216 H 1 0.0000 50 H12 8.1625 3.7121 -0.9785 H 1 0.0000 51 H13 7.3929 0.0997 8.9424 H 1 0.0000 52 H14 7.0670 2.8392 9.9330 H 1 0.0000 53 H15 8.0621 1.6754 10.5857 H 1 0.0000 54 H16 8.2454 2.6979 7.8820 H 1 0.0000 55 H17 8.4165 1.2256 7.1208 H 1 0.0000 56 H18 2.2927 1.1600 5.6369 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_32 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 167.051961 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.7046 6.9281 2.8665 C.3 1 0.0000 9 C7 -0.5432 5.8716 4.7761 C.3 1 0.0000 10 C8 -1.0815 4.4908 4.6055 C.2 1 0.0000 11 O1 -2.1678 4.3208 4.0720 O.2 1 0.0000 12 O2 -0.4366 3.5300 4.9964 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9500 2.2079 3.1904 C.ar 1 0.0000 16 C10 6.0864 1.5755 2.6576 C.ar 1 0.0000 17 C11 6.4686 0.3097 3.1144 C.ar 1 0.0000 18 C12 5.7249 -0.3348 4.1056 C.ar 1 0.0000 19 C13 4.5971 0.2977 4.6412 C.ar 1 0.0000 20 C14 4.2082 1.5615 4.1935 C.ar 1 0.0000 21 C15 7.6389 -0.3312 2.5553 C.2 1 0.0000 22 N3 7.6700 -1.5938 2.2954 N.2 1 0.0000 23 C16 8.9256 -1.8481 1.7475 C.3 1 0.0000 24 C17 9.6725 -0.5188 1.6796 C.3 1 0.0000 25 N4 8.7809 0.3686 2.2700 N.pl3 1 0.0000 26 C18 8.9816 1.7692 2.5464 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0553 4.3522 7.2952 C.ar 1 0.0000 29 C20 5.6708 5.1958 6.3553 C.ar 1 0.0000 30 C21 7.0577 5.3787 6.3751 C.ar 1 0.0000 31 C22 7.8401 4.7266 7.3311 C.ar 1 0.0000 32 C23 7.2261 3.8915 8.2712 C.ar 1 0.0000 33 C24 5.8427 3.7035 8.2611 C.ar 1 0.0000 34 C25 8.0547 3.2079 9.2779 C.3 1 0.0000 35 N5 8.5879 1.9819 8.7126 N.3 1 0.0000 36 N6 7.2435 2.8925 10.4389 N.3 1 0.0000 37 O5 4.9501 5.8052 5.4698 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.6931 6.9014 2.4068 H 1 0.0000 40 H2 0.4917 7.9394 3.2113 H 1 0.0000 41 H3 -0.0448 6.6276 2.1348 H 1 0.0000 42 H4 -1.2821 6.5956 4.4336 H 1 0.0000 43 H5 -0.3212 6.0482 5.8281 H 1 0.0000 44 H6 8.8181 -2.2655 0.7463 H 1 0.0000 45 H7 9.4726 -2.5499 2.3769 H 1 0.0000 46 H8 9.8796 -0.2370 0.6486 H 1 0.0000 47 H9 10.6063 -0.5649 2.2392 H 1 0.0000 48 H10 8.0875 2.1794 3.0161 H 1 0.0000 49 H11 9.1786 2.2987 1.6151 H 1 0.0000 50 H12 9.8314 1.8879 3.2190 H 1 0.0000 51 H13 8.8760 3.8593 9.5740 H 1 0.0000 52 H14 7.8194 1.3731 8.4361 H 1 0.0000 53 H15 9.1617 1.5092 9.4110 H 1 0.0000 54 H16 6.4733 2.2832 10.1611 H 1 0.0000 55 H17 6.8679 3.7551 10.8349 H 1 0.0000 56 H18 5.5813 6.3188 4.9429 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_33 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 167.776941 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.0998 5.6691 2.8158 C.3 1 0.0000 9 C7 0.2613 7.1316 4.8283 C.3 1 0.0000 10 C8 1.1712 8.2896 4.5908 C.2 1 0.0000 11 O1 0.7101 9.3672 4.2448 O.2 1 0.0000 12 O2 2.3763 8.1624 4.7441 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1176 2.3054 3.2671 C.ar 1 0.0000 16 C10 4.4800 1.6382 4.3269 C.ar 1 0.0000 17 C11 5.0464 0.4828 4.8758 C.ar 1 0.0000 18 C12 6.2493 -0.0184 4.3728 C.ar 1 0.0000 19 C13 6.8809 0.6420 3.3128 C.ar 1 0.0000 20 C14 6.3232 1.7948 2.7569 C.ar 1 0.0000 21 C15 4.3810 -0.1926 5.9685 C.2 1 0.0000 22 N3 5.0292 -0.8852 6.8419 N.2 1 0.0000 23 C16 4.0809 -1.3560 7.7477 C.3 1 0.0000 24 C17 2.7226 -0.8151 7.3100 C.3 1 0.0000 25 N4 3.0234 -0.1337 6.1368 N.pl3 1 0.0000 26 C18 2.1080 0.5255 5.2390 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0686 4.1466 7.2621 C.ar 1 0.0000 29 C20 5.7828 5.0392 6.4454 C.ar 1 0.0000 30 C21 7.1815 5.0143 6.4299 C.ar 1 0.0000 31 C22 7.8782 4.1040 7.2283 C.ar 1 0.0000 32 C23 7.1668 3.2194 8.0466 C.ar 1 0.0000 33 C24 5.7709 3.2373 8.0707 C.ar 1 0.0000 34 C25 7.9054 2.2632 8.8876 C.3 1 0.0000 35 N5 6.9673 1.3633 9.5335 N.3 1 0.0000 36 N6 8.6558 2.9862 9.8974 N.3 1 0.0000 37 O5 5.1423 5.8870 5.7065 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.3585 4.8119 2.3214 H 1 0.0000 40 H2 -0.1168 6.5165 2.1313 H 1 0.0000 41 H3 -1.1185 5.4176 3.1094 H 1 0.0000 42 H4 0.3109 6.8382 5.8767 H 1 0.0000 43 H5 -0.7606 7.4145 4.5777 H 1 0.0000 44 H6 4.3159 -1.0020 8.7515 H 1 0.0000 45 H7 4.0667 -2.4458 7.7409 H 1 0.0000 46 H8 2.3084 -0.1414 8.0582 H 1 0.0000 47 H9 2.0199 -1.6263 7.1215 H 1 0.0000 48 H10 2.6637 0.9651 4.4106 H 1 0.0000 49 H11 1.5742 1.3091 5.7752 H 1 0.0000 50 H12 1.3938 -0.2012 4.8513 H 1 0.0000 51 H13 8.5914 1.6889 8.2662 H 1 0.0000 52 H14 6.3263 1.9010 10.1146 H 1 0.0000 53 H15 7.4803 0.7013 10.1159 H 1 0.0000 54 H16 8.0129 3.5252 10.4787 H 1 0.0000 55 H17 9.3141 3.6196 9.4422 H 1 0.0000 56 H18 5.8316 6.3859 5.2419 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_34 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 167.935394 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.4963 6.5058 2.6401 C.3 1 0.0000 9 C7 -0.3350 6.2941 5.0031 C.3 1 0.0000 10 C8 -1.1592 5.0718 5.2315 C.2 1 0.0000 11 O1 -2.2997 5.1756 5.6581 O.2 1 0.0000 12 O2 -0.6959 3.9676 4.9904 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1176 2.3054 3.2671 C.ar 1 0.0000 16 C10 4.3570 1.4781 4.1109 C.ar 1 0.0000 17 C11 4.9213 0.3225 4.6615 C.ar 1 0.0000 18 C12 6.2447 -0.0197 4.3747 C.ar 1 0.0000 19 C13 7.0003 0.8003 3.5289 C.ar 1 0.0000 20 C14 6.4461 1.9549 2.9730 C.ar 1 0.0000 21 C15 4.1279 -0.5187 5.5310 C.2 1 0.0000 22 N3 2.9643 -0.9549 5.1868 N.2 1 0.0000 23 C16 2.5166 -1.7458 6.2428 C.3 1 0.0000 24 C17 3.6143 -1.7569 7.3031 C.3 1 0.0000 25 N4 4.5693 -0.8997 6.7700 N.pl3 1 0.0000 26 C18 5.8051 -0.4689 7.3746 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5115 4.2178 7.9761 C.ar 1 0.0000 29 C20 1.4073 3.4481 7.5730 C.ar 1 0.0000 30 C21 0.2048 3.5148 8.2849 C.ar 1 0.0000 31 C22 0.0940 4.3447 9.4031 C.ar 1 0.0000 32 C23 1.1958 5.1063 9.8083 C.ar 1 0.0000 33 C24 2.4009 5.0456 9.1058 C.ar 1 0.0000 34 C25 1.0747 5.9779 10.9885 C.3 1 0.0000 35 N5 0.6601 5.1866 12.1326 N.3 1 0.0000 36 N6 0.0869 7.0086 10.7294 N.3 1 0.0000 37 O5 1.5060 2.6749 6.5399 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3476 6.2007 2.0307 H 1 0.0000 40 H2 0.4304 7.5931 2.6532 H 1 0.0000 41 H3 -0.4192 6.0905 2.2196 H 1 0.0000 42 H4 -0.9754 7.1066 4.6609 H 1 0.0000 43 H5 0.1532 6.5827 5.9334 H 1 0.0000 44 H6 2.3266 -2.7610 5.8941 H 1 0.0000 45 H7 1.6007 -1.3278 6.6605 H 1 0.0000 46 H8 4.0197 -2.7582 7.4384 H 1 0.0000 47 H9 3.2421 -1.3829 8.2565 H 1 0.0000 48 H10 6.3278 0.2041 6.6948 H 1 0.0000 49 H11 6.4309 -1.3365 7.5800 H 1 0.0000 50 H12 5.5899 0.0532 8.3072 H 1 0.0000 51 H13 2.0382 6.4415 11.1968 H 1 0.0000 52 H14 -0.2410 4.7536 11.9372 H 1 0.0000 53 H15 0.5765 5.7916 12.9496 H 1 0.0000 54 H16 -0.8154 6.5740 10.5330 H 1 0.0000 55 H17 0.3787 7.5636 9.9240 H 1 0.0000 56 H18 0.6364 2.2541 6.4576 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_35 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 169.526339 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.6615 6.8284 2.7923 C.3 1 0.0000 9 C7 -0.5001 5.9714 4.8504 C.3 1 0.0000 10 C8 -1.2692 4.7234 4.5734 C.2 1 0.0000 11 O1 -1.7539 4.0874 5.4976 O.2 1 0.0000 12 O2 -1.4168 4.3381 3.4238 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.8671 3.6276 3.1466 C.ar 1 0.0000 16 C10 6.2189 4.7499 3.9158 C.ar 1 0.0000 17 C11 7.5434 4.9375 4.3254 C.ar 1 0.0000 18 C12 8.5264 4.0092 3.9749 C.ar 1 0.0000 19 C13 8.1751 2.8879 3.2147 C.ar 1 0.0000 20 C14 6.8560 2.6905 2.8024 C.ar 1 0.0000 21 C15 7.8923 6.0988 5.1144 C.2 1 0.0000 22 N3 7.4055 7.2668 4.8664 N.2 1 0.0000 23 C16 7.9320 8.1216 5.8325 C.3 1 0.0000 24 C17 8.8147 7.2829 6.7529 C.3 1 0.0000 25 N4 8.7603 6.0223 6.1708 N.pl3 1 0.0000 26 C18 9.4677 4.8324 6.5736 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5115 4.2178 7.9761 C.ar 1 0.0000 29 C20 1.3882 3.4969 7.5372 C.ar 1 0.0000 30 C21 0.1860 3.5640 8.2495 C.ar 1 0.0000 31 C22 0.0944 4.3455 9.4037 C.ar 1 0.0000 32 C23 1.2151 5.0583 9.8444 C.ar 1 0.0000 33 C24 2.4200 4.9967 9.1417 C.ar 1 0.0000 34 C25 1.1142 5.8790 11.0624 C.3 1 0.0000 35 N5 0.2381 7.0089 10.8119 N.3 1 0.0000 36 N6 2.4321 6.3610 11.4315 N.3 1 0.0000 37 O5 1.4689 2.7685 6.4705 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.6216 6.7360 2.2836 H 1 0.0000 40 H2 0.4914 7.8706 3.0602 H 1 0.0000 41 H3 -0.1346 6.4878 2.1309 H 1 0.0000 42 H4 -1.1285 6.8387 4.6495 H 1 0.0000 43 H5 -0.1880 5.9821 5.8942 H 1 0.0000 44 H6 7.1254 8.5782 6.4061 H 1 0.0000 45 H7 8.5265 8.9017 5.3571 H 1 0.0000 46 H8 8.4180 7.2630 7.7665 H 1 0.0000 47 H9 9.8360 7.6622 6.7689 H 1 0.0000 48 H10 9.2049 4.0099 5.9082 H 1 0.0000 49 H11 9.1931 4.5750 7.5957 H 1 0.0000 50 H12 10.5414 5.0132 6.5200 H 1 0.0000 51 H13 0.7072 5.2758 11.8729 H 1 0.0000 52 H14 0.6195 7.5727 10.0540 H 1 0.0000 53 H15 0.1691 7.5768 11.6565 H 1 0.0000 54 H16 2.8138 6.9251 10.6714 H 1 0.0000 55 H17 3.0477 5.5657 11.6061 H 1 0.0000 56 H18 0.5886 2.3753 6.3681 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_36 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 170.677799 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.4998 5.9729 4.8503 C.3 1 0.0000 9 C7 0.6627 6.8294 2.7925 C.3 1 0.0000 10 C8 -0.4079 7.8626 2.9007 C.2 1 0.0000 11 O1 -1.5330 7.5410 3.2534 O.2 1 0.0000 12 O2 -0.1606 9.0298 2.6392 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1358 2.3178 3.2744 C.ar 1 0.0000 16 C10 4.4127 1.5234 4.1805 C.ar 1 0.0000 17 C11 4.9959 0.3806 4.7382 C.ar 1 0.0000 18 C12 6.3010 0.0187 4.3966 C.ar 1 0.0000 19 C13 7.0189 0.8058 3.4890 C.ar 1 0.0000 20 C14 6.4455 1.9472 2.9257 C.ar 1 0.0000 21 C15 4.2413 -0.4267 5.6719 C.2 1 0.0000 22 N3 4.8041 -1.3099 6.4243 N.2 1 0.0000 23 C16 3.7892 -1.8621 7.2030 C.3 1 0.0000 24 C17 2.4902 -1.1522 6.8315 C.3 1 0.0000 25 N4 2.8850 -0.2976 5.8094 N.pl3 1 0.0000 26 C18 2.0547 0.5771 5.0194 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0107 4.5519 7.3361 C.ar 1 0.0000 29 C20 5.7801 4.2594 8.4747 C.ar 1 0.0000 30 C21 7.1167 4.6665 8.5450 C.ar 1 0.0000 31 C22 7.6969 5.3640 7.4828 C.ar 1 0.0000 32 C23 6.9322 5.6495 6.3461 C.ar 1 0.0000 33 C24 5.5980 5.2462 6.2653 C.ar 1 0.0000 34 C25 7.5486 6.3832 5.2284 C.3 1 0.0000 35 N5 8.5713 7.2758 5.7424 N.3 1 0.0000 36 N6 6.5330 7.1569 4.5389 N.3 1 0.0000 37 O5 5.2485 3.6103 9.4601 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.3063 5.3147 5.6980 H 1 0.0000 40 H2 -1.3492 5.5941 4.2830 H 1 0.0000 41 H3 -0.7222 6.9762 5.2126 H 1 0.0000 42 H4 0.4709 6.1950 1.9275 H 1 0.0000 43 H5 1.6297 7.3182 2.6779 H 1 0.0000 44 H6 4.0061 -1.7106 8.2605 H 1 0.0000 45 H7 3.7009 -2.9292 6.9995 H 1 0.0000 46 H8 2.0924 -0.5933 7.6768 H 1 0.0000 47 H9 1.7422 -1.8624 6.4800 H 1 0.0000 48 H10 2.6729 1.1142 4.3000 H 1 0.0000 49 H11 1.5539 1.2905 5.6727 H 1 0.0000 50 H12 1.3092 -0.0139 4.4869 H 1 0.0000 51 H13 7.9994 5.6745 4.5348 H 1 0.0000 52 H14 8.1490 7.9384 6.3907 H 1 0.0000 53 H15 8.9976 7.7835 4.9671 H 1 0.0000 54 H16 6.1099 7.8199 5.1893 H 1 0.0000 55 H17 5.8137 6.5284 4.1791 H 1 0.0000 56 H18 5.9563 3.5286 10.1176 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_37 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 171.075122 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.2429 5.5239 2.9814 C.3 1 0.0000 9 C7 0.4046 7.2770 4.6628 C.3 1 0.0000 10 C8 -0.4806 8.1156 3.8033 C.2 1 0.0000 11 O1 -1.5332 8.5475 4.2494 O.2 1 0.0000 12 O2 -0.1532 8.3728 2.6550 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3597 2.5053 3.3470 C.ar 1 0.0000 16 C10 4.8409 1.7044 4.3787 C.ar 1 0.0000 17 C11 5.6510 0.7538 5.0091 C.ar 1 0.0000 18 C12 6.9815 0.5915 4.6161 C.ar 1 0.0000 19 C13 7.4964 1.3842 3.5840 C.ar 1 0.0000 20 C14 6.6959 2.3345 2.9474 C.ar 1 0.0000 21 C15 5.1050 -0.0621 6.0717 C.2 1 0.0000 22 N3 3.8619 -0.4031 6.1036 N.2 1 0.0000 23 C16 3.7053 -1.2000 7.2358 C.3 1 0.0000 24 C17 5.0743 -1.3270 7.8984 C.3 1 0.0000 25 N4 5.8793 -0.5189 7.1046 N.pl3 1 0.0000 26 C18 7.2716 -0.1980 7.2973 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5424 3.7403 7.8992 C.ar 1 0.0000 29 C20 1.5932 2.9740 7.2023 C.ar 1 0.0000 30 C21 0.4201 2.5561 7.8399 C.ar 1 0.0000 31 C22 0.1853 2.8950 9.1746 C.ar 1 0.0000 32 C23 1.1340 3.6527 9.8705 C.ar 1 0.0000 33 C24 2.3087 4.0732 9.2439 C.ar 1 0.0000 34 C25 0.8830 4.0058 11.2775 C.3 1 0.0000 35 N5 -0.2222 4.9440 11.3501 N.3 1 0.0000 36 N6 2.0725 4.6145 11.8431 N.3 1 0.0000 37 O5 1.8075 2.6542 5.9667 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.1209 4.5708 2.5961 H 1 0.0000 40 H2 -0.3040 6.2451 2.1671 H 1 0.0000 41 H3 -1.2307 5.3855 3.4201 H 1 0.0000 42 H4 1.3441 7.8004 4.8383 H 1 0.0000 43 H5 -0.0887 7.0855 5.6153 H 1 0.0000 44 H6 3.3379 -2.1857 6.9502 H 1 0.0000 45 H7 3.0005 -0.7352 7.9251 H 1 0.0000 46 H8 5.4225 -2.3584 7.8860 H 1 0.0000 47 H9 5.0479 -0.9639 8.9254 H 1 0.0000 48 H10 7.6072 0.4619 6.4972 H 1 0.0000 49 H11 7.8608 -1.1141 7.2842 H 1 0.0000 50 H12 7.3988 0.3025 8.2574 H 1 0.0000 51 H13 0.6333 3.1056 11.8378 H 1 0.0000 52 H14 0.0120 5.7856 10.8261 H 1 0.0000 53 H15 -0.3951 5.1879 12.3253 H 1 0.0000 54 H16 2.3069 5.4571 11.3172 H 1 0.0000 55 H17 2.8493 3.9544 11.7904 H 1 0.0000 56 H18 1.0314 2.1362 5.7034 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_38 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 171.700937 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0594 6.8902 4.9784 C.3 1 0.0000 9 C7 0.1035 5.9115 2.6633 C.3 1 0.0000 10 C8 0.9483 6.6778 1.7017 C.2 1 0.0000 11 O1 0.9790 6.3538 0.5237 O.2 1 0.0000 12 O2 1.6074 7.6299 2.0901 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.3434 2.4893 3.3430 C.ar 1 0.0000 16 C10 4.7425 1.4257 4.0378 C.ar 1 0.0000 17 C11 5.5329 0.4574 4.6662 C.ar 1 0.0000 18 C12 6.9260 0.5389 4.6058 C.ar 1 0.0000 19 C13 7.5246 1.5942 3.9082 C.ar 1 0.0000 20 C14 6.7449 2.5646 3.2763 C.ar 1 0.0000 21 C15 4.9013 -0.6306 5.3805 C.2 1 0.0000 22 N3 3.7209 -0.5228 5.8881 N.2 1 0.0000 23 C16 3.4304 -1.7575 6.4645 C.3 1 0.0000 24 C17 4.6229 -2.6744 6.2068 C.3 1 0.0000 25 N4 5.5227 -1.8379 5.5575 N.pl3 1 0.0000 26 C18 6.8656 -2.1454 5.1325 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5031 4.0340 7.9521 C.ar 1 0.0000 29 C20 2.3274 4.6652 9.1951 C.ar 1 0.0000 30 C21 1.1227 4.5245 9.8923 C.ar 1 0.0000 31 C22 0.0848 3.7581 9.3567 C.ar 1 0.0000 32 C23 0.2576 3.1349 8.1157 C.ar 1 0.0000 33 C24 1.4552 3.2704 7.4110 C.ar 1 0.0000 34 C25 -0.8398 2.3299 7.5545 C.3 1 0.0000 35 N5 -2.0019 3.1749 7.3481 N.3 1 0.0000 36 N6 -1.1763 1.2611 8.4763 N.3 1 0.0000 37 O5 3.2845 5.3792 9.6940 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.6215 6.8370 5.9114 H 1 0.0000 40 H2 -0.9680 6.5737 5.1550 H 1 0.0000 41 H3 0.0663 7.9149 4.6079 H 1 0.0000 42 H4 -0.9065 6.3208 2.6674 H 1 0.0000 43 H5 0.0705 4.8643 2.3642 H 1 0.0000 44 H6 2.5330 -2.1788 6.0114 H 1 0.0000 45 H7 3.2756 -1.6418 7.5372 H 1 0.0000 46 H8 4.3428 -3.5143 5.5733 H 1 0.0000 47 H9 5.0403 -3.0468 7.1418 H 1 0.0000 48 H10 7.3049 -1.2707 4.6528 H 1 0.0000 49 H11 6.8423 -2.9742 4.4261 H 1 0.0000 50 H12 7.4657 -2.4231 5.9993 H 1 0.0000 51 H13 -0.5262 1.9038 6.6023 H 1 0.0000 52 H14 -2.2947 3.5728 8.2390 H 1 0.0000 53 H15 -2.7614 2.6160 6.9593 H 1 0.0000 54 H16 -1.4689 1.6605 9.3688 H 1 0.0000 55 H17 -0.3581 0.6683 8.6218 H 1 0.0000 56 H18 2.9391 5.7067 10.5386 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_39 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 172.101752 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5271 6.5611 2.6577 C.3 1 0.0000 9 C7 -0.3658 6.2387 4.9854 C.3 1 0.0000 10 C8 -1.1181 4.9701 5.2096 C.2 1 0.0000 11 O1 -2.3347 4.9534 5.0943 O.2 1 0.0000 12 O2 -0.5191 3.9477 5.5060 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.8606 3.5231 3.1963 C.ar 1 0.0000 16 C10 6.7722 2.4883 2.9253 C.ar 1 0.0000 17 C11 8.0843 2.5603 3.4054 C.ar 1 0.0000 18 C12 8.4994 3.6627 4.1559 C.ar 1 0.0000 19 C13 7.5938 4.6965 4.4201 C.ar 1 0.0000 20 C14 6.2827 4.6352 3.9442 C.ar 1 0.0000 21 C15 9.0116 1.4868 3.1215 C.2 1 0.0000 22 N3 9.8502 1.0557 4.0011 N.2 1 0.0000 23 C16 10.5494 0.0139 3.3951 C.3 1 0.0000 24 C17 9.9853 -0.1573 1.9873 C.3 1 0.0000 25 N4 9.0503 0.8671 1.9010 N.pl3 1 0.0000 26 C18 8.2505 1.2390 0.7606 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.2307 2.8958 7.3137 C.ar 1 0.0000 29 C20 3.7397 1.8870 6.4679 C.ar 1 0.0000 30 C21 4.2804 0.5978 6.5218 C.ar 1 0.0000 31 C22 5.3141 0.3049 7.4145 C.ar 1 0.0000 32 C23 5.8075 1.3115 8.2522 C.ar 1 0.0000 33 C24 5.2760 2.6017 8.2050 C.ar 1 0.0000 34 C25 6.8983 0.9984 9.1900 C.3 1 0.0000 35 N5 8.0773 0.5993 8.4432 N.3 1 0.0000 36 N6 6.4891 -0.0853 10.0637 N.3 1 0.0000 37 O5 2.7845 2.1541 5.6365 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.3988 6.2925 2.0600 H 1 0.0000 40 H2 0.4466 7.6461 2.7151 H 1 0.0000 41 H3 -0.3709 6.1534 2.1945 H 1 0.0000 42 H4 -1.0488 7.0088 4.6277 H 1 0.0000 43 H5 0.0892 6.5620 5.9211 H 1 0.0000 44 H6 10.4146 -0.9062 3.9638 H 1 0.0000 45 H7 11.6106 0.2568 3.3432 H 1 0.0000 46 H8 9.5112 -1.1302 1.8698 H 1 0.0000 47 H9 10.7651 -0.0390 1.2355 H 1 0.0000 48 H10 7.6159 2.0859 1.0216 H 1 0.0000 49 H11 7.6279 0.3961 0.4631 H 1 0.0000 50 H12 8.9047 1.5173 -0.0659 H 1 0.0000 51 H13 7.1271 1.8804 9.7869 H 1 0.0000 52 H14 7.8627 -0.2256 7.8854 H 1 0.0000 53 H15 8.8323 0.3827 9.0940 H 1 0.0000 54 H16 6.2736 -0.9112 9.5041 H 1 0.0000 55 H17 5.6593 0.1959 10.5873 H 1 0.0000 56 H18 2.6175 1.3207 5.1701 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_40 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 172.677214 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.3755 6.2218 4.9783 C.3 1 0.0000 9 C7 0.5385 6.5804 2.6641 C.3 1 0.0000 10 C8 1.5228 7.6885 2.4941 C.2 1 0.0000 11 O1 1.1299 8.8299 2.3033 O.2 1 0.0000 12 O2 2.7207 7.4563 2.5476 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.4186 2.0851 2.8497 C.ar 1 0.0000 16 C10 5.5354 1.2384 2.7457 C.ar 1 0.0000 17 C11 5.3819 -0.1481 2.8522 C.ar 1 0.0000 18 C12 4.1173 -0.7016 3.0654 C.ar 1 0.0000 19 C13 3.0060 0.1418 3.1758 C.ar 1 0.0000 20 C14 3.1486 1.5267 3.0726 C.ar 1 0.0000 21 C15 6.5396 -1.0084 2.7404 C.2 1 0.0000 22 N3 6.6707 -1.8587 1.7799 N.2 1 0.0000 23 C16 7.9024 -2.4802 1.9751 C.3 1 0.0000 24 C17 8.5402 -1.8527 3.2115 C.3 1 0.0000 25 N4 7.5627 -0.9675 3.6496 N.pl3 1 0.0000 26 C18 7.5841 -0.1426 4.8318 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0644 4.0546 7.2501 C.ar 1 0.0000 29 C20 5.8168 4.7593 6.2954 C.ar 1 0.0000 30 C21 7.2104 4.6399 6.2693 C.ar 1 0.0000 31 C22 7.8643 3.8218 7.1937 C.ar 1 0.0000 32 C23 7.1152 3.1252 8.1487 C.ar 1 0.0000 33 C24 5.7241 3.2388 8.1844 C.ar 1 0.0000 34 C25 7.8089 2.2658 9.1221 C.3 1 0.0000 35 N5 8.4601 1.1728 8.4233 N.3 1 0.0000 36 N6 6.8467 1.7309 10.0673 N.3 1 0.0000 37 O5 5.2161 5.5213 5.4390 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1001 5.7277 5.9107 H 1 0.0000 40 H2 -1.3094 5.8015 4.6068 H 1 0.0000 41 H3 -0.5019 7.2893 5.1564 H 1 0.0000 42 H4 -0.4719 6.9675 2.5345 H 1 0.0000 43 H5 0.7298 5.8067 1.9212 H 1 0.0000 44 H6 8.5417 -2.3223 1.1065 H 1 0.0000 45 H7 7.7606 -3.5494 2.1322 H 1 0.0000 46 H8 9.4581 -1.3261 2.9556 H 1 0.0000 47 H9 8.7522 -2.6069 3.9688 H 1 0.0000 48 H10 6.6631 0.4379 4.8873 H 1 0.0000 49 H11 8.4375 0.5328 4.7881 H 1 0.0000 50 H12 7.6668 -0.7766 5.7149 H 1 0.0000 51 H13 8.5556 2.8525 9.6558 H 1 0.0000 52 H14 7.7612 0.6244 7.9247 H 1 0.0000 53 H15 8.9403 0.5781 9.0987 H 1 0.0000 54 H16 6.1465 1.1823 9.5669 H 1 0.0000 55 H17 6.3885 2.5003 10.5572 H 1 0.0000 56 H18 5.9260 5.8947 4.8943 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_41 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 173.595473 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.1485 7.0019 4.9226 C.3 1 0.0000 9 C7 0.0143 5.7996 2.7190 C.3 1 0.0000 10 C8 -1.4130 6.2221 2.8185 C.2 1 0.0000 11 O1 -2.2701 5.4084 3.1297 O.2 1 0.0000 12 O2 -1.7253 7.3809 2.5916 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.6391 4.4415 1.7850 C.ar 1 0.0000 16 C10 4.8132 4.1162 0.4289 C.ar 1 0.0000 17 C11 4.8976 5.1275 -0.5340 C.ar 1 0.0000 18 C12 4.8069 6.4689 -0.1553 C.ar 1 0.0000 19 C13 4.6266 6.7929 1.1942 C.ar 1 0.0000 20 C14 4.5395 5.7912 2.1627 C.ar 1 0.0000 21 C15 5.0798 4.7787 -1.9261 C.2 1 0.0000 22 N3 5.5700 5.6095 -2.7818 N.2 1 0.0000 23 C16 5.6265 4.9297 -3.9967 C.3 1 0.0000 24 C17 5.1130 3.5134 -3.7524 C.3 1 0.0000 25 N4 4.7416 3.5446 -2.4137 N.pl3 1 0.0000 26 C18 4.1169 2.4964 -1.6459 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0687 4.1695 7.2654 C.ar 1 0.0000 29 C20 5.7697 5.2044 6.6238 C.ar 1 0.0000 30 C21 7.1687 5.2043 6.6101 C.ar 1 0.0000 31 C22 7.8786 4.1772 7.2365 C.ar 1 0.0000 32 C23 7.1803 3.1501 7.8811 C.ar 1 0.0000 33 C24 5.7843 3.1418 7.9020 C.ar 1 0.0000 34 C25 7.9329 2.0709 8.5415 C.3 1 0.0000 35 N5 8.7740 2.6351 9.5813 N.3 1 0.0000 36 N6 8.7623 1.3911 7.5641 N.3 1 0.0000 37 O5 5.1167 6.1602 6.0450 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.7694 7.0225 5.8189 H 1 0.0000 40 H2 -0.8728 6.7378 5.1945 H 1 0.0000 41 H3 0.1574 7.9845 4.4516 H 1 0.0000 42 H4 0.0641 4.7422 2.4605 H 1 0.0000 43 H5 0.5145 6.3863 1.9491 H 1 0.0000 44 H6 6.6545 4.8952 -4.3574 H 1 0.0000 45 H7 4.9993 5.4302 -4.7344 H 1 0.0000 46 H8 5.8960 2.7767 -3.9238 H 1 0.0000 47 H9 4.2579 3.2910 -4.3901 H 1 0.0000 48 H10 3.9565 2.8400 -0.6238 H 1 0.0000 49 H11 4.7618 1.6186 -1.6374 H 1 0.0000 50 H12 3.1582 2.2390 -2.0964 H 1 0.0000 51 H13 7.2352 1.3606 8.9835 H 1 0.0000 52 H14 9.4263 3.2990 9.1673 H 1 0.0000 53 H15 9.2949 1.8865 10.0381 H 1 0.0000 54 H16 9.4150 2.0570 7.1492 H 1 0.0000 55 H17 8.1700 0.9959 6.8327 H 1 0.0000 56 H18 5.7987 6.7445 5.6797 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_42 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 173.687254 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.1485 7.0019 4.9226 C.3 1 0.0000 9 C7 0.0143 5.7996 2.7190 C.3 1 0.0000 10 C8 -1.3691 6.3553 2.7734 C.2 1 0.0000 11 O1 -2.2840 5.6732 3.2108 O.2 1 0.0000 12 O2 -1.5878 7.4919 2.3832 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.6244 2.0992 2.9991 C.ar 1 0.0000 16 C10 3.5978 1.4750 3.7281 C.ar 1 0.0000 17 C11 3.6626 0.1056 4.0069 C.ar 1 0.0000 18 C12 4.7473 -0.6527 3.5605 C.ar 1 0.0000 19 C13 5.7665 -0.0327 2.8287 C.ar 1 0.0000 20 C14 5.7105 1.3328 2.5438 C.ar 1 0.0000 21 C15 2.6003 -0.5238 4.7608 C.2 1 0.0000 22 N3 1.4609 0.0500 4.9485 N.2 1 0.0000 23 C16 0.6876 -0.8491 5.6799 C.3 1 0.0000 24 C17 1.5284 -2.1043 5.8967 C.3 1 0.0000 25 N4 2.7456 -1.7662 5.3177 N.pl3 1 0.0000 26 C18 3.9562 -2.5485 5.2867 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5903 3.5891 7.8644 C.ar 1 0.0000 29 C20 1.7240 2.7748 7.1157 C.ar 1 0.0000 30 C21 0.5985 2.2028 7.7185 C.ar 1 0.0000 31 C22 0.3294 2.4346 9.0695 C.ar 1 0.0000 32 C23 1.1959 3.2403 9.8167 C.ar 1 0.0000 33 C24 2.3227 3.8144 9.2251 C.ar 1 0.0000 34 C25 0.9092 3.4801 11.2406 C.3 1 0.0000 35 N5 -0.2288 4.3732 11.3602 N.3 1 0.0000 36 N6 2.0672 4.0846 11.8722 N.3 1 0.0000 37 O5 1.9708 2.5540 5.8646 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.7694 7.0225 5.8189 H 1 0.0000 40 H2 -0.8728 6.7378 5.1945 H 1 0.0000 41 H3 0.1574 7.9845 4.4516 H 1 0.0000 42 H4 -0.0302 4.7309 2.5110 H 1 0.0000 43 H5 0.5768 6.3004 1.9316 H 1 0.0000 44 H6 -0.2174 -1.0991 5.1263 H 1 0.0000 45 H7 0.4166 -0.4128 6.6412 H 1 0.0000 46 H8 1.0845 -2.9650 5.3993 H 1 0.0000 47 H9 1.6467 -2.3183 6.9585 H 1 0.0000 48 H10 4.7320 -1.9977 4.7547 H 1 0.0000 49 H11 3.7660 -3.4922 4.7771 H 1 0.0000 50 H12 4.2865 -2.7461 6.3067 H 1 0.0000 51 H13 0.6814 2.5333 11.7287 H 1 0.0000 52 H14 -0.0151 5.2585 10.9039 H 1 0.0000 53 H15 -0.4265 4.5385 12.3472 H 1 0.0000 54 H16 2.2812 4.9711 11.4140 H 1 0.0000 55 H17 2.8671 3.4565 11.7864 H 1 0.0000 56 H18 1.2513 1.9774 5.5650 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_43 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 173.775399 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.3951 6.1853 4.9641 C.3 1 0.0000 9 C7 0.5581 6.6170 2.6784 C.3 1 0.0000 10 C8 1.4292 7.8260 2.6078 C.2 1 0.0000 11 O1 1.7891 8.2564 1.5221 O.2 1 0.0000 12 O2 1.7810 8.3874 3.6340 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.8884 4.5201 1.9339 C.ar 1 0.0000 16 C10 5.5363 4.3180 0.7033 C.ar 1 0.0000 17 C11 5.8728 5.4096 -0.1045 C.ar 1 0.0000 18 C12 5.5651 6.7091 0.3049 C.ar 1 0.0000 19 C13 4.9139 6.9101 1.5273 C.ar 1 0.0000 20 C14 4.5722 5.8276 2.3399 C.ar 1 0.0000 21 C15 6.5421 5.1876 -1.3677 C.2 1 0.0000 22 N3 6.4064 4.0902 -2.0310 N.2 1 0.0000 23 C16 7.1598 4.2418 -3.1932 C.3 1 0.0000 24 C17 7.7724 5.6393 -3.1620 C.3 1 0.0000 25 N4 7.3582 6.1321 -1.9305 N.pl3 1 0.0000 26 C18 7.7000 7.3949 -1.3245 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0518 4.3747 7.2994 C.ar 1 0.0000 29 C20 5.8542 3.7035 8.2373 C.ar 1 0.0000 30 C21 7.2344 3.9297 8.2734 C.ar 1 0.0000 31 C22 7.8251 4.8220 7.3756 C.ar 1 0.0000 32 C23 7.0267 5.4855 6.4372 C.ar 1 0.0000 33 C24 5.6487 5.2656 6.3917 C.ar 1 0.0000 34 C25 7.6541 6.4235 5.4917 C.3 1 0.0000 35 N5 6.6640 7.3803 5.0321 N.3 1 0.0000 36 N6 8.1793 5.6877 4.3568 N.3 1 0.0000 37 O5 5.3124 2.8731 9.0690 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1326 5.6670 5.8870 H 1 0.0000 40 H2 -1.3184 5.7682 4.5635 H 1 0.0000 41 H3 -0.5340 7.2462 5.1699 H 1 0.0000 42 H4 -0.4779 6.9034 2.4993 H 1 0.0000 43 H5 0.8724 5.8976 1.9229 H 1 0.0000 44 H6 6.5197 4.1361 -4.0691 H 1 0.0000 45 H7 7.9490 3.4908 -3.2274 H 1 0.0000 46 H8 7.3920 6.2531 -3.9767 H 1 0.0000 47 H9 8.8595 5.5921 -3.2186 H 1 0.0000 48 H10 7.2104 7.4772 -0.3541 H 1 0.0000 49 H11 7.3691 8.2084 -1.9689 H 1 0.0000 50 H12 8.7805 7.4527 -1.1915 H 1 0.0000 51 H13 8.4661 6.9515 5.9904 H 1 0.0000 52 H14 5.9051 6.8859 4.5657 H 1 0.0000 53 H15 7.0999 8.0295 4.3772 H 1 0.0000 54 H16 7.4186 5.1921 3.8906 H 1 0.0000 55 H17 8.8744 5.0143 4.6813 H 1 0.0000 56 H18 6.0477 2.5404 9.6063 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_44 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 173.796850 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.0385 5.8305 2.7024 C.3 1 0.0000 9 C7 0.1229 6.9700 4.9416 C.3 1 0.0000 10 C8 1.0626 8.1191 5.0896 C.2 1 0.0000 11 O1 1.4289 8.4686 6.2019 O.2 1 0.0000 12 O2 1.4680 8.7094 4.1000 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1176 2.3054 3.2671 C.ar 1 0.0000 16 C10 4.3638 1.4892 4.1277 C.ar 1 0.0000 17 C11 4.9282 0.3336 4.6781 C.ar 1 0.0000 18 C12 6.2451 -0.0196 4.3746 C.ar 1 0.0000 19 C13 6.9938 0.7894 3.5122 C.ar 1 0.0000 20 C14 6.4393 1.9438 2.9563 C.ar 1 0.0000 21 C15 4.1419 -0.4961 5.5649 C.2 1 0.0000 22 N3 2.8706 -0.6486 5.4123 N.2 1 0.0000 23 C16 2.4602 -1.5250 6.4147 C.3 1 0.0000 24 C17 3.7005 -1.9230 7.2101 C.3 1 0.0000 25 N4 4.7049 -1.1674 6.6173 N.pl3 1 0.0000 26 C18 6.0904 -1.0801 7.0060 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5341 4.3545 7.9894 C.ar 1 0.0000 29 C20 2.4952 5.2963 9.0313 C.ar 1 0.0000 30 C21 1.3211 5.4823 9.7690 C.ar 1 0.0000 31 C22 0.1783 4.7353 9.4734 C.ar 1 0.0000 32 C23 0.2154 3.8019 8.4314 C.ar 1 0.0000 33 C24 1.3815 3.6099 7.6881 C.ar 1 0.0000 34 C25 -0.9921 3.0184 8.1224 C.3 1 0.0000 35 N5 -1.6661 2.6627 9.3578 N.3 1 0.0000 36 N6 -0.6163 1.8108 7.4111 N.3 1 0.0000 37 O5 3.5502 5.9935 9.3068 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.5881 5.0798 2.1334 H 1 0.0000 40 H2 0.0429 6.7739 2.1576 H 1 0.0000 41 H3 -0.9890 5.4976 2.8459 H 1 0.0000 42 H4 -0.0137 6.4843 5.9075 H 1 0.0000 43 H5 -0.8383 7.3308 4.5766 H 1 0.0000 44 H6 2.0028 -2.4099 5.9721 H 1 0.0000 45 H7 1.7409 -1.0332 7.0694 H 1 0.0000 46 H8 3.9039 -2.9881 7.1136 H 1 0.0000 47 H9 3.5893 -1.6675 8.2634 H 1 0.0000 48 H10 6.6145 -0.3993 6.3352 H 1 0.0000 49 H11 6.5462 -2.0679 6.9505 H 1 0.0000 50 H12 6.1575 -0.7056 8.0276 H 1 0.0000 51 H13 -1.6608 3.6133 7.5014 H 1 0.0000 52 H14 -1.0403 2.1062 9.9378 H 1 0.0000 53 H15 -2.5024 2.1199 9.1423 H 1 0.0000 54 H16 0.0112 1.2543 7.9926 H 1 0.0000 55 H17 -0.1413 2.0621 6.5433 H 1 0.0000 56 H18 3.2882 6.5633 10.0462 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_45 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 173.917649 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.2036 6.0477 2.6216 C.3 1 0.0000 9 C7 -0.0423 6.7525 5.0221 C.3 1 0.0000 10 C8 -1.0718 5.8683 5.6415 C.2 1 0.0000 11 O1 -2.0861 6.3544 6.1195 O.2 1 0.0000 12 O2 -0.9030 4.6589 5.6693 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9645 4.5319 1.9857 C.ar 1 0.0000 16 C10 5.4631 4.3513 0.6842 C.ar 1 0.0000 17 C11 5.8775 5.4530 -0.0718 C.ar 1 0.0000 18 C12 5.7966 6.7419 0.4603 C.ar 1 0.0000 19 C13 5.2938 6.9228 1.7538 C.ar 1 0.0000 20 C14 4.8760 5.8302 2.5158 C.ar 1 0.0000 21 C15 6.3915 5.2525 -1.4092 C.2 1 0.0000 22 N3 7.2710 6.0387 -1.9299 N.2 1 0.0000 23 C16 7.5481 5.5287 -3.1965 C.3 1 0.0000 24 C17 6.7108 4.2651 -3.3740 C.3 1 0.0000 25 N4 5.9722 4.2147 -2.1980 N.pl3 1 0.0000 26 C18 4.9495 3.2646 -1.8376 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0623 4.0317 7.2474 C.ar 1 0.0000 29 C20 5.8486 4.9376 6.5158 C.ar 1 0.0000 30 C21 7.2401 4.7967 6.4844 C.ar 1 0.0000 31 C22 7.8582 3.7565 7.1825 C.ar 1 0.0000 32 C23 7.0754 2.8582 7.9164 C.ar 1 0.0000 33 C24 5.6861 2.9910 7.9556 C.ar 1 0.0000 34 C25 7.7315 1.7646 8.6520 C.3 1 0.0000 35 N5 8.7138 2.3187 9.5658 N.3 1 0.0000 36 N6 8.3911 0.8771 7.7125 N.3 1 0.0000 37 O5 5.2812 5.9052 5.8703 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.8620 5.4403 1.9996 H 1 0.0000 40 H2 0.2089 7.0754 2.2602 H 1 0.0000 41 H3 -0.8099 5.6502 2.5742 H 1 0.0000 42 H4 -0.5280 7.6194 4.5748 H 1 0.0000 43 H5 0.6605 7.0833 5.7862 H 1 0.0000 44 H6 8.6079 5.2867 -3.2775 H 1 0.0000 45 H7 7.2833 6.2603 -3.9599 H 1 0.0000 46 H8 7.3440 3.3855 -3.4760 H 1 0.0000 47 H9 6.0578 4.3464 -4.2424 H 1 0.0000 48 H10 4.5650 3.5024 -0.8457 H 1 0.0000 49 H11 5.3718 2.2606 -1.8328 H 1 0.0000 50 H12 4.1370 3.3139 -2.5628 H 1 0.0000 51 H13 6.9840 1.2075 9.2154 H 1 0.0000 52 H14 9.4126 2.8393 9.0382 H 1 0.0000 53 H15 9.1677 1.5601 10.0748 H 1 0.0000 54 H16 9.0905 1.3996 7.1838 H 1 0.0000 55 H17 7.6997 0.4891 7.0695 H 1 0.0000 56 H18 6.0097 6.3879 5.4505 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_46 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 174.115008 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.3818 5.4100 3.2020 C.3 1 0.0000 9 C7 0.5436 7.3912 4.4422 C.3 1 0.0000 10 C8 -0.6509 8.0123 3.7998 C.2 1 0.0000 11 O1 -0.5380 8.5846 2.7258 O.2 1 0.0000 12 O2 -1.7420 7.9476 4.3450 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.9456 4.5295 1.9725 C.ar 1 0.0000 16 C10 4.5271 5.8248 2.3221 C.ar 1 0.0000 17 C11 4.9033 6.9226 1.5408 C.ar 1 0.0000 18 C12 5.7001 6.7401 0.4082 C.ar 1 0.0000 19 C13 6.1226 5.4511 0.0637 C.ar 1 0.0000 20 C14 5.7541 4.3492 0.8376 C.ar 1 0.0000 21 C15 4.4631 8.2502 1.9104 C.2 1 0.0000 22 N3 4.3357 9.1958 1.0429 N.2 1 0.0000 23 C16 3.8707 10.3069 1.7432 C.3 1 0.0000 24 C17 3.6985 9.8894 3.2011 C.3 1 0.0000 25 N4 4.1563 8.5774 3.2042 N.pl3 1 0.0000 26 C18 4.2959 7.6935 4.3345 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.3938 2.9777 7.2805 C.ar 1 0.0000 29 C20 5.3989 2.7578 8.2373 C.ar 1 0.0000 30 C21 6.1191 1.5584 8.2392 C.ar 1 0.0000 31 C22 5.8423 0.5696 7.2920 C.ar 1 0.0000 32 C23 4.8367 0.7862 6.3432 C.ar 1 0.0000 33 C24 4.1110 1.9789 6.3338 C.ar 1 0.0000 34 C25 4.5473 -0.2596 5.3482 C.3 1 0.0000 35 N5 5.6261 -0.3154 4.3787 N.3 1 0.0000 36 N6 3.3025 0.0495 4.6697 N.3 1 0.0000 37 O5 5.6569 3.6691 9.1192 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1097 4.3816 2.9621 H 1 0.0000 40 H2 -0.5126 5.9754 2.2800 H 1 0.0000 41 H3 -1.3125 5.4170 3.7686 H 1 0.0000 42 H4 1.4380 7.9478 4.1634 H 1 0.0000 43 H5 0.4258 7.4108 5.5252 H 1 0.0000 44 H6 2.9139 10.6319 1.3343 H 1 0.0000 45 H7 4.5914 11.1215 1.6726 H 1 0.0000 46 H8 2.6538 9.9397 3.5033 H 1 0.0000 47 H9 4.2991 10.5145 3.8613 H 1 0.0000 48 H10 4.6826 6.7312 3.9987 H 1 0.0000 49 H11 3.3244 7.5504 4.8059 H 1 0.0000 50 H12 4.9882 8.1313 5.0539 H 1 0.0000 51 H13 4.4589 -1.2224 5.8499 H 1 0.0000 52 H14 5.7081 0.5852 3.9098 H 1 0.0000 53 H15 5.4245 -1.0402 3.6900 H 1 0.0000 54 H16 3.3851 0.9522 4.2007 H 1 0.0000 55 H17 2.5448 0.0898 5.3524 H 1 0.0000 56 H18 6.3720 3.2998 9.6598 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_47 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 174.237113 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.2366 7.1047 4.8504 C.3 1 0.0000 9 C7 -0.0738 5.6967 2.7911 C.3 1 0.0000 10 C8 -0.6874 4.3442 2.9317 C.2 1 0.0000 11 O1 -0.4400 3.4734 2.1105 O.2 1 0.0000 12 O2 -1.4348 4.1056 3.8678 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.7440 3.0759 3.3414 C.ar 1 0.0000 16 C10 6.5302 2.0472 2.7949 C.ar 1 0.0000 17 C11 7.7213 1.6618 3.4194 C.ar 1 0.0000 18 C12 8.1398 2.2985 4.5901 C.ar 1 0.0000 19 C13 7.3605 3.3276 5.1308 C.ar 1 0.0000 20 C14 6.1712 3.7208 4.5144 C.ar 1 0.0000 21 C15 8.5196 0.5994 2.8477 C.2 1 0.0000 22 N3 8.7723 0.5362 1.5848 N.2 1 0.0000 23 C16 9.5807 -0.5842 1.4048 C.3 1 0.0000 24 C17 9.8189 -1.2019 2.7799 C.3 1 0.0000 25 N4 9.0527 -0.4000 3.6171 N.pl3 1 0.0000 26 C18 8.8356 -0.5564 5.0338 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.5086 3.0537 7.2598 C.ar 1 0.0000 29 C20 4.0659 1.8523 6.6811 C.ar 1 0.0000 30 C21 4.8925 0.7237 6.6820 C.ar 1 0.0000 31 C22 6.1650 0.7836 7.2553 C.ar 1 0.0000 32 C23 6.6082 1.9821 7.8258 C.ar 1 0.0000 33 C24 5.7917 3.1146 7.8286 C.ar 1 0.0000 34 C25 7.9507 2.0409 8.4272 C.3 1 0.0000 35 N5 7.9294 2.9365 9.5692 N.3 1 0.0000 36 N6 8.8996 2.5314 7.4452 N.3 1 0.0000 37 O5 2.8893 1.7926 6.1454 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.9156 7.1931 5.6991 H 1 0.0000 40 H2 -0.7711 6.9017 5.2112 H 1 0.0000 41 H3 0.2399 8.0354 4.2838 H 1 0.0000 42 H4 0.6001 5.7039 1.9348 H 1 0.0000 43 H5 -0.8582 6.4383 2.6430 H 1 0.0000 44 H6 10.5314 -0.2905 0.9596 H 1 0.0000 45 H7 9.0824 -1.3039 0.7553 H 1 0.0000 46 H8 10.8719 -1.1583 3.0529 H 1 0.0000 47 H9 9.4776 -2.2362 2.8094 H 1 0.0000 48 H10 8.1837 0.2404 5.3923 H 1 0.0000 49 H11 9.7906 -0.5071 5.5553 H 1 0.0000 50 H12 8.3666 -1.5219 5.2244 H 1 0.0000 51 H13 8.2460 1.0440 8.7521 H 1 0.0000 52 H14 7.6534 3.8686 9.2646 H 1 0.0000 53 H15 8.8600 2.9764 9.9849 H 1 0.0000 54 H16 8.6220 3.4649 7.1399 H 1 0.0000 55 H17 8.9129 1.9017 6.6420 H 1 0.0000 56 H18 2.8082 0.8832 5.8190 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_48 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 175.197605 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 0.5663 6.6343 2.6861 C.3 1 0.0000 9 C7 -0.4051 6.1656 4.9569 C.3 1 0.0000 10 C8 -1.0653 4.8451 5.1717 C.2 1 0.0000 11 O1 -1.0947 4.0232 4.2677 O.2 1 0.0000 12 O2 -1.5744 4.5839 6.2508 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 5.1896 2.3569 3.2950 C.ar 1 0.0000 16 C10 4.4885 1.5143 4.1745 C.ar 1 0.0000 17 C11 5.1256 0.4115 4.7532 C.ar 1 0.0000 18 C12 6.4634 0.1376 4.4593 C.ar 1 0.0000 19 C13 7.1598 0.9726 3.5781 C.ar 1 0.0000 20 C14 6.5328 2.0747 2.9941 C.ar 1 0.0000 21 C15 4.3930 -0.4461 5.6592 C.2 1 0.0000 22 N3 3.1898 -0.8372 5.4097 N.2 1 0.0000 23 C16 2.8202 -1.6614 6.4704 C.3 1 0.0000 24 C17 4.0117 -1.7463 7.4203 C.3 1 0.0000 25 N4 4.9373 -0.8914 6.8341 N.pl3 1 0.0000 26 C18 6.2366 -0.5188 7.3356 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 2.5748 3.6316 7.8748 C.ar 1 0.0000 29 C20 1.6036 2.9646 7.1093 C.ar 1 0.0000 30 C21 0.4632 2.4364 7.7238 C.ar 1 0.0000 31 C22 0.2832 2.5655 9.1031 C.ar 1 0.0000 32 C23 1.2538 3.2241 9.8663 C.ar 1 0.0000 33 C24 2.3962 3.7533 9.2629 C.ar 1 0.0000 34 C25 1.0605 3.3559 11.3198 C.3 1 0.0000 35 N5 0.1166 4.4260 11.5863 N.3 1 0.0000 36 N6 2.3306 3.6627 11.9508 N.3 1 0.0000 37 O5 1.7673 2.8392 5.8316 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 1.4638 6.4139 2.1072 H 1 0.0000 40 H2 0.4646 7.7128 2.8016 H 1 0.0000 41 H3 -0.3068 6.2396 2.1674 H 1 0.0000 42 H4 -1.1344 6.8799 4.5759 H 1 0.0000 43 H5 -0.0001 6.5277 5.9013 H 1 0.0000 44 H6 2.5685 -2.6553 6.1003 H 1 0.0000 45 H7 1.9602 -1.2387 6.9899 H 1 0.0000 46 H8 4.3984 -2.7625 7.4756 H 1 0.0000 47 H9 3.7419 -1.4045 8.4191 H 1 0.0000 48 H10 6.7127 0.1694 6.6371 H 1 0.0000 49 H11 6.8530 -1.4101 7.4451 H 1 0.0000 50 H12 6.1253 -0.0323 8.3048 H 1 0.0000 51 H13 0.6721 2.4202 11.7199 H 1 0.0000 52 H14 0.4806 5.3007 11.2120 H 1 0.0000 53 H15 -0.0163 4.5164 12.5935 H 1 0.0000 54 H16 2.6950 4.5388 11.5748 H 1 0.0000 55 H17 2.9940 2.9103 11.7617 H 1 0.0000 56 H18 0.9855 2.3547 5.5249 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_49 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 176.357270 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.0248 5.7541 2.7491 C.3 1 0.0000 9 C7 0.1863 7.0464 4.8950 C.3 1 0.0000 10 C8 1.1772 8.1600 4.9551 C.2 1 0.0000 11 O1 0.7920 9.3140 5.0712 O.2 1 0.0000 12 O2 2.3729 7.9192 4.8906 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 3.6654 3.0159 1.7888 C.ar 1 0.0000 16 C10 3.9379 3.1818 0.4202 C.ar 1 0.0000 17 C11 3.0155 2.7523 -0.5400 C.ar 1 0.0000 18 C12 1.8172 2.1527 -0.1457 C.ar 1 0.0000 19 C13 1.5486 1.9812 1.2171 C.ar 1 0.0000 20 C14 2.4632 2.4048 2.1831 C.ar 1 0.0000 21 C15 3.3074 2.9318 -1.9455 C.2 1 0.0000 22 N3 2.3756 3.0301 -2.8314 N.2 1 0.0000 23 C16 3.0178 3.2223 -4.0528 C.3 1 0.0000 24 C17 4.5190 3.2574 -3.7795 C.3 1 0.0000 25 N4 4.5917 3.0079 -2.4144 N.pl3 1 0.0000 26 C18 5.7760 2.8529 -1.6069 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 4.0370 2.8321 7.3579 C.ar 1 0.0000 29 C20 4.7704 2.3614 8.4599 C.ar 1 0.0000 30 C21 5.1301 1.0119 8.5418 C.ar 1 0.0000 31 C22 4.7603 0.1222 7.5304 C.ar 1 0.0000 32 C23 4.0242 0.5899 6.4360 C.ar 1 0.0000 33 C24 3.6587 1.9344 6.3456 C.ar 1 0.0000 34 C25 3.6351 -0.3519 5.3735 C.3 1 0.0000 35 N5 2.9255 -1.4744 5.9594 N.3 1 0.0000 36 N6 4.8237 -0.8323 4.6938 N.3 1 0.0000 37 O5 5.1124 3.1808 9.4015 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 0.4829 4.9531 2.2108 H 1 0.0000 40 H2 -0.0279 6.6565 2.1386 H 1 0.0000 41 H3 -1.0507 5.4554 2.9624 H 1 0.0000 42 H4 0.0520 6.6240 5.8905 H 1 0.0000 43 H5 -0.7670 7.4270 4.5297 H 1 0.0000 44 H6 2.6990 4.1649 -4.4977 H 1 0.0000 45 H7 2.7828 2.4024 -4.7315 H 1 0.0000 46 H8 4.9396 4.2319 -4.0218 H 1 0.0000 47 H9 5.0387 2.4854 -4.3461 H 1 0.0000 48 H10 5.4890 2.6657 -0.5721 H 1 0.0000 49 H11 6.3733 3.7622 -1.6598 H 1 0.0000 50 H12 6.3609 2.0114 -1.9788 H 1 0.0000 51 H13 2.9875 0.1552 4.6593 H 1 0.0000 52 H14 3.5318 -1.9482 6.6270 H 1 0.0000 53 H15 2.6565 -2.1262 5.2224 H 1 0.0000 54 H16 5.4309 -1.3062 5.3634 H 1 0.0000 55 H17 5.3226 -0.0421 4.2834 H 1 0.0000 56 H18 5.6004 2.6391 10.0405 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE 1fjs_ligand_2_50 56 59 0 0 0 SMALL NO_CHARGES VDW energy = 176.671370 @ATOM 1 C1 2.1864 5.0670 5.6766 C.ar 1 0.0000 2 C2 3.3329 4.3488 5.9653 C.ar 1 0.0000 3 N1 4.1374 3.8086 5.0266 N.ar 1 0.0000 4 C3 3.8024 3.9729 3.7374 C.ar 1 0.0000 5 C4 2.6639 4.6834 3.3579 C.ar 1 0.0000 6 C5 1.8446 5.2530 4.3395 C.ar 1 0.0000 7 N2 0.6720 6.0160 3.9950 N.pl3 1 0.0000 8 C6 -0.3951 6.1853 4.9641 C.3 1 0.0000 9 C7 0.5581 6.6170 2.6784 C.3 1 0.0000 10 C8 1.4477 7.8120 2.5998 C.2 1 0.0000 11 O1 2.3045 7.9921 3.4525 O.2 1 0.0000 12 O2 1.3219 8.6092 1.6830 O.2 1 0.0000 13 F1 2.3455 4.8254 2.0320 F 1 0.0000 14 O3 4.5670 3.4480 2.7340 O.3 1 0.0000 15 C9 4.6391 4.4415 1.7850 C.ar 1 0.0000 16 C10 4.8760 4.1199 0.4376 C.ar 1 0.0000 17 C11 4.9603 5.1317 -0.5249 C.ar 1 0.0000 18 C12 4.8070 6.4697 -0.1545 C.ar 1 0.0000 19 C13 4.5642 6.7897 1.1861 C.ar 1 0.0000 20 C14 4.4767 5.7875 2.1541 C.ar 1 0.0000 21 C15 5.2075 4.7868 -1.9080 C.2 1 0.0000 22 N3 4.9146 3.6261 -2.3873 N.2 1 0.0000 23 C16 5.2582 3.6639 -3.7371 C.3 1 0.0000 24 C17 5.7928 5.0623 -4.0337 C.3 1 0.0000 25 N4 5.7669 5.6754 -2.7869 N.pl3 1 0.0000 26 C18 6.2306 6.9964 -2.4426 C.3 1 0.0000 27 O4 3.6920 4.1620 7.2700 O.3 1 0.0000 28 C19 5.0539 3.9630 7.2399 C.ar 1 0.0000 29 C20 5.9091 4.9807 6.7849 C.ar 1 0.0000 30 C21 7.2920 4.7725 6.7440 C.ar 1 0.0000 31 C22 7.8327 3.5528 7.1579 C.ar 1 0.0000 32 C23 6.9813 2.5417 7.6171 C.ar 1 0.0000 33 C24 5.6000 2.7399 7.6635 C.ar 1 0.0000 34 C25 7.5560 1.2586 8.0539 C.3 1 0.0000 35 N5 8.4820 1.4917 9.1473 N.3 1 0.0000 36 N6 8.2612 0.6420 6.9458 N.3 1 0.0000 37 O5 5.4135 6.1138 6.4038 O.3 1 0.0000 38 F2 1.3944 5.5899 6.6660 F 1 0.0000 39 H1 -0.1326 5.6670 5.8870 H 1 0.0000 40 H2 -1.3184 5.7682 4.5635 H 1 0.0000 41 H3 -0.5340 7.2462 5.1699 H 1 0.0000 42 H4 -0.4746 6.9196 2.5064 H 1 0.0000 43 H5 0.8555 5.8917 1.9217 H 1 0.0000 44 H6 4.3802 3.4638 -4.3512 H 1 0.0000 45 H7 6.0263 2.9200 -3.9480 H 1 0.0000 46 H8 5.1515 5.5862 -4.7405 H 1 0.0000 47 H9 6.8082 5.0185 -4.4267 H 1 0.0000 48 H10 6.0675 7.1738 -1.3795 H 1 0.0000 49 H11 5.6817 7.7368 -3.0231 H 1 0.0000 50 H12 7.2949 7.0764 -2.6645 H 1 0.0000 51 H13 6.7565 0.5988 8.3887 H 1 0.0000 52 H14 9.2294 2.1085 8.8334 H 1 0.0000 53 H15 8.8795 0.6021 9.4490 H 1 0.0000 54 H16 9.0094 1.2610 6.6314 H 1 0.0000 55 H17 7.6095 0.4798 6.1771 H 1 0.0000 56 H18 6.1792 6.6459 6.1383 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 2 13 5 13 1 14 4 14 1 15 14 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 15 20 ar 22 17 21 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 21 25 1 28 25 26 1 29 2 27 1 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 33 ar 36 28 33 ar 37 32 34 1 38 34 35 1 39 34 36 1 40 29 37 1 41 1 38 1 42 8 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 34 51 1 55 35 52 1 56 35 53 1 57 36 54 1 58 36 55 1 59 37 56 1 @MOLECULE ERinh4_1_1 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 96.476111 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0681 5.0883 -0.4322 C.ar 1 0.0000 12 C12 3.8891 5.7150 -0.0155 C.ar 1 0.0000 13 C13 3.9427 6.8155 0.8441 C.ar 1 0.0000 14 C14 5.1854 7.2841 1.2870 C.ar 1 0.0000 15 C15 6.3670 6.6648 0.8783 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9410 1.7546 -0.6469 C.ar 1 0.0000 19 C19 4.8545 1.0356 -0.1393 C.ar 1 0.0000 20 C20 4.3038 1.3726 1.1002 C.ar 1 0.0000 21 C21 4.8498 2.4344 1.8294 C.ar 1 0.0000 22 C22 5.9342 3.1592 1.3318 C.ar 1 0.0000 23 O1 3.2422 0.6741 1.6004 O.3 1 0.0000 24 C23 2.1703 1.6016 1.6231 C.3 1 0.0000 25 C24 0.8614 0.8583 1.8308 C.3 1 0.0000 26 N1 -0.2440 1.6678 1.3253 N.4 1 0.0000 27 C25 -1.3988 0.8057 1.0813 C.3 1 0.0000 28 C26 -2.5597 1.5029 1.7779 C.3 1 0.0000 29 C27 -1.8827 2.2355 2.9282 C.3 1 0.0000 30 C28 -0.5731 2.6972 2.3059 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1361 2.1401 0.6763 H 1 0.0000 37 H6 2.3197 2.3095 2.4391 H 1 0.0000 38 H7 0.7155 0.6691 2.8954 H 1 0.0000 39 H8 0.8925 -0.0899 1.2947 H 1 0.0000 40 H9 0.0338 2.1132 0.4500 H 1 0.0000 41 H10 -1.2348 -0.1840 1.5058 H 1 0.0000 42 H11 -1.5912 0.7165 0.0123 H 1 0.0000 43 H12 -3.2855 0.7779 2.1483 H 1 0.0000 44 H13 -3.0562 2.2026 1.1058 H 1 0.0000 45 H14 -1.7037 1.5664 3.7691 H 1 0.0000 46 H15 -2.4811 3.0836 3.2585 H 1 0.0000 47 H16 0.2075 2.7687 3.0641 H 1 0.0000 48 H17 -0.6982 3.6649 1.8199 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_2 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 97.145300 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0663 5.0259 -0.3467 C.ar 1 0.0000 12 C12 3.8867 5.6519 0.0694 C.ar 1 0.0000 13 C13 3.9416 6.8140 0.8435 C.ar 1 0.0000 14 C14 5.1865 7.3452 1.2015 C.ar 1 0.0000 15 C15 6.3688 6.7272 0.7928 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7146 2.0080 -0.7625 C.ar 1 0.0000 19 C19 4.6286 1.2909 -0.2512 C.ar 1 0.0000 20 C20 4.3033 1.3769 1.1052 C.ar 1 0.0000 21 C21 5.0742 2.1855 1.9473 C.ar 1 0.0000 22 C22 6.1602 2.9062 1.4472 C.ar 1 0.0000 23 O1 3.2433 0.6791 1.6098 O.3 1 0.0000 24 C23 2.2085 0.8415 0.6545 C.3 1 0.0000 25 C24 0.9087 0.2911 1.2171 C.3 1 0.0000 26 N1 0.9048 -1.1646 1.0998 N.4 1 0.0000 27 C25 -0.0556 -1.7209 2.0507 C.3 1 0.0000 28 C26 -0.9066 -2.6798 1.2292 C.3 1 0.0000 29 C27 -0.8783 -2.0617 -0.1621 C.3 1 0.0000 30 C28 0.5457 -1.5355 -0.2651 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.4674 0.3022 -0.2564 H 1 0.0000 37 H6 2.0865 1.9012 0.4277 H 1 0.0000 38 H7 0.0671 0.7025 0.6575 H 1 0.0000 39 H8 0.8187 0.5716 2.2662 H 1 0.0000 40 H9 1.8357 -1.5249 1.3127 H 1 0.0000 41 H10 -0.6719 -0.9314 2.4794 H 1 0.0000 42 H11 0.4606 -2.2542 2.8488 H 1 0.0000 43 H12 -1.9254 -2.7277 1.6158 H 1 0.0000 44 H13 -0.4736 -3.6800 1.2224 H 1 0.0000 45 H14 -1.6032 -1.2529 -0.2475 H 1 0.0000 46 H15 -1.0765 -2.8109 -0.9274 H 1 0.0000 47 H16 0.5867 -0.6664 -0.9226 H 1 0.0000 48 H17 1.2153 -2.3088 -0.6419 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_3 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 99.103949 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0702 5.1150 -0.4650 C.ar 1 0.0000 12 C12 3.8915 5.7419 -0.0480 C.ar 1 0.0000 13 C13 3.9431 6.8161 0.8444 C.ar 1 0.0000 14 C14 5.1835 7.2580 1.3198 C.ar 1 0.0000 15 C15 6.3649 6.6381 0.9111 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7668 1.9440 -0.7438 C.ar 1 0.0000 19 C19 4.6806 1.2265 -0.2333 C.ar 1 0.0000 20 C20 4.3033 1.3760 1.1039 C.ar 1 0.0000 21 C21 5.0224 2.2485 1.9279 C.ar 1 0.0000 22 C22 6.1080 2.9702 1.4285 C.ar 1 0.0000 23 O1 3.2429 0.6782 1.6076 O.3 1 0.0000 24 C23 2.2576 0.7216 0.5891 C.3 1 0.0000 25 C24 1.6593 2.1167 0.5222 C.3 1 0.0000 26 N1 0.3153 2.0437 -0.0446 N.4 1 0.0000 27 C25 -0.4182 3.2602 0.2992 C.3 1 0.0000 28 C26 -1.0013 3.7496 -1.0196 C.3 1 0.0000 29 C27 0.0074 3.2558 -2.0478 C.3 1 0.0000 30 C28 0.4124 1.8979 -1.4934 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.4724 -0.0002 0.8125 H 1 0.0000 37 H6 2.7154 0.4761 -0.3698 H 1 0.0000 38 H7 2.2848 2.7510 -0.1077 H 1 0.0000 39 H8 1.6082 2.5392 1.5254 H 1 0.0000 40 H9 -0.1732 1.2358 0.3430 H 1 0.0000 41 H10 0.2535 4.0062 0.7224 H 1 0.0000 42 H11 -1.2132 3.0398 1.0114 H 1 0.0000 43 H12 -1.0752 4.8377 -1.0346 H 1 0.0000 44 H13 -1.9856 3.3165 -1.1971 H 1 0.0000 45 H14 0.8641 3.9259 -2.1109 H 1 0.0000 46 H15 -0.4515 3.1578 -3.0307 H 1 0.0000 47 H16 1.4338 1.6530 -1.7870 H 1 0.0000 48 H17 -0.2645 1.1204 -1.8475 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_4 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 100.073259 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3109 6.3603 1.1645 C.ar 1 0.0000 12 C12 5.1274 6.9677 1.5968 C.ar 1 0.0000 13 C13 3.9417 6.7898 0.8788 C.ar 1 0.0000 14 C14 3.9484 6.0012 -0.2779 C.ar 1 0.0000 15 C15 5.1241 5.3924 -0.7182 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1989 2.8575 1.4597 C.ar 1 0.0000 19 C19 5.1298 2.1176 1.9742 C.ar 1 0.0000 20 C20 4.3321 1.3474 1.1237 C.ar 1 0.0000 21 C21 4.6114 1.3240 -0.2470 C.ar 1 0.0000 22 C22 5.6766 2.0584 -0.7711 C.ar 1 0.0000 23 O1 3.2870 0.6223 1.6209 O.3 1 0.0000 24 C23 2.4258 0.4133 0.5144 C.3 1 0.0000 25 C24 1.6989 1.7067 0.1867 C.3 1 0.0000 26 N1 0.4323 1.4002 -0.4726 N.4 1 0.0000 27 C25 -0.3360 2.6329 -0.6346 C.3 1 0.0000 28 C26 -0.7569 2.6404 -2.0980 C.3 1 0.0000 29 C27 0.3672 1.8765 -2.7847 C.3 1 0.0000 30 C28 0.7018 0.7918 -1.7714 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.6985 -0.3598 0.7614 H 1 0.0000 37 H6 3.0132 0.0978 -0.3485 H 1 0.0000 38 H7 2.3165 2.3128 -0.4779 H 1 0.0000 39 H8 1.5058 2.2587 1.1062 H 1 0.0000 40 H9 -0.0998 0.7455 0.1018 H 1 0.0000 41 H10 0.2809 3.5017 -0.4080 H 1 0.0000 42 H11 -1.2107 2.6274 0.0156 H 1 0.0000 43 H12 -0.8275 3.6598 -2.4793 H 1 0.0000 44 H13 -1.7132 2.1353 -2.2329 H 1 0.0000 45 H14 1.2259 2.5215 -2.9679 H 1 0.0000 46 H15 0.0290 1.4442 -3.7255 H 1 0.0000 47 H16 1.7507 0.5039 -1.8502 H 1 0.0000 48 H17 0.0715 -0.0844 -1.9234 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_5 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 100.823436 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3456 6.5069 1.0480 C.ar 1 0.0000 12 C12 5.1631 7.1151 1.4819 C.ar 1 0.0000 13 C13 3.9436 6.7919 0.8808 C.ar 1 0.0000 14 C14 3.9151 5.8568 -0.1606 C.ar 1 0.0000 15 C15 5.0894 5.2459 -0.6017 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9275 1.7680 -0.6562 C.ar 1 0.0000 19 C19 4.8410 1.0491 -0.1484 C.ar 1 0.0000 20 C20 4.3038 1.3728 1.1004 C.ar 1 0.0000 21 C21 4.8632 2.4212 1.8389 C.ar 1 0.0000 22 C22 5.9476 3.1458 1.3411 C.ar 1 0.0000 23 O1 3.2423 0.6745 1.6010 O.3 1 0.0000 24 C23 2.6469 0.0536 0.4740 C.3 1 0.0000 25 C24 1.3119 -0.5511 0.8751 C.3 1 0.0000 26 N1 0.4078 -0.5397 -0.2718 N.4 1 0.0000 27 C25 1.0373 -1.2439 -1.3872 C.3 1 0.0000 28 C26 -0.0170 -2.2309 -1.8699 C.3 1 0.0000 29 C27 -0.8094 -2.5356 -0.6058 C.3 1 0.0000 30 C28 -0.8462 -1.1875 0.0988 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.3047 -0.7318 0.1025 H 1 0.0000 37 H6 2.4890 0.7964 -0.3087 H 1 0.0000 38 H7 0.8764 0.0343 1.6863 H 1 0.0000 39 H8 1.4629 -1.5774 1.2088 H 1 0.0000 40 H9 0.2199 0.4251 -0.5465 H 1 0.0000 41 H10 1.9311 -1.7695 -1.0533 H 1 0.0000 42 H11 1.3006 -0.5455 -2.1814 H 1 0.0000 43 H12 0.4464 -3.1340 -2.2689 H 1 0.0000 44 H13 -0.6534 -1.7821 -2.6325 H 1 0.0000 45 H14 -0.3040 -3.2839 0.0038 H 1 0.0000 46 H15 -1.8140 -2.8803 -0.8471 H 1 0.0000 47 H16 -0.9046 -1.3212 1.1796 H 1 0.0000 48 H17 -1.6981 -0.5987 -0.2416 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_6 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 101.275859 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.8266 5.3387 1.3053 C.ar 1 0.0000 12 C12 4.6397 5.9473 1.7262 C.ar 1 0.0000 13 C13 3.9333 6.7865 0.8603 C.ar 1 0.0000 14 C14 4.4244 7.0153 -0.4306 C.ar 1 0.0000 15 C15 5.6083 6.4141 -0.8593 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.6766 1.9346 1.1526 C.ar 1 0.0000 19 C19 5.6013 1.1960 1.6561 C.ar 1 0.0000 20 C20 4.3256 1.3438 1.1050 C.ar 1 0.0000 21 C21 4.1332 2.2379 0.0462 C.ar 1 0.0000 22 C22 5.1998 2.9797 -0.4645 C.ar 1 0.0000 23 O1 3.2719 0.6245 1.5924 O.3 1 0.0000 24 C23 2.6633 0.0450 0.4506 C.3 1 0.0000 25 C24 3.1471 -1.3864 0.2902 C.3 1 0.0000 26 N1 4.3864 -1.3981 -0.4823 N.4 1 0.0000 27 C25 4.9218 -2.7578 -0.5114 C.3 1 0.0000 28 C26 5.2098 -3.0319 -1.9814 C.3 1 0.0000 29 C27 4.1747 -2.1780 -2.7012 C.3 1 0.0000 30 C28 4.1129 -0.9277 -1.8363 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.9313 0.6206 -0.4351 H 1 0.0000 37 H6 1.5798 0.0509 0.5742 H 1 0.0000 38 H7 2.3881 -1.9704 -0.2327 H 1 0.0000 39 H8 3.3269 -1.8220 1.2727 H 1 0.0000 40 H9 5.0671 -0.7783 -0.0416 H 1 0.0000 41 H10 4.1902 -3.4663 -0.1249 H 1 0.0000 42 H11 5.8371 -2.8218 0.0768 H 1 0.0000 43 H12 5.0767 -4.0888 -2.2154 H 1 0.0000 44 H13 6.2220 -2.7262 -2.2456 H 1 0.0000 45 H14 3.2081 -2.6793 -2.7369 H 1 0.0000 46 H15 4.4991 -1.9399 -3.7133 H 1 0.0000 47 H16 3.1238 -0.4716 -1.8918 H 1 0.0000 48 H17 4.8653 -0.2045 -2.1511 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_7 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 102.261658 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.2795 6.2557 1.2294 C.ar 1 0.0000 12 C12 5.0955 6.8628 1.6606 C.ar 1 0.0000 13 C13 3.9405 6.7886 0.8773 C.ar 1 0.0000 14 C14 3.9787 6.1044 -0.3435 C.ar 1 0.0000 15 C15 5.1554 5.4970 -0.7832 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8665 3.2242 1.2824 C.ar 1 0.0000 19 C19 4.7982 2.4870 1.8024 C.ar 1 0.0000 20 C20 4.3312 1.3539 1.1310 C.ar 1 0.0000 21 C21 4.9407 0.9641 -0.0665 C.ar 1 0.0000 22 C22 6.0084 1.6924 -0.5941 C.ar 1 0.0000 23 O1 3.2884 0.6299 1.6346 O.3 1 0.0000 24 C23 2.3254 1.5948 2.0236 C.3 1 0.0000 25 C24 1.6740 2.1881 0.7856 C.3 1 0.0000 26 N1 0.3383 1.6216 0.6190 N.4 1 0.0000 27 C25 -0.4444 2.4866 -0.2616 C.3 1 0.0000 28 C26 -1.0359 1.5481 -1.3047 C.3 1 0.0000 29 C27 -0.0009 0.4349 -1.3943 C.3 1 0.0000 30 C28 0.4520 0.2825 0.0503 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.8134 2.3862 2.5920 H 1 0.0000 37 H6 1.5638 1.1190 2.6424 H 1 0.0000 38 H7 2.2794 1.9542 -0.0915 H 1 0.0000 39 H8 1.5990 3.2696 0.8968 H 1 0.0000 40 H9 -0.1216 1.5632 1.5282 H 1 0.0000 41 H10 0.1947 3.2318 -0.7338 H 1 0.0000 42 H11 -1.2357 2.9864 0.2969 H 1 0.0000 43 H12 -1.1516 2.0534 -2.2643 H 1 0.0000 44 H13 -2.0013 1.1604 -0.9799 H 1 0.0000 45 H14 0.8297 0.7215 -2.0384 H 1 0.0000 46 H15 -0.4482 -0.4865 -1.7649 H 1 0.0000 47 H16 1.4843 -0.0666 0.0937 H 1 0.0000 48 H17 -0.1915 -0.4173 0.5835 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_8 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 103.279305 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3485 6.5222 1.0338 C.ar 1 0.0000 12 C12 5.1661 7.1306 1.4678 C.ar 1 0.0000 13 C13 3.9438 6.7922 0.8810 C.ar 1 0.0000 14 C14 3.9123 5.8416 -0.1463 C.ar 1 0.0000 15 C15 5.0865 5.2305 -0.5875 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0886 1.6221 -0.5250 C.ar 1 0.0000 19 C19 5.0021 0.9015 -0.0196 C.ar 1 0.0000 20 C20 4.3049 1.3692 1.0976 C.ar 1 0.0000 21 C21 4.7039 2.5638 1.7068 C.ar 1 0.0000 22 C22 5.7868 3.2914 1.2101 C.ar 1 0.0000 23 O1 3.2426 0.6697 1.5950 O.3 1 0.0000 24 C23 2.5277 0.2268 0.4537 C.3 1 0.0000 25 C24 1.1616 -0.2849 0.8787 C.3 1 0.0000 26 N1 0.4812 -0.8713 -0.2728 N.4 1 0.0000 27 C25 -0.5922 -1.7451 0.1968 C.3 1 0.0000 28 C26 -1.8194 -1.3154 -0.5957 C.3 1 0.0000 29 C27 -1.5594 0.1612 -0.8614 C.3 1 0.0000 30 C28 -0.0583 0.1973 -1.1073 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.0814 -0.5761 -0.0324 H 1 0.0000 37 H6 2.4044 1.0571 -0.2424 H 1 0.0000 38 H7 0.5677 0.5435 1.2680 H 1 0.0000 39 H8 1.2814 -1.0412 1.6541 H 1 0.0000 40 H9 1.1473 -1.4201 -0.8176 H 1 0.0000 41 H10 -0.7578 -1.6090 1.2648 H 1 0.0000 42 H11 -0.3522 -2.7890 -0.0047 H 1 0.0000 43 H12 -2.7301 -1.4538 -0.0117 H 1 0.0000 44 H13 -1.8982 -1.8734 -1.5286 H 1 0.0000 45 H14 -1.8311 0.7693 0.0007 H 1 0.0000 46 H15 -2.1092 0.5042 -1.7369 H 1 0.0000 47 H16 0.3557 1.1619 -0.8112 H 1 0.0000 48 H17 0.1639 0.0133 -2.1585 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_9 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 103.565481 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3456 6.5069 1.0480 C.ar 1 0.0000 12 C12 5.1631 7.1151 1.4819 C.ar 1 0.0000 13 C13 3.9436 6.7919 0.8808 C.ar 1 0.0000 14 C14 3.9151 5.8568 -0.1606 C.ar 1 0.0000 15 C15 5.0894 5.2459 -0.6017 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0753 1.6330 -0.5374 C.ar 1 0.0000 19 C19 4.9888 0.9125 -0.0318 C.ar 1 0.0000 20 C20 4.3048 1.3695 1.0978 C.ar 1 0.0000 21 C21 4.7170 2.5532 1.7194 C.ar 1 0.0000 22 C22 5.8001 3.2806 1.2226 C.ar 1 0.0000 23 O1 3.2426 0.6702 1.5955 O.3 1 0.0000 24 C23 3.5209 0.5134 2.9767 C.3 1 0.0000 25 C24 2.4833 -0.4039 3.6018 C.3 1 0.0000 26 N1 2.3935 -1.6380 2.8259 N.4 1 0.0000 27 C25 3.6250 -2.4058 2.9999 C.3 1 0.0000 28 C26 3.1608 -3.8105 3.3604 C.3 1 0.0000 29 C27 1.8376 -3.5650 4.0726 C.3 1 0.0000 30 C28 1.2419 -2.4094 3.2821 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.4879 1.4863 3.4665 H 1 0.0000 37 H6 4.5129 0.0774 3.1002 H 1 0.0000 38 H7 1.5124 0.0940 3.6051 H 1 0.0000 39 H8 2.7743 -0.6384 4.6254 H 1 0.0000 40 H9 2.2762 -1.4102 1.8380 H 1 0.0000 41 H10 4.2299 -1.9837 3.8015 H 1 0.0000 42 H11 4.2023 -2.4183 2.0756 H 1 0.0000 43 H12 3.8763 -4.3011 4.0214 H 1 0.0000 44 H13 3.0178 -4.4171 2.4662 H 1 0.0000 45 H14 1.9975 -3.2876 5.1140 H 1 0.0000 46 H15 1.1977 -4.4451 4.0242 H 1 0.0000 47 H16 0.5995 -1.8001 3.9189 H 1 0.0000 48 H17 0.6669 -2.7798 2.4333 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_10 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 103.723832 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0675 4.9915 -0.2933 C.ar 1 0.0000 12 C12 3.8876 5.6170 0.1224 C.ar 1 0.0000 13 C13 3.9410 6.8131 0.8432 C.ar 1 0.0000 14 C14 5.1848 7.3788 1.1482 C.ar 1 0.0000 15 C15 6.3675 6.7616 0.7394 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0949 2.9867 1.4249 C.ar 1 0.0000 19 C19 5.0263 2.2475 1.9412 C.ar 1 0.0000 20 C20 4.3321 1.3492 1.1263 C.ar 1 0.0000 21 C21 4.7145 1.1969 -0.2108 C.ar 1 0.0000 22 C22 5.7804 1.9294 -0.7364 C.ar 1 0.0000 23 O1 3.2879 0.6242 1.6255 O.3 1 0.0000 24 C23 3.5166 0.5657 3.0235 C.3 1 0.0000 25 C24 2.5348 -0.4054 3.6573 C.3 1 0.0000 26 N1 3.0765 -0.8880 4.9248 N.4 1 0.0000 27 C25 3.2450 0.2417 5.8367 C.3 1 0.0000 28 C26 2.5792 -0.2009 7.1327 C.3 1 0.0000 29 C27 1.4906 -1.1521 6.6545 C.3 1 0.0000 30 C28 2.1619 -1.8722 5.4943 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.3781 1.5565 3.4557 H 1 0.0000 37 H6 4.5359 0.2263 3.2109 H 1 0.0000 38 H7 2.3744 -1.2505 2.9860 H 1 0.0000 39 H8 1.5866 0.1008 3.8363 H 1 0.0000 40 H9 3.9836 -1.3263 4.7615 H 1 0.0000 41 H10 2.7580 1.1313 5.4391 H 1 0.0000 42 H11 4.3027 0.4476 6.0002 H 1 0.0000 43 H12 2.1502 0.6505 7.6625 H 1 0.0000 44 H13 3.2889 -0.7127 7.7825 H 1 0.0000 45 H14 0.6097 -0.6050 6.3205 H 1 0.0000 46 H15 1.2087 -1.8514 7.4405 H 1 0.0000 47 H16 1.4220 -2.1816 4.7552 H 1 0.0000 48 H17 2.7095 -2.7456 5.8486 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_11 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 104.364944 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3686 6.7028 0.8277 C.ar 1 0.0000 12 C12 5.1878 7.3127 1.2636 C.ar 1 0.0000 13 C13 3.9464 6.7958 0.8831 C.ar 1 0.0000 14 C14 3.8941 5.6645 0.0601 C.ar 1 0.0000 15 C15 5.0663 5.0499 -0.3814 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8467 1.8527 -0.7057 C.ar 1 0.0000 19 C19 4.7602 1.1346 -0.1966 C.ar 1 0.0000 20 C20 4.3035 1.3745 1.1021 C.ar 1 0.0000 21 C21 4.9432 2.3382 1.8891 C.ar 1 0.0000 22 C22 6.0283 3.0613 1.3905 C.ar 1 0.0000 23 O1 3.2424 0.6765 1.6042 O.3 1 0.0000 24 C23 2.1768 1.6104 1.6495 C.3 1 0.0000 25 C24 1.5526 1.7342 0.2698 C.3 1 0.0000 26 N1 1.3233 0.4019 -0.2826 N.4 1 0.0000 27 C25 0.5183 -0.3761 0.6571 C.3 1 0.0000 28 C26 -0.6111 -0.9555 -0.1840 C.3 1 0.0000 29 C27 -0.7926 0.0838 -1.2819 C.3 1 0.0000 30 C28 0.6361 0.5249 -1.5640 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.5583 2.5815 1.9643 H 1 0.0000 37 H6 1.4236 1.2678 2.3599 H 1 0.0000 38 H7 2.2264 2.2879 -0.3860 H 1 0.0000 39 H8 0.6036 2.2644 0.3460 H 1 0.0000 40 H9 2.2194 -0.0656 -0.4247 H 1 0.0000 41 H10 0.1215 0.2645 1.4438 H 1 0.0000 42 H11 1.1130 -1.1738 1.1019 H 1 0.0000 43 H12 -1.5217 -1.0648 0.4063 H 1 0.0000 44 H13 -0.3314 -1.9224 -0.6022 H 1 0.0000 45 H14 -1.4005 0.9190 -0.9357 H 1 0.0000 46 H15 -1.2495 -0.3572 -2.1668 H 1 0.0000 47 H16 0.6566 1.5580 -1.9130 H 1 0.0000 48 H17 1.0977 -0.1208 -2.3111 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_12 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 105.137443 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0749 5.1568 -0.5127 C.ar 1 0.0000 12 C12 3.8965 5.7841 -0.0952 C.ar 1 0.0000 13 C13 3.9437 6.8170 0.8449 C.ar 1 0.0000 14 C14 5.1793 7.2170 1.3675 C.ar 1 0.0000 15 C15 6.3602 6.5964 0.9588 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9745 3.1196 1.3606 C.ar 1 0.0000 19 C19 4.9061 2.3814 1.8790 C.ar 1 0.0000 20 C20 4.3318 1.3516 1.1290 C.ar 1 0.0000 21 C21 4.8339 1.0664 -0.1454 C.ar 1 0.0000 22 C22 5.9006 1.7968 -0.6722 C.ar 1 0.0000 23 O1 3.2884 0.6270 1.6305 O.3 1 0.0000 24 C23 2.4208 1.5861 2.2112 C.3 1 0.0000 25 C24 1.6945 2.3433 1.1122 C.3 1 0.0000 26 N1 0.3761 1.7513 0.9021 N.4 1 0.0000 27 C25 -0.5312 2.7713 0.3798 C.3 1 0.0000 28 C26 -1.1825 2.1275 -0.8367 C.3 1 0.0000 29 C27 -0.1122 1.1647 -1.3327 C.3 1 0.0000 30 C28 0.4924 0.6414 -0.0381 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.0024 2.2855 2.8113 H 1 0.0000 37 H6 1.6928 1.0799 2.8462 H 1 0.0000 38 H7 2.2706 2.2838 0.1875 H 1 0.0000 39 H8 1.5820 3.3875 1.4031 H 1 0.0000 40 H9 0.0146 1.4032 1.7908 H 1 0.0000 41 H10 0.0215 3.6648 0.0918 H 1 0.0000 42 H11 -1.2833 3.0322 1.1241 H 1 0.0000 43 H12 -1.4187 2.8749 -1.5952 H 1 0.0000 44 H13 -2.0909 1.5937 -0.5579 H 1 0.0000 45 H14 0.6343 1.6827 -1.9338 H 1 0.0000 46 H15 -0.5523 0.3565 -1.9154 H 1 0.0000 47 H16 1.5386 0.3709 -0.1854 H 1 0.0000 48 H17 -0.0606 -0.2264 0.3216 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_13 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 106.940825 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3635 6.6242 0.9273 C.ar 1 0.0000 12 C12 5.1819 7.2333 1.3624 C.ar 1 0.0000 13 C13 3.9452 6.7941 0.8823 C.ar 1 0.0000 14 C14 3.8984 5.7415 -0.0396 C.ar 1 0.0000 15 C15 5.0715 5.1285 -0.4810 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8531 3.2363 1.2713 C.ar 1 0.0000 19 C19 4.7847 2.4993 1.7915 C.ar 1 0.0000 20 C20 4.3311 1.3542 1.1312 C.ar 1 0.0000 21 C21 4.9539 0.9523 -0.0553 C.ar 1 0.0000 22 C22 6.0218 1.6803 -0.5831 C.ar 1 0.0000 23 O1 3.2884 0.6303 1.6351 O.3 1 0.0000 24 C23 3.3029 0.8871 3.0293 C.3 1 0.0000 25 C24 2.3776 -0.0906 3.7342 C.3 1 0.0000 26 N1 2.3190 0.2336 5.1570 N.4 1 0.0000 27 C25 1.1274 -0.3790 5.7409 C.3 1 0.0000 28 C26 1.6311 -1.1084 6.9790 C.3 1 0.0000 29 C27 3.0597 -1.4789 6.6045 C.3 1 0.0000 30 C28 3.5234 -0.2647 5.8132 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.9638 1.9061 3.2143 H 1 0.0000 37 H6 4.3176 0.7665 3.4103 H 1 0.0000 38 H7 2.7573 -1.1058 3.6087 H 1 0.0000 39 H8 1.3788 -0.0210 3.3040 H 1 0.0000 40 H9 2.2672 1.2464 5.2726 H 1 0.0000 41 H10 0.6740 -1.0794 5.0404 H 1 0.0000 42 H11 0.3996 0.3844 6.0154 H 1 0.0000 43 H12 1.0346 -1.9998 7.1774 H 1 0.0000 44 H13 1.6115 -0.4567 7.8524 H 1 0.0000 45 H14 3.0844 -2.3797 5.9923 H 1 0.0000 46 H15 3.6720 -1.6256 7.4933 H 1 0.0000 47 H16 4.2724 -0.5518 5.0742 H 1 0.0000 48 H17 3.9396 0.4920 6.4783 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_14 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 107.668148 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0702 5.1150 -0.4650 C.ar 1 0.0000 12 C12 3.8915 5.7419 -0.0480 C.ar 1 0.0000 13 C13 3.9431 6.8161 0.8444 C.ar 1 0.0000 14 C14 5.1835 7.2580 1.3198 C.ar 1 0.0000 15 C15 6.3649 6.6381 0.9111 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7996 3.2821 1.2241 C.ar 1 0.0000 19 C19 4.7312 2.5457 1.7451 C.ar 1 0.0000 20 C20 4.3307 1.3554 1.1321 C.ar 1 0.0000 21 C21 5.0067 0.9076 -0.0079 C.ar 1 0.0000 22 C22 6.0751 1.6346 -0.5360 C.ar 1 0.0000 23 O1 3.2882 0.6319 1.6370 O.3 1 0.0000 24 C23 3.8126 -0.6677 1.8508 C.3 1 0.0000 25 C24 2.8689 -1.4541 2.7450 C.3 1 0.0000 26 N1 2.1854 -2.4743 1.9544 N.4 1 0.0000 27 C25 1.6462 -3.4955 2.8502 C.3 1 0.0000 28 C26 0.1931 -3.6588 2.4253 C.3 1 0.0000 29 C27 -0.1671 -2.2798 1.8894 C.3 1 0.0000 30 C28 1.1125 -1.8490 1.1879 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.7882 -0.5912 2.3302 H 1 0.0000 37 H6 3.9169 -1.1793 0.8933 H 1 0.0000 38 H7 2.1315 -0.7776 3.1798 H 1 0.0000 39 H8 3.4371 -1.9324 3.5424 H 1 0.0000 40 H9 2.8497 -2.9075 1.3120 H 1 0.0000 41 H10 1.7086 -3.1675 3.8872 H 1 0.0000 42 H11 2.1879 -4.4338 2.7316 H 1 0.0000 43 H12 -0.4354 -3.9248 3.2761 H 1 0.0000 44 H13 0.0949 -4.4184 1.6499 H 1 0.0000 45 H14 -0.4199 -1.5970 2.6999 H 1 0.0000 46 H15 -0.9990 -2.3372 1.1886 H 1 0.0000 47 H16 1.2117 -0.7631 1.2040 H 1 0.0000 48 H17 1.1225 -2.2001 0.1560 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_15 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 108.584933 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1152 5.3589 -0.6943 C.ar 1 0.0000 12 C12 3.9382 5.9875 -0.2747 C.ar 1 0.0000 13 C13 3.9463 6.8202 0.8475 C.ar 1 0.0000 14 C14 5.1410 7.0181 1.5500 C.ar 1 0.0000 15 C15 6.3199 6.3942 1.1405 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2055 1.5364 -0.4012 C.ar 1 0.0000 19 C19 5.1193 0.8143 0.1026 C.ar 1 0.0000 20 C20 4.3061 1.3663 1.0959 C.ar 1 0.0000 21 C21 4.5887 2.6470 1.5830 C.ar 1 0.0000 22 C22 5.6701 3.3770 1.0866 C.ar 1 0.0000 23 O1 3.2436 0.6656 1.5912 O.3 1 0.0000 24 C23 3.7045 -0.6704 1.7024 C.3 1 0.0000 25 C24 2.7369 -1.4707 2.5580 C.3 1 0.0000 26 N1 2.8185 -2.8828 2.1947 N.4 1 0.0000 27 C25 4.1927 -3.3469 2.3750 C.3 1 0.0000 28 C26 4.0683 -4.6241 3.1949 C.3 1 0.0000 29 C27 2.8081 -4.3863 4.0157 C.3 1 0.0000 30 C28 1.9059 -3.6490 3.0371 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.6906 -0.6769 2.1662 H 1 0.0000 37 H6 3.7666 -1.1170 0.7094 H 1 0.0000 38 H7 1.7204 -1.1111 2.3908 H 1 0.0000 39 H8 2.9959 -1.3502 3.6097 H 1 0.0000 40 H9 2.5505 -2.9978 1.2167 H 1 0.0000 41 H10 4.7815 -2.6028 2.9102 H 1 0.0000 42 H11 4.6566 -3.5541 1.4108 H 1 0.0000 43 H12 4.9366 -4.7601 3.8408 H 1 0.0000 44 H13 3.9566 -5.4947 2.5488 H 1 0.0000 45 H14 3.0197 -3.7750 4.8923 H 1 0.0000 46 H15 2.3609 -5.3290 4.3284 H 1 0.0000 47 H16 1.2252 -2.9839 3.5697 H 1 0.0000 48 H17 1.3306 -4.3546 2.4377 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_16 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 108.668721 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1109 5.3423 -0.6819 C.ar 1 0.0000 12 C12 3.9339 5.9708 -0.2625 C.ar 1 0.0000 13 C13 3.9461 6.8200 0.8473 C.ar 1 0.0000 14 C14 5.1451 7.0345 1.5375 C.ar 1 0.0000 15 C15 6.3242 6.4109 1.1281 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9410 1.7546 -0.6469 C.ar 1 0.0000 19 C19 4.8545 1.0356 -0.1393 C.ar 1 0.0000 20 C20 4.3038 1.3726 1.1002 C.ar 1 0.0000 21 C21 4.8498 2.4344 1.8294 C.ar 1 0.0000 22 C22 5.9342 3.1592 1.3318 C.ar 1 0.0000 23 O1 3.2422 0.6741 1.6004 O.3 1 0.0000 24 C23 3.4014 0.7227 3.0083 C.3 1 0.0000 25 C24 2.4312 -0.2473 3.6616 C.3 1 0.0000 26 N1 3.0319 -1.5775 3.7116 N.4 1 0.0000 27 C25 2.0939 -2.5052 4.3408 C.3 1 0.0000 28 C26 2.0274 -3.6950 3.3929 C.3 1 0.0000 29 C27 2.3014 -3.0686 2.0324 C.3 1 0.0000 30 C28 3.3485 -2.0128 2.3552 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.1984 1.7332 3.3620 H 1 0.0000 37 H6 4.4235 0.4448 3.2681 H 1 0.0000 38 H7 1.5093 -0.2871 3.0795 H 1 0.0000 39 H8 2.2071 0.0887 4.6738 H 1 0.0000 40 H9 3.8902 -1.5421 4.2627 H 1 0.0000 41 H10 1.1126 -2.0443 4.4480 H 1 0.0000 42 H11 2.4599 -2.8149 5.3196 H 1 0.0000 43 H12 1.0414 -4.1605 3.4184 H 1 0.0000 44 H13 2.7857 -4.4371 3.6424 H 1 0.0000 45 H14 1.4006 -2.6154 1.6200 H 1 0.0000 46 H15 2.6908 -3.8069 1.3327 H 1 0.0000 47 H16 3.2784 -1.1774 1.6577 H 1 0.0000 48 H17 4.3507 -2.4393 2.3127 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_17 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 108.910332 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3688 6.7270 0.7930 C.ar 1 0.0000 12 C12 5.1882 7.3372 1.2291 C.ar 1 0.0000 13 C13 3.9468 6.7965 0.8833 C.ar 1 0.0000 14 C14 3.8942 5.6408 0.0948 C.ar 1 0.0000 15 C15 5.0662 5.0257 -0.3466 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9745 3.1196 1.3606 C.ar 1 0.0000 19 C19 4.9061 2.3814 1.8790 C.ar 1 0.0000 20 C20 4.3318 1.3516 1.1290 C.ar 1 0.0000 21 C21 4.8339 1.0664 -0.1454 C.ar 1 0.0000 22 C22 5.9006 1.7968 -0.6722 C.ar 1 0.0000 23 O1 3.2884 0.6270 1.6305 O.3 1 0.0000 24 C23 2.2252 0.8326 0.7156 C.3 1 0.0000 25 C24 0.9387 0.2738 1.3000 C.3 1 0.0000 26 N1 0.8680 0.5991 2.7220 N.4 1 0.0000 27 C25 1.1520 2.0211 2.9045 C.3 1 0.0000 28 C26 0.0190 2.5354 3.7822 C.3 1 0.0000 29 C27 -1.1438 1.6235 3.4149 C.3 1 0.0000 30 C28 -0.4640 0.2758 3.2230 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.4494 0.3241 -0.2218 H 1 0.0000 37 H6 2.1065 1.9008 0.5308 H 1 0.0000 38 H7 0.9228 -0.8100 1.1745 H 1 0.0000 39 H8 0.0845 0.7114 0.7840 H 1 0.0000 40 H9 1.5615 0.0498 3.2309 H 1 0.0000 41 H10 1.1589 2.5369 1.9450 H 1 0.0000 42 H11 2.1132 2.1593 3.3994 H 1 0.0000 43 H12 -0.2119 3.5763 3.5525 H 1 0.0000 44 H13 0.2699 2.4440 4.8389 H 1 0.0000 45 H14 -1.6273 1.9541 2.4962 H 1 0.0000 46 H15 -1.8779 1.5822 4.2184 H 1 0.0000 47 H16 -1.0101 -0.3295 2.4986 H 1 0.0000 48 H17 -0.3987 -0.2604 4.1697 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_18 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 111.219917 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0768 5.1711 -0.5281 C.ar 1 0.0000 12 C12 3.8985 5.7985 -0.1105 C.ar 1 0.0000 13 C13 3.9439 6.8172 0.8451 C.ar 1 0.0000 14 C14 5.1775 7.2029 1.3830 C.ar 1 0.0000 15 C15 6.3583 6.5820 0.9742 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0353 1.6670 -0.5732 C.ar 1 0.0000 19 C19 4.9487 0.9470 -0.0671 C.ar 1 0.0000 20 C20 4.3044 1.3705 1.0984 C.ar 1 0.0000 21 C21 4.7566 2.5200 1.7553 C.ar 1 0.0000 22 C22 5.8400 3.2467 1.2583 C.ar 1 0.0000 23 O1 3.2424 0.6714 1.5969 O.3 1 0.0000 24 C23 3.3739 0.7589 3.0058 C.3 1 0.0000 25 C24 4.5527 -0.0865 3.4581 C.3 1 0.0000 26 N1 4.2934 -0.6069 4.7978 N.4 1 0.0000 27 C25 5.2201 -1.7024 5.0757 C.3 1 0.0000 28 C26 5.8182 -1.3713 6.4363 C.3 1 0.0000 29 C27 5.7791 0.1504 6.4699 C.3 1 0.0000 30 C28 4.4648 0.4665 5.7714 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.4624 0.3942 3.4788 H 1 0.0000 37 H6 3.5412 1.7981 3.2912 H 1 0.0000 38 H7 5.4549 0.5269 3.4754 H 1 0.0000 39 H8 4.6917 -0.9169 2.7662 H 1 0.0000 40 H9 3.3356 -0.9561 4.8470 H 1 0.0000 41 H10 5.9985 -1.7484 4.3150 H 1 0.0000 42 H11 4.6890 -2.6535 5.1117 H 1 0.0000 43 H12 6.8423 -1.7386 6.5130 H 1 0.0000 44 H13 5.2189 -1.7965 7.2413 H 1 0.0000 45 H14 6.6236 0.5772 5.9298 H 1 0.0000 46 H15 5.7780 0.5196 7.4946 H 1 0.0000 47 H16 4.5196 1.4339 5.2708 H 1 0.0000 48 H17 3.6413 0.4726 6.4856 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_19 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 112.209160 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0731 5.1426 -0.4970 C.ar 1 0.0000 12 C12 3.8946 5.7698 -0.0797 C.ar 1 0.0000 13 C13 3.9435 6.8167 0.8447 C.ar 1 0.0000 14 C14 5.1809 7.2309 1.3518 C.ar 1 0.0000 15 C15 6.3620 6.6105 0.9431 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8263 3.2597 1.2483 C.ar 1 0.0000 19 C19 4.7579 2.5230 1.7688 C.ar 1 0.0000 20 C20 4.3309 1.3548 1.1317 C.ar 1 0.0000 21 C21 4.9804 0.9294 -0.0321 C.ar 1 0.0000 22 C22 6.0485 1.6570 -0.5601 C.ar 1 0.0000 23 O1 3.2883 0.6311 1.6361 O.3 1 0.0000 24 C23 3.1234 1.1008 2.9635 C.3 1 0.0000 25 C24 2.1336 0.2111 3.6965 C.3 1 0.0000 26 N1 0.8115 0.3523 3.0924 N.4 1 0.0000 27 C25 0.0012 -0.8162 3.4304 C.3 1 0.0000 28 C26 -1.3086 -0.2436 3.9551 C.3 1 0.0000 29 C27 -0.8857 1.0880 4.5604 C.3 1 0.0000 30 C28 0.1832 1.5713 3.5913 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.7469 2.1232 2.9427 H 1 0.0000 37 H6 4.0842 1.0774 3.4790 H 1 0.0000 38 H7 2.0865 0.5066 4.7458 H 1 0.0000 39 H8 2.4563 -0.8274 3.6262 H 1 0.0000 40 H9 0.9064 0.4135 2.0780 H 1 0.0000 41 H10 0.4927 -1.4150 4.1963 H 1 0.0000 42 H11 -0.1752 -1.4287 2.5463 H 1 0.0000 43 H12 -1.7455 -0.8966 4.7116 H 1 0.0000 44 H13 -2.0237 -0.0966 3.1458 H 1 0.0000 45 H14 -0.4765 0.9525 5.5610 H 1 0.0000 46 H15 -1.7230 1.7835 4.6004 H 1 0.0000 47 H16 0.9134 2.1965 4.1064 H 1 0.0000 48 H17 -0.2656 2.1348 2.7732 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_20 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 112.777872 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0926 5.2616 -0.6158 C.ar 1 0.0000 12 C12 3.9150 5.8897 -0.1973 C.ar 1 0.0000 13 C13 3.9451 6.8188 0.8462 C.ar 1 0.0000 14 C14 5.1627 7.1139 1.4710 C.ar 1 0.0000 15 C15 6.3425 6.4915 1.0619 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1800 1.5536 -0.4304 C.ar 1 0.0000 19 C19 5.0937 0.8318 0.0737 C.ar 1 0.0000 20 C20 4.3058 1.3670 1.0963 C.ar 1 0.0000 21 C21 4.6138 2.6304 1.6122 C.ar 1 0.0000 22 C22 5.6956 3.3599 1.1158 C.ar 1 0.0000 23 O1 3.2433 0.6666 1.5920 O.3 1 0.0000 24 C23 3.5784 -0.6969 1.3954 C.3 1 0.0000 25 C24 2.5526 -1.5760 2.0909 C.3 1 0.0000 26 N1 3.1872 -2.8197 2.5190 N.4 1 0.0000 27 C25 2.2520 -3.5753 3.3501 C.3 1 0.0000 28 C26 2.2540 -4.9795 2.7611 C.3 1 0.0000 29 C27 2.5617 -4.7366 1.2898 C.3 1 0.0000 30 C28 3.5665 -3.5952 1.3424 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.5662 -0.8917 1.8122 H 1 0.0000 37 H6 3.5837 -0.9193 0.3278 H 1 0.0000 38 H7 1.7395 -1.8028 1.3996 H 1 0.0000 39 H8 2.1546 -1.0530 2.9601 H 1 0.0000 40 H9 4.0229 -2.6044 3.0640 H 1 0.0000 41 H10 1.2551 -3.1390 3.2992 H 1 0.0000 42 H11 2.5892 -3.5939 4.3863 H 1 0.0000 43 H12 1.2809 -5.4565 2.8841 H 1 0.0000 44 H13 3.0225 -5.5976 3.2252 H 1 0.0000 45 H14 1.6650 -4.4458 0.7436 H 1 0.0000 46 H15 2.9974 -5.6224 0.8294 H 1 0.0000 47 H16 3.4999 -2.9838 0.4418 H 1 0.0000 48 H17 4.5810 -3.9801 1.4467 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_21 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 112.796343 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.5893 5.0352 1.0881 C.ar 1 0.0000 12 C12 4.4026 5.6469 1.5054 C.ar 1 0.0000 13 C13 3.9325 6.7899 0.8531 C.ar 1 0.0000 14 C14 4.6599 7.3194 -0.2194 C.ar 1 0.0000 15 C15 5.8457 6.7176 -0.6421 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.1737 3.1000 -0.3484 C.ar 1 0.0000 19 C19 4.0953 2.3806 0.1759 C.ar 1 0.0000 20 C20 4.3116 1.3804 1.1274 C.ar 1 0.0000 21 C21 5.6163 1.1038 1.5501 C.ar 1 0.0000 22 C22 6.7001 1.8163 1.0337 C.ar 1 0.0000 23 O1 3.2620 0.6751 1.6432 O.3 1 0.0000 24 C23 2.8050 -0.1372 0.5749 C.3 1 0.0000 25 C24 3.2885 -1.5630 0.7798 C.3 1 0.0000 26 N1 4.5424 -1.7607 0.0576 N.4 1 0.0000 27 C25 5.2517 -2.9034 0.6298 C.3 1 0.0000 28 C26 5.6189 -3.7725 -0.5655 C.3 1 0.0000 29 C27 4.5042 -3.4802 -1.5607 C.3 1 0.0000 30 C28 4.2523 -1.9940 -1.3534 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.1962 0.2474 -0.3667 H 1 0.0000 37 H6 1.7149 -0.1233 0.5487 H 1 0.0000 38 H7 2.5384 -2.2594 0.4019 H 1 0.0000 39 H8 3.4487 -1.7437 1.8425 H 1 0.0000 40 H9 5.1220 -0.9256 0.1485 H 1 0.0000 41 H10 4.6072 -3.4493 1.3178 H 1 0.0000 42 H11 6.1486 -2.5741 1.1541 H 1 0.0000 43 H12 5.6327 -4.8282 -0.2918 H 1 0.0000 44 H13 6.5903 -3.4900 -0.9712 H 1 0.0000 45 H14 3.6130 -4.0649 -1.3353 H 1 0.0000 46 H15 4.8262 -3.6854 -2.5807 H 1 0.0000 47 H16 3.2143 -1.7460 -1.5780 H 1 0.0000 48 H17 4.9131 -1.4000 -1.9848 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_22 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 114.077764 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3485 6.5222 1.0338 C.ar 1 0.0000 12 C12 5.1661 7.1306 1.4678 C.ar 1 0.0000 13 C13 3.9438 6.7922 0.8810 C.ar 1 0.0000 14 C14 3.9123 5.8416 -0.1463 C.ar 1 0.0000 15 C15 5.0865 5.2305 -0.5875 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2307 1.5204 -0.3712 C.ar 1 0.0000 19 C19 5.1446 0.7979 0.1324 C.ar 1 0.0000 20 C20 4.3064 1.3656 1.0956 C.ar 1 0.0000 21 C21 4.5639 2.6625 1.5530 C.ar 1 0.0000 22 C22 5.6450 3.3930 1.0566 C.ar 1 0.0000 23 O1 3.2438 0.6647 1.5904 O.3 1 0.0000 24 C23 3.6051 0.3422 2.9229 C.3 1 0.0000 25 C24 3.0345 1.3852 3.8691 C.3 1 0.0000 26 N1 3.9651 1.6019 4.9736 N.4 1 0.0000 27 C25 3.6607 2.8794 5.6150 C.3 1 0.0000 28 C26 3.5781 2.5594 7.1014 C.3 1 0.0000 29 C27 3.1043 1.1124 7.1175 C.3 1 0.0000 30 C28 3.8385 0.5071 5.9301 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.6912 0.3270 3.0110 H 1 0.0000 37 H6 3.2055 -0.6394 3.1801 H 1 0.0000 38 H7 2.0791 1.0351 4.2629 H 1 0.0000 39 H8 2.8843 2.3210 3.3313 H 1 0.0000 40 H9 4.9198 1.6256 4.6136 H 1 0.0000 41 H10 2.7114 3.2732 5.2537 H 1 0.0000 42 H11 4.4525 3.6031 5.4223 H 1 0.0000 43 H12 2.8617 3.2116 7.6026 H 1 0.0000 44 H13 4.5534 2.6575 7.5778 H 1 0.0000 45 H14 2.0247 1.0509 6.9847 H 1 0.0000 46 H15 3.3857 0.6185 8.0466 H 1 0.0000 47 H16 3.2623 -0.3133 5.5006 H 1 0.0000 48 H17 4.8213 0.1435 6.2302 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_23 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 115.413177 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.8900 6.7638 -0.5863 C.ar 1 0.0000 12 C12 4.7163 7.3877 -0.1508 C.ar 1 0.0000 13 C13 3.9560 6.8197 0.8749 C.ar 1 0.0000 14 C14 4.3768 5.6201 1.4613 C.ar 1 0.0000 15 C15 5.5451 4.9892 1.0327 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.2114 2.9329 -0.5061 C.ar 1 0.0000 19 C19 4.1314 2.2150 0.0165 C.ar 1 0.0000 20 C20 4.3092 1.3814 1.1240 C.ar 1 0.0000 21 C21 5.5773 1.2702 1.7044 C.ar 1 0.0000 22 C22 6.6624 1.9830 1.1911 C.ar 1 0.0000 23 O1 3.2577 0.6784 1.6389 O.3 1 0.0000 24 C23 2.5442 0.2047 0.5090 C.3 1 0.0000 25 C24 2.9450 -1.2327 0.2227 C.3 1 0.0000 26 N1 3.6647 -1.2941 -1.0466 N.4 1 0.0000 27 C25 4.3893 -2.5608 -1.1275 C.3 1 0.0000 28 C26 4.0187 -3.1356 -2.4881 C.3 1 0.0000 29 C27 2.6202 -2.5830 -2.7272 C.3 1 0.0000 30 C28 2.7111 -1.1800 -2.1453 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.7784 0.8263 -0.3549 H 1 0.0000 37 H6 1.4734 0.2502 0.7104 H 1 0.0000 38 H7 2.0506 -1.8548 0.1633 H 1 0.0000 39 H8 3.5882 -1.5974 1.0233 H 1 0.0000 40 H9 4.3305 -0.5222 -1.0972 H 1 0.0000 41 H10 4.0772 -3.2327 -0.3289 H 1 0.0000 42 H11 5.4641 -2.3921 -1.0627 H 1 0.0000 43 H12 4.0099 -4.2260 -2.4626 H 1 0.0000 44 H13 4.7111 -2.7962 -3.2583 H 1 0.0000 45 H14 1.8690 -3.1762 -2.2069 H 1 0.0000 46 H15 2.3878 -2.5527 -3.7909 H 1 0.0000 47 H16 1.7379 -0.8539 -1.7767 H 1 0.0000 48 H17 3.0711 -0.4752 -2.8949 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_24 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 115.508596 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3456 6.5069 1.0480 C.ar 1 0.0000 12 C12 5.1631 7.1151 1.4819 C.ar 1 0.0000 13 C13 3.9436 6.7919 0.8808 C.ar 1 0.0000 14 C14 3.9151 5.8568 -0.1606 C.ar 1 0.0000 15 C15 5.0894 5.2459 -0.6017 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1150 1.6012 -0.4992 C.ar 1 0.0000 19 C19 5.0286 0.8803 0.0058 C.ar 1 0.0000 20 C20 4.3051 1.3686 1.0972 C.ar 1 0.0000 21 C21 4.6779 2.5841 1.6810 C.ar 1 0.0000 22 C22 5.7605 3.3123 1.1844 C.ar 1 0.0000 23 O1 3.2428 0.6689 1.5941 O.3 1 0.0000 24 C23 3.3194 0.8344 3.0001 C.3 1 0.0000 25 C24 4.4392 -0.0317 3.5519 C.3 1 0.0000 26 N1 3.9210 -1.3630 3.8554 N.4 1 0.0000 27 C25 5.0312 -2.3126 3.8985 C.3 1 0.0000 28 C26 4.8488 -3.0663 5.2090 C.3 1 0.0000 29 C27 4.1641 -2.0423 6.1040 C.3 1 0.0000 30 C28 3.2289 -1.3277 5.1397 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.3736 0.5374 3.4526 H 1 0.0000 37 H6 3.5211 1.8807 3.2321 H 1 0.0000 38 H7 4.8336 0.4206 4.4632 H 1 0.0000 39 H8 5.2357 -0.1115 2.8125 H 1 0.0000 40 H9 3.2646 -1.6460 3.1270 H 1 0.0000 41 H10 5.9856 -1.7875 3.8871 H 1 0.0000 42 H11 4.9822 -2.9978 3.0523 H 1 0.0000 43 H12 5.8114 -3.3676 5.6239 H 1 0.0000 44 H13 4.2217 -3.9468 5.0702 H 1 0.0000 45 H14 4.8875 -1.3509 6.5348 H 1 0.0000 46 H15 3.6068 -2.5305 6.9024 H 1 0.0000 47 H16 3.0633 -0.2979 5.4583 H 1 0.0000 48 H17 2.2727 -1.8469 5.0752 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_25 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 116.950252 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3683 6.6903 0.8448 C.ar 1 0.0000 12 C12 5.1873 7.3001 1.2806 C.ar 1 0.0000 13 C13 3.9462 6.7955 0.8830 C.ar 1 0.0000 14 C14 3.8943 5.6767 0.0430 C.ar 1 0.0000 15 C15 5.0667 5.0624 -0.3985 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8263 3.2597 1.2483 C.ar 1 0.0000 19 C19 4.7579 2.5230 1.7688 C.ar 1 0.0000 20 C20 4.3309 1.3548 1.1317 C.ar 1 0.0000 21 C21 4.9804 0.9294 -0.0321 C.ar 1 0.0000 22 C22 6.0485 1.6570 -0.5601 C.ar 1 0.0000 23 O1 3.2883 0.6311 1.6361 O.3 1 0.0000 24 C23 3.4701 0.6559 3.0419 C.3 1 0.0000 25 C24 4.6347 -0.2446 3.4181 C.3 1 0.0000 26 N1 4.7331 -0.3317 4.8726 N.4 1 0.0000 27 C25 5.4598 -1.5474 5.2333 C.3 1 0.0000 28 C26 6.5268 -1.0862 6.2170 C.3 1 0.0000 29 C27 6.8071 0.3443 5.7772 C.3 1 0.0000 30 C28 5.4276 0.8478 5.3785 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.5635 0.3012 3.5315 H 1 0.0000 37 H6 3.6814 1.6766 3.3628 H 1 0.0000 38 H7 5.5602 0.1705 3.0160 H 1 0.0000 39 H8 4.4736 -1.2397 3.0044 H 1 0.0000 40 H9 3.7957 -0.3686 5.2747 H 1 0.0000 41 H10 5.9177 -1.9959 4.3525 H 1 0.0000 42 H11 4.7910 -2.2682 5.7034 H 1 0.0000 43 H12 7.4231 -1.7027 6.1390 H 1 0.0000 44 H13 6.1542 -1.1154 7.2409 H 1 0.0000 45 H14 7.4935 0.3680 4.9315 H 1 0.0000 46 H15 7.2181 0.9325 6.5966 H 1 0.0000 47 H16 5.5071 1.6092 4.6017 H 1 0.0000 48 H17 4.9048 1.2611 6.2411 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_26 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 119.860707 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0662 5.0379 -0.3642 C.ar 1 0.0000 12 C12 3.8868 5.6640 0.0520 C.ar 1 0.0000 13 C13 3.9418 6.8143 0.8436 C.ar 1 0.0000 14 C14 5.1867 7.3335 1.2190 C.ar 1 0.0000 15 C15 6.3688 6.7152 0.8103 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8263 3.2597 1.2483 C.ar 1 0.0000 19 C19 4.7579 2.5230 1.7688 C.ar 1 0.0000 20 C20 4.3309 1.3548 1.1317 C.ar 1 0.0000 21 C21 4.9804 0.9294 -0.0321 C.ar 1 0.0000 22 C22 6.0485 1.6570 -0.5601 C.ar 1 0.0000 23 O1 3.2883 0.6311 1.6361 O.3 1 0.0000 24 C23 2.5724 0.1774 0.4996 C.3 1 0.0000 25 C24 1.9415 1.3644 -0.2089 C.3 1 0.0000 26 N1 0.6738 0.9564 -0.8083 N.4 1 0.0000 27 C25 -0.1022 2.1472 -1.1487 C.3 1 0.0000 28 C26 -0.5295 1.9337 -2.5946 C.3 1 0.0000 29 C27 0.5958 1.0814 -3.1652 C.3 1 0.0000 30 C28 0.9411 0.1621 -2.0029 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.7918 -0.5146 0.8147 H 1 0.0000 37 H6 3.2561 -0.3309 -0.1812 H 1 0.0000 38 H7 2.6143 1.7212 -0.9903 H 1 0.0000 39 H8 1.7633 2.1642 0.5095 H 1 0.0000 40 H9 0.1480 0.3923 -0.1397 H 1 0.0000 41 H10 0.5107 3.0432 -1.0578 H 1 0.0000 42 H11 -0.9739 2.2346 -0.5004 H 1 0.0000 43 H12 -0.6076 2.8844 -3.1236 H 1 0.0000 44 H13 -1.4836 1.4095 -2.6475 H 1 0.0000 45 H14 1.4500 1.6960 -3.4472 H 1 0.0000 46 H15 0.2559 0.5116 -4.0291 H 1 0.0000 47 H16 1.9913 -0.1292 -2.0433 H 1 0.0000 48 H17 0.3151 -0.7302 -2.0190 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_27 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 120.582908 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0691 5.1016 -0.4487 C.ar 1 0.0000 12 C12 3.8902 5.7284 -0.0319 C.ar 1 0.0000 13 C13 3.9429 6.8158 0.8443 C.ar 1 0.0000 14 C14 5.1845 7.2712 1.3035 C.ar 1 0.0000 15 C15 6.3660 6.6516 0.8948 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9880 3.1056 1.3691 C.ar 1 0.0000 19 C19 4.9195 2.3673 1.8872 C.ar 1 0.0000 20 C20 4.3318 1.3513 1.1287 C.ar 1 0.0000 21 C21 4.8205 1.0802 -0.1539 C.ar 1 0.0000 22 C22 5.8871 1.8107 -0.6806 C.ar 1 0.0000 23 O1 3.2884 0.6266 1.6300 O.3 1 0.0000 24 C23 2.4127 0.4356 0.5315 C.3 1 0.0000 25 C24 1.0991 -0.1462 1.0261 C.3 1 0.0000 26 N1 0.0783 0.0083 -0.0069 N.4 1 0.0000 27 C25 0.7211 0.0230 -1.3195 C.3 1 0.0000 28 C26 -0.0597 -0.9890 -2.1472 C.3 1 0.0000 29 C27 -0.5438 -1.9878 -1.1049 C.3 1 0.0000 30 C28 -0.8695 -1.0975 0.0853 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.8688 -0.2510 -0.1813 H 1 0.0000 37 H6 2.2257 1.3937 0.0452 H 1 0.0000 38 H7 0.7848 0.3804 1.9285 H 1 0.0000 39 H8 1.2315 -1.2042 1.2510 H 1 0.0000 40 H9 -0.4173 0.8892 0.1346 H 1 0.0000 41 H10 1.7664 -0.2724 -1.2378 H 1 0.0000 42 H11 0.6566 1.0150 -1.7664 H 1 0.0000 43 H12 0.5842 -1.4721 -2.8831 H 1 0.0000 44 H13 -0.8993 -0.5148 -2.6551 H 1 0.0000 45 H14 0.2369 -2.7059 -0.8564 H 1 0.0000 46 H15 -1.4293 -2.5182 -1.4525 H 1 0.0000 47 H16 -0.7340 -1.6423 1.0203 H 1 0.0000 48 H17 -1.8943 -0.7313 0.0228 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_28 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 120.731070 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0720 4.9495 -0.2200 C.ar 1 0.0000 12 C12 3.8916 5.5744 0.1954 C.ar 1 0.0000 13 C13 3.9403 6.8118 0.8429 C.ar 1 0.0000 14 C14 5.1798 7.4197 1.0750 C.ar 1 0.0000 15 C15 6.3631 6.8036 0.6660 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9545 1.7414 -0.6372 C.ar 1 0.0000 19 C19 4.8680 1.0223 -0.1298 C.ar 1 0.0000 20 C20 4.3039 1.3723 1.0999 C.ar 1 0.0000 21 C21 4.8365 2.4473 1.8197 C.ar 1 0.0000 22 C22 5.9207 3.1724 1.3221 C.ar 1 0.0000 23 O1 3.2422 0.6737 1.5999 O.3 1 0.0000 24 C23 2.8360 -0.1819 0.5451 C.3 1 0.0000 25 C24 1.5885 -0.9428 0.9617 C.3 1 0.0000 26 N1 0.5122 -0.6704 0.0129 N.4 1 0.0000 27 C25 -0.5410 -1.6698 0.1808 C.3 1 0.0000 28 C26 -1.8280 -0.8642 0.2959 C.3 1 0.0000 29 C27 -1.3619 0.4444 0.9194 C.3 1 0.0000 30 C28 -0.0124 0.6699 0.2536 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.6353 -0.8885 0.3225 H 1 0.0000 37 H6 2.6192 0.4135 -0.3425 H 1 0.0000 38 H7 1.2830 -0.6222 1.9589 H 1 0.0000 39 H8 1.8011 -2.0115 0.9733 H 1 0.0000 40 H9 0.8770 -0.7232 -0.9388 H 1 0.0000 41 H10 -0.3728 -2.2560 1.0835 H 1 0.0000 42 H11 -0.5803 -2.3336 -0.6827 H 1 0.0000 43 H12 -2.5493 -1.3695 0.9393 H 1 0.0000 44 H13 -2.2726 -0.6945 -0.6846 H 1 0.0000 45 H14 -1.2561 0.3493 1.9995 H 1 0.0000 46 H15 -2.0528 1.2549 0.6910 H 1 0.0000 47 H16 0.6519 1.2295 0.9131 H 1 0.0000 48 H17 -0.1322 1.2100 -0.6857 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_29 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 121.186263 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3677 6.6776 0.8617 C.ar 1 0.0000 12 C12 5.1866 7.2872 1.2973 C.ar 1 0.0000 13 C13 3.9460 6.7952 0.8829 C.ar 1 0.0000 14 C14 3.8947 5.6892 0.0261 C.ar 1 0.0000 15 C15 5.0673 5.0752 -0.4154 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1542 1.5718 -0.4587 C.ar 1 0.0000 19 C19 5.0678 0.8504 0.0458 C.ar 1 0.0000 20 C20 4.3055 1.3676 1.0966 C.ar 1 0.0000 21 C21 4.6392 2.6127 1.6405 C.ar 1 0.0000 22 C22 5.7214 3.3417 1.1440 C.ar 1 0.0000 23 O1 3.2431 0.6675 1.5928 O.3 1 0.0000 24 C23 3.3857 0.7335 3.0018 C.3 1 0.0000 25 C24 2.5054 -0.3217 3.6501 C.3 1 0.0000 26 N1 1.1235 -0.1378 3.2148 N.4 1 0.0000 27 C25 0.3707 -1.3635 3.4738 C.3 1 0.0000 28 C26 -0.8817 -0.9039 4.2081 C.3 1 0.0000 29 C27 -0.4132 0.3455 4.9416 C.3 1 0.0000 30 C28 0.5370 0.9847 3.9398 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.0862 1.7213 3.3512 H 1 0.0000 37 H6 4.4272 0.5529 3.2703 H 1 0.0000 38 H7 2.5600 -0.2243 4.7355 H 1 0.0000 39 H8 2.8499 -1.3132 3.3571 H 1 0.0000 40 H9 1.1065 0.0620 2.2141 H 1 0.0000 41 H10 0.9508 -2.0458 4.0940 H 1 0.0000 42 H11 0.1072 -1.8562 2.5381 H 1 0.0000 43 H12 -1.2246 -1.6648 4.9102 H 1 0.0000 44 H13 -1.6826 -0.6695 3.5071 H 1 0.0000 45 H14 0.1044 0.0881 5.8651 H 1 0.0000 46 H15 -1.2505 1.0054 5.1650 H 1 0.0000 47 H16 1.3106 1.5552 4.4551 H 1 0.0000 48 H17 -0.0059 1.6403 3.2588 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_30 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 121.210208 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0706 4.9596 -0.2385 C.ar 1 0.0000 12 C12 3.8903 5.5846 0.1769 C.ar 1 0.0000 13 C13 3.9405 6.8121 0.8430 C.ar 1 0.0000 14 C14 5.1814 7.4099 1.0935 C.ar 1 0.0000 15 C15 6.3645 6.7935 0.6846 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0417 3.0476 1.3996 C.ar 1 0.0000 19 C19 4.9732 2.3088 1.9168 C.ar 1 0.0000 20 C20 4.3320 1.3502 1.1275 C.ar 1 0.0000 21 C21 4.7673 1.1371 -0.1849 C.ar 1 0.0000 22 C22 5.8335 1.8687 -0.7111 C.ar 1 0.0000 23 O1 3.2882 0.6254 1.6278 O.3 1 0.0000 24 C23 3.5304 0.5474 3.0225 C.3 1 0.0000 25 C24 4.3188 -0.7146 3.3301 C.3 1 0.0000 26 N1 5.6765 -0.3553 3.7304 N.4 1 0.0000 27 C25 5.6260 0.3885 4.9875 C.3 1 0.0000 28 C26 6.6438 -0.2985 5.8881 C.3 1 0.0000 29 C27 6.6284 -1.7378 5.3916 C.3 1 0.0000 30 C28 6.4684 -1.5709 3.8876 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.5800 0.5210 3.5550 H 1 0.0000 37 H6 4.1019 1.4198 3.3412 H 1 0.0000 38 H7 4.3576 -1.3451 2.4404 H 1 0.0000 39 H8 3.8330 -1.2589 4.1396 H 1 0.0000 40 H9 6.0991 0.2309 3.0097 H 1 0.0000 41 H10 4.6295 0.3360 5.4244 H 1 0.0000 42 H11 5.8989 1.4314 4.8268 H 1 0.0000 43 H12 6.3411 -0.2419 6.9344 H 1 0.0000 44 H13 7.6323 0.1456 5.7717 H 1 0.0000 45 H14 5.7918 -2.2912 5.8167 H 1 0.0000 46 H15 7.5613 -2.2454 5.6334 H 1 0.0000 47 H16 5.9459 -2.4275 3.4602 H 1 0.0000 48 H17 7.4407 -1.4609 3.4071 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_31 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 122.626078 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3229 6.9139 0.3948 C.ar 1 0.0000 12 C12 5.1448 7.5276 0.8327 C.ar 1 0.0000 13 C13 3.9508 6.8033 0.8843 C.ar 1 0.0000 14 C14 3.9425 5.4596 0.4916 C.ar 1 0.0000 15 C15 5.1121 4.8389 0.0516 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0149 3.0770 1.3849 C.ar 1 0.0000 19 C19 4.9464 2.3384 1.9026 C.ar 1 0.0000 20 C20 4.3319 1.3507 1.1281 C.ar 1 0.0000 21 C21 4.7939 1.1082 -0.1700 C.ar 1 0.0000 22 C22 5.8603 1.8393 -0.6965 C.ar 1 0.0000 23 O1 3.2883 0.6260 1.6289 O.3 1 0.0000 24 C23 3.7458 -0.7158 1.6416 C.3 1 0.0000 25 C24 4.4391 -1.0022 2.9630 C.3 1 0.0000 26 N1 5.0137 -2.3445 2.9308 N.4 1 0.0000 27 C25 6.0524 -2.4475 3.9539 C.3 1 0.0000 28 C26 5.7211 -3.7218 4.7187 C.3 1 0.0000 29 C27 4.2069 -3.8180 4.5904 C.3 1 0.0000 30 C28 3.9595 -3.3241 3.1726 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.4481 -0.8678 0.8223 H 1 0.0000 37 H6 2.8969 -1.3901 1.5229 H 1 0.0000 38 H7 3.7141 -0.9373 3.7758 H 1 0.0000 39 H8 5.2313 -0.2715 3.1241 H 1 0.0000 40 H9 5.4275 -2.5148 2.0134 H 1 0.0000 41 H10 6.0245 -1.5835 4.6168 H 1 0.0000 42 H11 7.0375 -2.5219 3.4935 H 1 0.0000 43 H12 6.0211 -3.6396 5.7641 H 1 0.0000 44 H13 6.2081 -4.5866 4.2683 H 1 0.0000 45 H14 3.7094 -3.1809 5.3209 H 1 0.0000 46 H15 3.8681 -4.8459 4.7130 H 1 0.0000 47 H16 2.9768 -2.8576 3.0951 H 1 0.0000 48 H17 4.0289 -4.1469 2.4610 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_32 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 123.177784 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0702 5.1150 -0.4650 C.ar 1 0.0000 12 C12 3.8915 5.7419 -0.0480 C.ar 1 0.0000 13 C13 3.9431 6.8161 0.8444 C.ar 1 0.0000 14 C14 5.1835 7.2580 1.3198 C.ar 1 0.0000 15 C15 6.3649 6.6381 0.9111 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8263 3.2597 1.2483 C.ar 1 0.0000 19 C19 4.7579 2.5230 1.7688 C.ar 1 0.0000 20 C20 4.3309 1.3548 1.1317 C.ar 1 0.0000 21 C21 4.9804 0.9294 -0.0321 C.ar 1 0.0000 22 C22 6.0485 1.6570 -0.5601 C.ar 1 0.0000 23 O1 3.2883 0.6311 1.6361 O.3 1 0.0000 24 C23 3.4026 0.7545 3.0438 C.3 1 0.0000 25 C24 2.4594 -0.2283 3.7168 C.3 1 0.0000 26 N1 2.6979 -1.5701 3.1916 N.4 1 0.0000 27 C25 4.1381 -1.7979 3.0910 C.3 1 0.0000 28 C26 4.3692 -3.1389 3.7743 C.3 1 0.0000 29 C27 3.2567 -3.1939 4.8125 C.3 1 0.0000 30 C28 2.0867 -2.5504 4.0831 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.1424 1.7700 3.3415 H 1 0.0000 37 H6 4.4282 0.5386 3.3452 H 1 0.0000 38 H7 1.4271 0.0620 3.5153 H 1 0.0000 39 H8 2.6346 -0.2225 4.7923 H 1 0.0000 40 H9 2.2792 -1.6511 2.2644 H 1 0.0000 41 H10 4.6878 -1.0074 3.6007 H 1 0.0000 42 H11 4.4470 -1.8416 2.0467 H 1 0.0000 43 H12 5.3504 -3.1716 4.2495 H 1 0.0000 44 H13 4.2827 -3.9606 3.0635 H 1 0.0000 45 H14 3.5232 -2.6277 5.7043 H 1 0.0000 46 H15 3.0295 -4.2228 5.0887 H 1 0.0000 47 H16 1.4163 -2.0608 4.7904 H 1 0.0000 48 H17 1.5323 -3.2956 3.5124 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_33 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 123.485278 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3582 6.5818 0.9743 C.ar 1 0.0000 12 C12 5.1763 7.1906 1.4090 C.ar 1 0.0000 13 C13 3.9446 6.7933 0.8818 C.ar 1 0.0000 14 C14 3.9032 5.7831 -0.0867 C.ar 1 0.0000 15 C15 5.0768 5.1709 -0.5280 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7338 3.3337 1.1591 C.ar 1 0.0000 19 C19 4.6652 2.5981 1.6810 C.ar 1 0.0000 20 C20 4.3301 1.3570 1.1331 C.ar 1 0.0000 21 C21 5.0717 0.8573 0.0572 C.ar 1 0.0000 22 C22 6.1409 1.5831 -0.4711 C.ar 1 0.0000 23 O1 3.2878 0.6341 1.6393 O.3 1 0.0000 24 C23 3.3332 0.8549 3.0389 C.3 1 0.0000 25 C24 3.4226 -0.4797 3.7597 C.3 1 0.0000 26 N1 4.6561 -1.1600 3.3740 N.4 1 0.0000 27 C25 5.2006 -1.8626 4.5342 C.3 1 0.0000 28 C26 5.4790 -3.2754 4.0389 C.3 1 0.0000 29 C27 4.4326 -3.4724 2.9505 C.3 1 0.0000 30 C28 4.3688 -2.1004 2.2957 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.4304 1.3780 3.3534 H 1 0.0000 37 H6 4.2075 1.4592 3.2831 H 1 0.0000 38 H7 2.5664 -1.0985 3.4870 H 1 0.0000 39 H8 3.4212 -0.3125 4.8365 H 1 0.0000 40 H9 5.3358 -0.4718 3.0483 H 1 0.0000 41 H10 4.4768 -1.8767 5.3482 H 1 0.0000 42 H11 6.1208 -1.3869 4.8729 H 1 0.0000 43 H12 5.3515 -4.0031 4.8412 H 1 0.0000 44 H13 6.4870 -3.3562 3.6324 H 1 0.0000 45 H14 3.4691 -3.7493 3.3772 H 1 0.0000 46 H15 4.7475 -4.2335 2.2378 H 1 0.0000 47 H16 3.3762 -1.9187 1.8821 H 1 0.0000 48 H17 5.1138 -2.0168 1.5043 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_34 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 123.798503 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0813 5.2005 -0.5583 C.ar 1 0.0000 12 C12 3.9032 5.8281 -0.1404 C.ar 1 0.0000 13 C13 3.9443 6.8178 0.8454 C.ar 1 0.0000 14 C14 5.1733 7.1741 1.4133 C.ar 1 0.0000 15 C15 6.3538 6.5526 1.0044 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.6072 3.4166 1.0111 C.ar 1 0.0000 19 C19 4.5382 2.6828 1.5346 C.ar 1 0.0000 20 C20 4.3286 1.3603 1.1347 C.ar 1 0.0000 21 C21 5.1964 0.7771 0.2052 C.ar 1 0.0000 22 C22 6.2672 1.5003 -0.3233 C.ar 1 0.0000 23 O1 3.2864 0.6389 1.6432 O.3 1 0.0000 24 C23 2.1503 1.4716 1.4824 C.3 1 0.0000 25 C24 1.7752 1.5384 0.0115 C.3 1 0.0000 26 N1 0.4275 2.0846 -0.1233 N.4 1 0.0000 27 C25 0.2630 2.6322 -1.4684 C.3 1 0.0000 28 C26 -1.0397 2.0302 -1.9775 C.3 1 0.0000 29 C27 -1.1078 0.6919 -1.2546 C.3 1 0.0000 30 C28 -0.5465 1.0255 0.1198 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.3803 2.4733 1.8446 H 1 0.0000 37 H6 1.3158 1.0614 2.0521 H 1 0.0000 38 H7 1.8049 0.5355 -0.4174 H 1 0.0000 39 H8 2.4817 2.1793 -0.5154 H 1 0.0000 40 H9 0.2930 2.8293 0.5615 H 1 0.0000 41 H10 1.0963 2.3394 -2.1060 H 1 0.0000 42 H11 0.1951 3.7194 -1.4337 H 1 0.0000 43 H12 -1.0094 1.8902 -3.0588 H 1 0.0000 44 H13 -1.8902 2.6600 -1.7168 H 1 0.0000 45 H14 -0.4972 -0.0576 -1.7570 H 1 0.0000 46 H15 -2.1351 0.3370 -1.1837 H 1 0.0000 47 H16 -0.0626 0.1522 0.5587 H 1 0.0000 48 H17 -1.3371 1.3755 0.7837 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_35 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 124.434992 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0820 4.9033 -0.1252 C.ar 1 0.0000 12 C12 3.9010 5.5273 0.2896 C.ar 1 0.0000 13 C13 3.9393 6.8102 0.8426 C.ar 1 0.0000 14 C14 5.1692 7.4646 0.9806 C.ar 1 0.0000 15 C15 6.3530 6.8498 0.5713 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9340 3.1605 1.3336 C.ar 1 0.0000 19 C19 4.8656 2.4226 1.8525 C.ar 1 0.0000 20 C20 4.3316 1.3524 1.1298 C.ar 1 0.0000 21 C21 4.8740 1.0264 -0.1180 C.ar 1 0.0000 22 C22 5.9410 1.7560 -0.6452 C.ar 1 0.0000 23 O1 3.2885 0.6280 1.6321 O.3 1 0.0000 24 C23 3.3448 0.8272 3.0346 C.3 1 0.0000 25 C24 2.2630 -0.0006 3.7077 C.3 1 0.0000 26 N1 2.8659 -1.1754 4.3316 N.4 1 0.0000 27 C25 1.9572 -1.6986 5.3498 C.3 1 0.0000 28 C26 1.8493 -3.1873 5.0480 C.3 1 0.0000 29 C27 2.0622 -3.2507 3.5417 C.3 1 0.0000 30 C28 3.1221 -2.1842 3.3087 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.1871 1.8820 3.2581 H 1 0.0000 37 H6 4.3226 0.5188 3.4063 H 1 0.0000 38 H7 1.5327 -0.3200 2.9626 H 1 0.0000 39 H8 1.7657 0.6003 4.4688 H 1 0.0000 40 H9 3.7478 -0.9111 4.7720 H 1 0.0000 41 H10 0.9814 -1.2200 5.2753 H 1 0.0000 42 H11 2.3664 -1.5385 6.3472 H 1 0.0000 43 H12 0.8655 -3.5712 5.3210 H 1 0.0000 44 H13 2.6182 -3.7506 5.5765 H 1 0.0000 45 H14 1.1438 -3.0159 3.0048 H 1 0.0000 46 H15 2.4205 -4.2335 3.2380 H 1 0.0000 47 H16 3.0207 -1.7542 2.3116 H 1 0.0000 48 H17 4.1217 -2.6033 3.4243 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_36 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 124.732289 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3415 6.8813 0.4937 C.ar 1 0.0000 12 C12 5.1628 7.4941 0.9314 C.ar 1 0.0000 13 C13 3.9499 6.8016 0.8843 C.ar 1 0.0000 14 C14 3.9234 5.4909 0.3932 C.ar 1 0.0000 15 C15 5.0935 4.8715 -0.0474 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1989 2.8575 1.4597 C.ar 1 0.0000 19 C19 5.1298 2.1176 1.9742 C.ar 1 0.0000 20 C20 4.3321 1.3474 1.1237 C.ar 1 0.0000 21 C21 4.6114 1.3240 -0.2470 C.ar 1 0.0000 22 C22 5.6766 2.0584 -0.7711 C.ar 1 0.0000 23 O1 3.2870 0.6223 1.6209 O.3 1 0.0000 24 C23 2.5764 0.1724 0.4797 C.3 1 0.0000 25 C24 1.7115 1.3009 -0.0561 C.3 1 0.0000 26 N1 0.6019 1.5425 0.8622 N.4 1 0.0000 27 C25 0.1117 2.9067 0.6754 C.3 1 0.0000 28 C26 -1.3961 2.7611 0.5205 C.3 1 0.0000 29 C27 -1.5478 1.3796 -0.1016 C.3 1 0.0000 30 C28 -0.4599 0.5773 0.5970 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.9437 -0.6710 0.7552 H 1 0.0000 37 H6 3.2841 -0.1397 -0.2891 H 1 0.0000 38 H7 1.3183 1.0242 -1.0356 H 1 0.0000 39 H8 2.3108 2.2063 -0.1483 H 1 0.0000 40 H9 0.9262 1.4305 1.8234 H 1 0.0000 41 H10 0.5483 3.3520 -0.2177 H 1 0.0000 42 H11 0.3502 3.5216 1.5431 H 1 0.0000 43 H12 -1.7979 3.5330 -0.1372 H 1 0.0000 44 H13 -1.8959 2.8122 1.4877 H 1 0.0000 45 H14 -1.3817 1.4129 -1.1778 H 1 0.0000 46 H15 -2.5340 0.9646 0.1021 H 1 0.0000 47 H16 -0.0985 -0.2230 -0.0498 H 1 0.0000 48 H17 -0.8337 0.1517 1.5283 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_37 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 125.117903 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0969 4.8645 -0.0279 C.ar 1 0.0000 12 C12 3.9153 5.4877 0.3866 C.ar 1 0.0000 13 C13 3.9384 6.8085 0.8425 C.ar 1 0.0000 14 C14 5.1539 7.5020 0.8836 C.ar 1 0.0000 15 C15 6.3382 6.8886 0.4739 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9070 3.1866 1.3140 C.ar 1 0.0000 19 C19 4.8386 2.4491 1.8333 C.ar 1 0.0000 20 C20 4.3314 1.3530 1.1303 C.ar 1 0.0000 21 C21 4.9007 1.0008 -0.0983 C.ar 1 0.0000 22 C22 5.9680 1.7299 -0.6257 C.ar 1 0.0000 23 O1 3.2885 0.6287 1.6331 O.3 1 0.0000 24 C23 3.7855 -0.6931 1.7574 C.3 1 0.0000 25 C24 2.8802 -1.4901 2.6816 C.3 1 0.0000 26 N1 3.4900 -2.7873 2.9613 N.4 1 0.0000 27 C25 2.9693 -3.3003 4.2270 C.3 1 0.0000 28 C26 2.5310 -4.7256 3.9190 C.3 1 0.0000 29 C27 2.1425 -4.6575 2.4483 C.3 1 0.0000 30 C28 3.1820 -3.7077 1.8716 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.7931 -0.6647 2.1716 H 1 0.0000 37 H6 3.8092 -1.1662 0.7751 H 1 0.0000 38 H7 1.9119 -1.6402 2.2016 H 1 0.0000 39 H8 2.7418 -0.9445 3.6147 H 1 0.0000 40 H9 4.5021 -2.6781 3.0338 H 1 0.0000 41 H10 2.1231 -2.7026 4.5638 H 1 0.0000 42 H11 3.7464 -3.2950 4.9912 H 1 0.0000 43 H12 1.6793 -5.0147 4.5360 H 1 0.0000 44 H13 3.3484 -5.4292 4.0761 H 1 0.0000 45 H14 1.1357 -4.2594 2.3259 H 1 0.0000 46 H15 2.2052 -5.6393 1.9809 H 1 0.0000 47 H16 2.7751 -3.1675 1.0161 H 1 0.0000 48 H17 4.0746 -4.2538 1.5662 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_38 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 127.787325 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0736 4.9396 -0.2013 C.ar 1 0.0000 12 C12 3.8931 5.5644 0.2140 C.ar 1 0.0000 13 C13 3.9401 6.8115 0.8428 C.ar 1 0.0000 14 C14 5.1781 7.4293 1.0563 C.ar 1 0.0000 15 C15 6.3614 6.8134 0.6473 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9545 1.7414 -0.6372 C.ar 1 0.0000 19 C19 4.8680 1.0223 -0.1298 C.ar 1 0.0000 20 C20 4.3039 1.3723 1.0999 C.ar 1 0.0000 21 C21 4.8365 2.4473 1.8197 C.ar 1 0.0000 22 C22 5.9207 3.1724 1.3221 C.ar 1 0.0000 23 O1 3.2422 0.6737 1.5999 O.3 1 0.0000 24 C23 3.3200 -0.6018 0.9860 C.3 1 0.0000 25 C24 4.4879 -1.3764 1.5733 C.3 1 0.0000 26 N1 3.9912 -2.5813 2.2323 N.4 1 0.0000 27 C25 5.0961 -3.5209 2.4125 C.3 1 0.0000 28 C26 5.0239 -3.9312 3.8771 C.3 1 0.0000 29 C27 4.4243 -2.7042 4.5505 C.3 1 0.0000 30 C28 3.4128 -2.2194 3.5223 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.4674 -0.4800 -0.0868 H 1 0.0000 37 H6 2.3938 -1.1486 1.1662 H 1 0.0000 38 H7 5.0085 -0.7527 2.3017 H 1 0.0000 39 H8 5.1768 -1.6555 0.7764 H 1 0.0000 40 H9 3.2729 -3.0146 1.6510 H 1 0.0000 41 H10 6.0486 -3.0388 2.1953 H 1 0.0000 42 H11 4.9707 -4.3884 1.7648 H 1 0.0000 43 H12 6.0173 -4.1484 4.2717 H 1 0.0000 44 H13 4.3827 -4.8028 4.0083 H 1 0.0000 45 H14 5.1857 -1.9483 4.7395 H 1 0.0000 46 H15 3.9356 -2.9710 5.4867 H 1 0.0000 47 H16 3.2805 -1.1393 3.5943 H 1 0.0000 48 H17 2.4520 -2.7140 3.6649 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_39 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 128.646006 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3675 6.7614 0.7396 C.ar 1 0.0000 12 C12 5.1873 7.3721 1.1760 C.ar 1 0.0000 13 C13 3.9474 6.7974 0.8836 C.ar 1 0.0000 14 C14 3.8959 5.6073 0.1482 C.ar 1 0.0000 15 C15 5.0675 4.9913 -0.2932 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0620 1.6441 -0.5496 C.ar 1 0.0000 19 C19 4.9755 0.9238 -0.0439 C.ar 1 0.0000 20 C20 4.3046 1.3699 1.0980 C.ar 1 0.0000 21 C21 4.7302 2.5424 1.7316 C.ar 1 0.0000 22 C22 5.8133 3.2695 1.2347 C.ar 1 0.0000 23 O1 3.2425 0.6706 1.5960 O.3 1 0.0000 24 C23 2.6491 0.0509 0.4673 C.3 1 0.0000 25 C24 1.9020 1.0927 -0.3483 C.3 1 0.0000 26 N1 0.7570 0.4679 -1.0051 N.4 1 0.0000 27 C25 -0.1493 1.5094 -1.4849 C.3 1 0.0000 28 C26 -0.4242 1.1475 -2.9382 C.3 1 0.0000 29 C27 0.8524 0.4354 -3.3645 C.3 1 0.0000 30 C28 1.2291 -0.3505 -2.1172 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.9525 -0.7183 0.7999 H 1 0.0000 37 H6 3.4264 -0.4035 -0.1480 H 1 0.0000 38 H7 2.5696 1.5111 -1.1032 H 1 0.0000 39 H8 1.5540 1.8888 0.3095 H 1 0.0000 40 H9 0.2639 -0.1249 -0.3365 H 1 0.0000 41 H10 0.3218 2.4892 -1.4156 H 1 0.0000 42 H11 -1.0740 1.5080 -0.9081 H 1 0.0000 43 H12 -0.5928 2.0423 -3.5387 H 1 0.0000 44 H13 -1.2874 0.4872 -3.0207 H 1 0.0000 45 H14 1.6312 1.1499 -3.6288 H 1 0.0000 46 H15 0.6671 -0.2297 -4.2068 H 1 0.0000 47 H16 2.3097 -0.4871 -2.0619 H 1 0.0000 48 H17 0.7386 -1.3240 -2.1132 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_40 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 130.979646 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0706 4.9596 -0.2385 C.ar 1 0.0000 12 C12 3.8903 5.5846 0.1769 C.ar 1 0.0000 13 C13 3.9405 6.8121 0.8430 C.ar 1 0.0000 14 C14 5.1814 7.4099 1.0935 C.ar 1 0.0000 15 C15 6.3645 6.7935 0.6846 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8800 3.2119 1.2932 C.ar 1 0.0000 19 C19 4.8116 2.4746 1.8130 C.ar 1 0.0000 20 C20 4.3313 1.3536 1.1308 C.ar 1 0.0000 21 C21 4.9273 0.9761 -0.0773 C.ar 1 0.0000 22 C22 5.9949 1.7047 -0.6049 C.ar 1 0.0000 23 O1 3.2884 0.6295 1.6341 O.3 1 0.0000 24 C23 3.1227 1.0985 2.9617 C.3 1 0.0000 25 C24 4.1710 0.4619 3.8586 C.3 1 0.0000 26 N1 3.7160 0.5040 5.2457 N.4 1 0.0000 27 C25 4.4675 -0.4755 6.0281 C.3 1 0.0000 28 C26 4.9621 0.2946 7.2451 C.3 1 0.0000 29 C27 5.1083 1.7158 6.7187 C.3 1 0.0000 30 C28 3.9201 1.8476 5.7774 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1283 0.8322 3.3193 H 1 0.0000 37 H6 3.2379 2.1828 2.9809 H 1 0.0000 38 H7 5.1095 1.0110 3.7677 H 1 0.0000 39 H8 4.3262 -0.5741 3.5582 H 1 0.0000 40 H9 2.7224 0.2741 5.2842 H 1 0.0000 41 H10 5.3067 -0.8637 5.4521 H 1 0.0000 42 H11 3.8220 -1.2993 6.3322 H 1 0.0000 43 H12 5.9200 -0.0953 7.5916 H 1 0.0000 44 H13 4.2370 0.2504 8.0576 H 1 0.0000 45 H14 6.0491 1.8419 6.1839 H 1 0.0000 46 H15 5.0499 2.4414 7.5289 H 1 0.0000 47 H16 4.1441 2.5490 4.9729 H 1 0.0000 48 H17 3.0361 2.1849 6.3187 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_41 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 132.904385 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3677 6.6776 0.8617 C.ar 1 0.0000 12 C12 5.1866 7.2872 1.2973 C.ar 1 0.0000 13 C13 3.9460 6.7952 0.8829 C.ar 1 0.0000 14 C14 3.8947 5.6892 0.0261 C.ar 1 0.0000 15 C15 5.0673 5.0752 -0.4154 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2431 1.5128 -0.3558 C.ar 1 0.0000 19 C19 5.1571 0.7901 0.1476 C.ar 1 0.0000 20 C20 4.3065 1.3653 1.0955 C.ar 1 0.0000 21 C21 4.5516 2.6699 1.5376 C.ar 1 0.0000 22 C22 5.6326 3.4006 1.0412 C.ar 1 0.0000 23 O1 3.2440 0.6642 1.5901 O.3 1 0.0000 24 C23 2.2114 1.6232 1.7452 C.3 1 0.0000 25 C24 0.8862 0.9109 1.9576 C.3 1 0.0000 26 N1 0.1815 1.5184 3.0832 N.4 1 0.0000 27 C25 -1.2390 1.1854 2.9974 C.3 1 0.0000 28 C26 -1.6012 0.6631 4.3812 C.3 1 0.0000 29 C27 -0.2954 0.0536 4.8730 C.3 1 0.0000 30 C28 0.7489 1.0186 4.3313 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1524 2.2411 0.8495 H 1 0.0000 37 H6 2.4278 2.2534 2.6084 H 1 0.0000 38 H7 1.0699 -0.1433 2.1708 H 1 0.0000 39 H8 0.2777 0.9984 1.0578 H 1 0.0000 40 H9 0.2918 2.5324 3.0456 H 1 0.0000 41 H10 -1.4082 0.4194 2.2415 H 1 0.0000 42 H11 -1.8263 2.0713 2.7563 H 1 0.0000 43 H12 -2.3872 -0.0908 4.3211 H 1 0.0000 44 H13 -1.9251 1.4741 5.0333 H 1 0.0000 45 H14 -0.1524 -0.9479 4.4686 H 1 0.0000 46 H15 -0.2671 0.0144 5.9612 H 1 0.0000 47 H16 1.6900 0.5000 4.1447 H 1 0.0000 48 H17 0.9169 1.8367 5.0318 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_42 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 133.184960 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3669 6.6646 0.8784 C.ar 1 0.0000 12 C12 5.1857 7.2741 1.3139 C.ar 1 0.0000 13 C13 3.9458 6.7950 0.8827 C.ar 1 0.0000 14 C14 3.8953 5.7019 0.0094 C.ar 1 0.0000 15 C15 5.0680 5.0881 -0.4321 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1800 1.5536 -0.4304 C.ar 1 0.0000 19 C19 5.0937 0.8318 0.0737 C.ar 1 0.0000 20 C20 4.3058 1.3670 1.0963 C.ar 1 0.0000 21 C21 4.6138 2.6304 1.6122 C.ar 1 0.0000 22 C22 5.6956 3.3599 1.1158 C.ar 1 0.0000 23 O1 3.2433 0.6666 1.5920 O.3 1 0.0000 24 C23 3.5572 -0.6950 1.3526 C.3 1 0.0000 25 C24 4.5773 -1.1671 2.3750 C.3 1 0.0000 26 N1 4.5186 -2.6222 2.4857 N.4 1 0.0000 27 C25 5.7653 -3.1104 3.0719 C.3 1 0.0000 28 C26 5.3294 -4.0347 4.2008 C.3 1 0.0000 29 C27 3.9972 -3.4412 4.6384 C.3 1 0.0000 30 C28 3.3812 -2.9947 3.3207 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.9713 -0.8013 0.3502 H 1 0.0000 37 H6 2.6518 -1.2969 1.4379 H 1 0.0000 38 H7 4.3540 -0.7201 3.3449 H 1 0.0000 39 H8 5.5758 -0.8667 2.0582 H 1 0.0000 40 H9 4.4019 -3.0290 1.5570 H 1 0.0000 41 H10 6.3564 -2.2820 3.4604 H 1 0.0000 42 H11 6.3480 -3.6582 2.3315 H 1 0.0000 43 H12 6.0516 -4.0211 5.0181 H 1 0.0000 44 H13 5.2045 -5.0569 3.8438 H 1 0.0000 45 H14 4.1452 -2.5957 5.3094 H 1 0.0000 46 H15 3.3768 -4.1906 5.1281 H 1 0.0000 47 H16 2.7223 -2.1396 3.4757 H 1 0.0000 48 H17 2.8192 -3.8090 2.8633 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_43 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 133.508035 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3686 6.7387 0.7753 C.ar 1 0.0000 12 C12 5.1881 7.3491 1.2116 C.ar 1 0.0000 13 C13 3.9470 6.7968 0.8834 C.ar 1 0.0000 14 C14 3.8946 5.6294 0.1124 C.ar 1 0.0000 15 C15 5.0664 5.0140 -0.3290 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.6822 3.3702 1.1026 C.ar 1 0.0000 19 C19 4.6135 2.6354 1.6252 C.ar 1 0.0000 20 C20 4.3295 1.3583 1.1338 C.ar 1 0.0000 21 C21 5.1226 0.8219 0.1137 C.ar 1 0.0000 22 C22 6.1924 1.5466 -0.4147 C.ar 1 0.0000 23 O1 3.2873 0.6360 1.6409 O.3 1 0.0000 24 C23 2.2305 1.5696 1.7878 C.3 1 0.0000 25 C24 0.9431 0.8306 2.1120 C.3 1 0.0000 26 N1 0.3235 0.3652 0.8741 N.4 1 0.0000 27 C25 -0.5752 -0.7474 1.1751 C.3 1 0.0000 28 C26 -1.8852 -0.3874 0.4873 C.3 1 0.0000 29 C27 -1.8785 1.1351 0.5067 C.3 1 0.0000 30 C28 -0.4136 1.4661 0.2625 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1061 2.1261 0.8591 H 1 0.0000 37 H6 2.4666 2.2610 2.5974 H 1 0.0000 38 H7 0.2580 1.5035 2.6300 H 1 0.0000 39 H8 1.1649 -0.0237 2.7511 H 1 0.0000 40 H9 1.0486 0.0468 0.2303 H 1 0.0000 41 H10 -0.7199 -0.8432 2.2506 H 1 0.0000 42 H11 -0.1768 -1.6803 0.7765 H 1 0.0000 43 H12 -2.7384 -0.7824 1.0400 H 1 0.0000 44 H13 -1.9078 -0.7661 -0.5345 H 1 0.0000 45 H14 -2.2123 1.5172 1.4708 H 1 0.0000 46 H15 -2.5096 1.5395 -0.2836 H 1 0.0000 47 H16 -0.1506 2.4134 0.7347 H 1 0.0000 48 H17 -0.2047 1.5218 -0.8059 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_44 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 133.662459 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0796 4.9119 -0.1444 C.ar 1 0.0000 12 C12 3.8987 5.5362 0.2705 C.ar 1 0.0000 13 C13 3.9395 6.8105 0.8427 C.ar 1 0.0000 14 C14 5.1717 7.4562 0.9997 C.ar 1 0.0000 15 C15 6.3554 6.8412 0.5905 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8263 3.2597 1.2483 C.ar 1 0.0000 19 C19 4.7579 2.5230 1.7688 C.ar 1 0.0000 20 C20 4.3309 1.3548 1.1317 C.ar 1 0.0000 21 C21 4.9804 0.9294 -0.0321 C.ar 1 0.0000 22 C22 6.0485 1.6570 -0.5601 C.ar 1 0.0000 23 O1 3.2883 0.6311 1.6361 O.3 1 0.0000 24 C23 2.3063 0.6403 0.6136 C.3 1 0.0000 25 C24 1.7044 2.0310 0.5017 C.3 1 0.0000 26 N1 0.7218 2.2236 1.5648 N.4 1 0.0000 27 C25 0.5538 3.6546 1.8106 C.3 1 0.0000 28 C26 -0.9520 3.8802 1.7848 C.3 1 0.0000 29 C27 -1.4466 2.8022 0.8300 C.3 1 0.0000 30 C28 -0.5453 1.6221 1.1624 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.5222 -0.0764 0.8568 H 1 0.0000 37 H6 2.7678 0.3665 -0.3357 H 1 0.0000 38 H7 1.2158 2.1390 -0.4679 H 1 0.0000 39 H8 2.4929 2.7773 0.5958 H 1 0.0000 40 H9 1.0525 1.7726 2.4186 H 1 0.0000 41 H10 1.0428 4.2375 1.0310 H 1 0.0000 42 H11 0.9656 3.9274 2.7821 H 1 0.0000 43 H12 -1.1917 4.8758 1.4094 H 1 0.0000 44 H13 -1.3840 3.7527 2.7773 H 1 0.0000 45 H14 -1.3239 3.1102 -0.2079 H 1 0.0000 46 H15 -2.4924 2.5628 1.0177 H 1 0.0000 47 H16 -0.4077 0.9863 0.2871 H 1 0.0000 48 H17 -0.9671 1.0335 1.9771 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_45 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 133.970589 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0820 4.9033 -0.1252 C.ar 1 0.0000 12 C12 3.9010 5.5273 0.2896 C.ar 1 0.0000 13 C13 3.9393 6.8102 0.8426 C.ar 1 0.0000 14 C14 5.1692 7.4646 0.9806 C.ar 1 0.0000 15 C15 6.3530 6.8498 0.5713 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0219 1.6788 -0.5846 C.ar 1 0.0000 19 C19 4.9353 0.9590 -0.0783 C.ar 1 0.0000 20 C20 4.3043 1.3708 1.0987 C.ar 1 0.0000 21 C21 4.7699 2.5085 1.7667 C.ar 1 0.0000 22 C22 5.8534 3.2349 1.2696 C.ar 1 0.0000 23 O1 3.2424 0.6718 1.5974 O.3 1 0.0000 24 C23 2.4035 0.4316 0.4801 C.3 1 0.0000 25 C24 1.3659 1.5370 0.3785 C.3 1 0.0000 26 N1 1.1578 1.8823 -1.0252 N.4 1 0.0000 27 C25 0.6425 0.7140 -1.7363 C.3 1 0.0000 28 C26 -0.5744 1.2253 -2.4956 C.3 1 0.0000 29 C27 -1.0776 2.3621 -1.6164 C.3 1 0.0000 30 C28 0.2129 2.9910 -1.1120 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.9015 -0.5279 0.6026 H 1 0.0000 37 H6 3.0057 0.4137 -0.4290 H 1 0.0000 38 H7 1.7171 2.4165 0.9204 H 1 0.0000 39 H8 0.4264 1.1950 0.8119 H 1 0.0000 40 H9 2.0463 2.1640 -1.4409 H 1 0.0000 41 H10 0.3561 -0.0673 -1.0333 H 1 0.0000 42 H11 1.3903 0.3258 -2.4277 H 1 0.0000 43 H12 -1.3291 0.4444 -2.5960 H 1 0.0000 44 H13 -0.2947 1.5890 -3.4842 H 1 0.0000 45 H14 -1.6791 1.9836 -0.7907 H 1 0.0000 46 H15 -1.6621 3.0758 -2.1956 H 1 0.0000 47 H16 0.0612 3.4438 -0.1315 H 1 0.0000 48 H17 0.5711 3.7472 -1.8106 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_46 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 136.109272 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3677 6.6776 0.8617 C.ar 1 0.0000 12 C12 5.1866 7.2872 1.2973 C.ar 1 0.0000 13 C13 3.9460 6.7952 0.8829 C.ar 1 0.0000 14 C14 3.8947 5.6892 0.0261 C.ar 1 0.0000 15 C15 5.0673 5.0752 -0.4154 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.6195 3.4095 1.0269 C.ar 1 0.0000 19 C19 4.5505 2.6756 1.5502 C.ar 1 0.0000 20 C20 4.3287 1.3600 1.1346 C.ar 1 0.0000 21 C21 5.1844 0.7839 0.1894 C.ar 1 0.0000 22 C22 6.2550 1.5073 -0.3391 C.ar 1 0.0000 23 O1 3.2866 0.6384 1.6428 O.3 1 0.0000 24 C23 3.6968 -0.7154 1.5487 C.3 1 0.0000 25 C24 2.7778 -1.5831 2.3920 C.3 1 0.0000 26 N1 3.2957 -2.9481 2.4298 N.4 1 0.0000 27 C25 2.7236 -3.6477 3.5784 C.3 1 0.0000 28 C26 2.1959 -4.9593 3.0126 C.3 1 0.0000 29 C27 1.8344 -4.5964 1.5787 C.3 1 0.0000 30 C28 2.9432 -3.6300 1.1887 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.7201 -0.8107 1.9111 H 1 0.0000 37 H6 3.6478 -1.0382 0.5082 H 1 0.0000 38 H7 1.7781 -1.5863 1.9548 H 1 0.0000 39 H8 2.7294 -1.1845 3.4051 H 1 0.0000 40 H9 4.3118 -2.9232 2.5233 H 1 0.0000 41 H10 1.9142 -3.0657 4.0176 H 1 0.0000 42 H11 3.4881 -3.8355 4.3322 H 1 0.0000 43 H12 1.3180 -5.2979 3.5642 H 1 0.0000 44 H13 2.9624 -5.7337 3.0393 H 1 0.0000 45 H14 0.8583 -4.1149 1.5295 H 1 0.0000 46 H15 1.8385 -5.4778 0.9388 H 1 0.0000 47 H16 2.5857 -2.9156 0.4463 H 1 0.0000 48 H17 3.8018 -4.1704 0.7899 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_47 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 137.561618 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0790 5.1857 -0.5433 C.ar 1 0.0000 12 C12 3.9008 5.8132 -0.1256 C.ar 1 0.0000 13 C13 3.9441 6.8175 0.8452 C.ar 1 0.0000 14 C14 5.1755 7.1886 1.3983 C.ar 1 0.0000 15 C15 6.3561 6.5674 0.9895 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.6695 3.3786 1.0879 C.ar 1 0.0000 19 C19 4.6007 2.6440 1.6107 C.ar 1 0.0000 20 C20 4.3294 1.3587 1.1340 C.ar 1 0.0000 21 C21 5.1351 0.8137 0.1284 C.ar 1 0.0000 22 C22 6.2051 1.5382 -0.4000 C.ar 1 0.0000 23 O1 3.2872 0.6365 1.6413 O.3 1 0.0000 24 C23 3.7907 -0.6805 1.7895 C.3 1 0.0000 25 C24 4.8086 -0.7099 2.9172 C.3 1 0.0000 26 N1 4.8849 -2.0596 3.4696 N.4 1 0.0000 27 C25 4.6028 -3.0284 2.4122 C.3 1 0.0000 28 C26 5.7396 -4.0382 2.4955 C.3 1 0.0000 29 C27 6.9001 -3.2088 3.0281 C.3 1 0.0000 30 C28 6.2183 -2.2785 4.0206 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.2678 -0.9933 0.8610 H 1 0.0000 37 H6 2.9696 -1.3591 2.0232 H 1 0.0000 38 H7 4.5041 -0.0139 3.7004 H 1 0.0000 39 H8 5.7859 -0.4186 2.5329 H 1 0.0000 40 H9 4.1927 -2.1620 4.2126 H 1 0.0000 41 H10 4.5929 -2.5408 1.4382 H 1 0.0000 42 H11 3.6436 -3.5161 2.5854 H 1 0.0000 43 H12 5.9706 -4.4487 1.5118 H 1 0.0000 44 H13 5.4924 -4.8505 3.1789 H 1 0.0000 45 H14 7.3806 -2.6462 2.2284 H 1 0.0000 46 H15 7.6371 -3.8395 3.5235 H 1 0.0000 47 H16 6.7612 -1.3358 4.0978 H 1 0.0000 48 H17 6.1559 -2.7442 5.0042 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_48 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 138.403622 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3675 6.7614 0.7396 C.ar 1 0.0000 12 C12 5.1873 7.3721 1.1760 C.ar 1 0.0000 13 C13 3.9474 6.7974 0.8836 C.ar 1 0.0000 14 C14 3.8959 5.6073 0.1482 C.ar 1 0.0000 15 C15 5.0675 4.9913 -0.2932 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.6950 3.3615 1.1171 C.ar 1 0.0000 19 C19 4.6263 2.6265 1.6395 C.ar 1 0.0000 20 C20 4.3296 1.3580 1.1337 C.ar 1 0.0000 21 C21 5.1100 0.8304 0.0992 C.ar 1 0.0000 22 C22 6.1796 1.5553 -0.4292 C.ar 1 0.0000 23 O1 3.2874 0.6355 1.6405 O.3 1 0.0000 24 C23 3.7172 -0.7145 1.5894 C.3 1 0.0000 25 C24 2.6873 -1.6002 2.2702 C.3 1 0.0000 26 N1 1.9414 -2.3454 1.2597 N.4 1 0.0000 27 C25 1.2752 -3.4811 1.8941 C.3 1 0.0000 28 C26 -0.1697 -3.3995 1.4206 C.3 1 0.0000 29 C27 -0.3783 -1.9070 1.2032 C.3 1 0.0000 30 C28 0.9617 -1.4612 0.6368 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.6744 -0.8104 2.1016 H 1 0.0000 37 H6 3.8291 -1.0209 0.5488 H 1 0.0000 38 H7 1.9984 -0.9804 2.8462 H 1 0.0000 39 H8 3.1920 -2.2982 2.9378 H 1 0.0000 40 H9 2.5858 -2.6891 0.5468 H 1 0.0000 41 H10 1.3289 -3.3998 2.9791 H 1 0.0000 42 H11 1.7304 -4.4188 1.5759 H 1 0.0000 43 H12 -0.8522 -3.7839 2.1797 H 1 0.0000 44 H13 -0.3095 -3.9540 0.4927 H 1 0.0000 45 H14 -0.5963 -1.3998 2.1424 H 1 0.0000 46 H15 -1.1848 -1.7236 0.4944 H 1 0.0000 47 H16 1.1618 -0.4215 0.8984 H 1 0.0000 48 H17 0.9776 -1.5732 -0.4474 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_49 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 138.676585 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0731 5.1426 -0.4970 C.ar 1 0.0000 12 C12 3.8946 5.7698 -0.0797 C.ar 1 0.0000 13 C13 3.9435 6.8167 0.8447 C.ar 1 0.0000 14 C14 5.1809 7.2309 1.3518 C.ar 1 0.0000 15 C15 6.3620 6.6105 0.9431 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.6695 3.3786 1.0879 C.ar 1 0.0000 19 C19 4.6007 2.6440 1.6107 C.ar 1 0.0000 20 C20 4.3294 1.3587 1.1340 C.ar 1 0.0000 21 C21 5.1351 0.8137 0.1284 C.ar 1 0.0000 22 C22 6.2051 1.5382 -0.4000 C.ar 1 0.0000 23 O1 3.2872 0.6365 1.6413 O.3 1 0.0000 24 C23 3.1707 1.0576 2.9900 C.3 1 0.0000 25 C24 3.8765 0.0614 3.8946 C.3 1 0.0000 26 N1 5.1314 0.6384 4.3692 N.4 1 0.0000 27 C25 5.4054 0.1489 5.7188 C.3 1 0.0000 28 C26 6.8442 -0.3471 5.6689 C.3 1 0.0000 29 C27 7.0076 -0.7880 4.2206 C.3 1 0.0000 30 C28 6.2083 0.2599 3.4601 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1172 1.1135 3.2632 H 1 0.0000 37 H6 3.6289 2.0405 3.1045 H 1 0.0000 38 H7 4.0856 -0.8524 3.3362 H 1 0.0000 39 H8 3.2385 -0.1720 4.7466 H 1 0.0000 40 H9 5.0508 1.6556 4.3905 H 1 0.0000 41 H10 4.7277 -0.6640 5.9768 H 1 0.0000 42 H11 5.3026 0.9538 6.4465 H 1 0.0000 43 H12 6.9932 -1.1841 6.3522 H 1 0.0000 44 H13 7.5427 0.4521 5.9162 H 1 0.0000 45 H14 6.5970 -1.7850 4.0647 H 1 0.0000 46 H15 8.0553 -0.7749 3.9232 H 1 0.0000 47 H16 5.8031 -0.1609 2.5391 H 1 0.0000 48 H17 6.8317 1.1220 3.2229 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_1_50 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 140.028216 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0903 4.8791 -0.0671 C.ar 1 0.0000 12 C12 3.9090 5.5026 0.3476 C.ar 1 0.0000 13 C13 3.9388 6.8092 0.8426 C.ar 1 0.0000 14 C14 5.1606 7.4880 0.9227 C.ar 1 0.0000 15 C15 6.3447 6.8740 0.5131 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9410 1.7546 -0.6469 C.ar 1 0.0000 19 C19 4.8545 1.0356 -0.1393 C.ar 1 0.0000 20 C20 4.3038 1.3726 1.1002 C.ar 1 0.0000 21 C21 4.8498 2.4344 1.8294 C.ar 1 0.0000 22 C22 5.9342 3.1592 1.3318 C.ar 1 0.0000 23 O1 3.2422 0.6741 1.6004 O.3 1 0.0000 24 C23 3.6062 -0.6899 1.4708 C.3 1 0.0000 25 C24 4.5172 -1.0828 2.6217 C.3 1 0.0000 26 N1 5.8721 -0.6077 2.3546 N.4 1 0.0000 27 C25 6.5951 -0.4813 3.6185 C.3 1 0.0000 28 C26 7.9106 -1.2135 3.3899 C.3 1 0.0000 29 C27 7.5394 -2.2800 2.3685 C.3 1 0.0000 30 C28 6.5475 -1.5535 1.4721 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.1294 -0.8379 0.5264 H 1 0.0000 37 H6 2.7085 -1.3088 1.4903 H 1 0.0000 38 H7 4.5270 -2.1691 2.7234 H 1 0.0000 39 H8 4.1505 -0.6353 3.5452 H 1 0.0000 40 H9 5.8284 0.3049 1.8997 H 1 0.0000 41 H10 6.0338 -0.9444 4.4292 H 1 0.0000 42 H11 6.7760 0.5675 3.8531 H 1 0.0000 43 H12 8.2722 -1.6655 4.3143 H 1 0.0000 44 H13 8.6701 -0.5395 2.9941 H 1 0.0000 45 H14 7.0767 -3.1409 2.8499 H 1 0.0000 46 H15 8.4136 -2.6039 1.8053 H 1 0.0000 47 H16 5.8323 -2.2563 1.0431 H 1 0.0000 48 H17 7.0666 -1.0278 0.6706 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_1 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 95.989740 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1735 5.5511 -0.8116 C.ar 1 0.0000 12 C12 3.9977 6.1804 -0.3899 C.ar 1 0.0000 13 C13 3.9485 6.8224 0.8504 C.ar 1 0.0000 14 C14 5.0845 6.8284 1.6687 C.ar 1 0.0000 15 C15 6.2616 6.2020 1.2578 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8531 3.2363 1.2713 C.ar 1 0.0000 19 C19 4.7847 2.4993 1.7915 C.ar 1 0.0000 20 C20 4.3311 1.3542 1.1312 C.ar 1 0.0000 21 C21 4.9539 0.9523 -0.0553 C.ar 1 0.0000 22 C22 6.0218 1.6803 -0.5831 C.ar 1 0.0000 23 O1 3.2884 0.6303 1.6351 O.3 1 0.0000 24 C23 2.2459 1.5719 1.8258 C.3 1 0.0000 25 C24 1.6733 1.9741 0.4771 C.3 1 0.0000 26 N1 0.3820 2.6280 0.6714 N.4 1 0.0000 27 C25 -0.2816 2.7756 -0.6225 C.3 1 0.0000 28 C26 -0.2535 4.2706 -0.9076 C.3 1 0.0000 29 C27 -0.2784 4.8866 0.4845 C.3 1 0.0000 30 C28 0.5933 3.9337 1.2888 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.6407 2.4534 2.3305 H 1 0.0000 37 H6 1.4599 1.1251 2.4357 H 1 0.0000 38 H7 1.5405 1.0851 -0.1414 H 1 0.0000 39 H8 2.3582 2.6618 -0.0185 H 1 0.0000 40 H9 -0.1995 2.0567 1.2843 H 1 0.0000 41 H10 -1.3079 2.4134 -0.5691 H 1 0.0000 42 H11 0.2595 2.2268 -1.3942 H 1 0.0000 43 H12 -1.1256 4.5748 -1.4856 H 1 0.0000 44 H13 0.6529 4.5501 -1.4442 H 1 0.0000 45 H14 -1.2915 4.9220 0.8810 H 1 0.0000 46 H15 0.1438 5.8926 0.4753 H 1 0.0000 47 H16 0.2834 3.9197 2.3342 H 1 0.0000 48 H17 1.6419 4.2242 1.2234 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_2 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 100.364424 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0774 4.9209 -0.1635 C.ar 1 0.0000 12 C12 3.8966 5.5453 0.2516 C.ar 1 0.0000 13 C13 3.9397 6.8108 0.8427 C.ar 1 0.0000 14 C14 5.1741 7.4475 1.0187 C.ar 1 0.0000 15 C15 6.3576 6.8322 0.6095 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2857 2.7380 1.4724 C.ar 1 0.0000 19 C19 5.2161 1.9977 1.9853 C.ar 1 0.0000 20 C20 4.3319 1.3460 1.1213 C.ar 1 0.0000 21 C21 4.5250 1.4418 -0.2610 C.ar 1 0.0000 22 C22 5.5899 2.1777 -0.7837 C.ar 1 0.0000 23 O1 3.2859 0.6211 1.6168 O.3 1 0.0000 24 C23 2.1401 1.1304 0.9552 C.3 1 0.0000 25 C24 0.8871 0.6276 1.6523 C.3 1 0.0000 26 N1 0.4836 -0.6487 1.0684 N.4 1 0.0000 27 C25 -0.8872 -0.9515 1.4753 C.3 1 0.0000 28 C26 -0.7594 -2.1253 2.4358 C.3 1 0.0000 29 C27 0.4867 -2.8438 1.9367 C.3 1 0.0000 30 C28 1.3943 -1.6944 1.5244 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1395 0.7932 -0.0811 H 1 0.0000 37 H6 2.1591 2.2204 0.9830 H 1 0.0000 38 H7 0.0837 1.3549 1.5255 H 1 0.0000 39 H8 1.0907 0.4934 2.7144 H 1 0.0000 40 H9 0.5264 -0.5859 0.0514 H 1 0.0000 41 H10 -1.4907 -1.2260 0.6105 H 1 0.0000 42 H11 -1.3358 -0.0924 1.9755 H 1 0.0000 43 H12 -1.6335 -2.7735 2.3795 H 1 0.0000 44 H13 -0.6292 -1.7802 3.4612 H 1 0.0000 45 H14 0.2572 -3.4869 1.0891 H 1 0.0000 46 H15 0.9410 -3.4377 2.7313 H 1 0.0000 47 H16 2.0612 -2.0021 0.7185 H 1 0.0000 48 H17 1.9839 -1.3469 2.3728 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_3 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 102.552584 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.2615 6.2018 1.2578 C.ar 1 0.0000 12 C12 5.0772 6.8087 1.6884 C.ar 1 0.0000 13 C13 3.9400 6.7881 0.8764 C.ar 1 0.0000 14 C14 3.9962 6.1577 -0.3723 C.ar 1 0.0000 15 C15 5.1734 5.5509 -0.8115 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1018 1.6116 -0.5122 C.ar 1 0.0000 19 C19 5.0154 0.8908 -0.0070 C.ar 1 0.0000 20 C20 4.3050 1.3689 1.0974 C.ar 1 0.0000 21 C21 4.6909 2.5741 1.6941 C.ar 1 0.0000 22 C22 5.7736 3.3020 1.1974 C.ar 1 0.0000 23 O1 3.2427 0.6693 1.5946 O.3 1 0.0000 24 C23 3.1199 1.0958 2.9410 C.3 1 0.0000 25 C24 2.0894 0.2357 3.6530 C.3 1 0.0000 26 N1 2.0990 0.5451 5.0803 N.4 1 0.0000 27 C25 1.3263 -0.4677 5.7968 C.3 1 0.0000 28 C26 0.0741 0.2577 6.2687 C.3 1 0.0000 29 C27 0.5546 1.6911 6.4492 C.3 1 0.0000 30 C28 1.5217 1.8695 5.2882 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.8020 2.1379 2.9642 H 1 0.0000 37 H6 4.0836 0.9982 3.4422 H 1 0.0000 38 H7 2.3326 -0.8180 3.5084 H 1 0.0000 39 H8 1.1002 0.4392 3.2436 H 1 0.0000 40 H9 3.0596 0.5398 5.4227 H 1 0.0000 41 H10 1.8922 -0.8503 6.6458 H 1 0.0000 42 H11 1.0657 -1.2913 5.1311 H 1 0.0000 43 H12 -0.2857 -0.1557 7.2105 H 1 0.0000 44 H13 -0.7171 0.2002 5.5215 H 1 0.0000 45 H14 1.0599 1.8194 7.4048 H 1 0.0000 46 H15 -0.2765 2.3945 6.3800 H 1 0.0000 47 H16 2.2978 2.5919 5.5427 H 1 0.0000 48 H17 0.9927 2.2024 4.3951 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_4 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 103.829002 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0959 5.2774 -0.6296 C.ar 1 0.0000 12 C12 3.9184 5.9056 -0.2108 C.ar 1 0.0000 13 C13 3.9453 6.8190 0.8464 C.ar 1 0.0000 14 C14 5.1595 7.0984 1.4849 C.ar 1 0.0000 15 C15 6.3392 6.4757 1.0757 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8397 3.2481 1.2599 C.ar 1 0.0000 19 C19 4.7713 2.5112 1.7803 C.ar 1 0.0000 20 C20 4.3310 1.3545 1.1315 C.ar 1 0.0000 21 C21 4.9672 0.9407 -0.0439 C.ar 1 0.0000 22 C22 6.0352 1.6685 -0.5717 C.ar 1 0.0000 23 O1 3.2883 0.6307 1.6356 O.3 1 0.0000 24 C23 3.7996 -0.6808 1.8047 C.3 1 0.0000 25 C24 4.6302 -0.7408 3.0757 C.3 1 0.0000 26 N1 3.7730 -0.4861 4.2303 N.4 1 0.0000 27 C25 4.6079 -0.1906 5.3930 C.3 1 0.0000 28 C26 4.4467 -1.3973 6.3066 C.3 1 0.0000 29 C27 3.0422 -1.8881 5.9832 C.3 1 0.0000 30 C28 2.9449 -1.6617 4.4819 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.4239 -0.9401 0.9500 H 1 0.0000 37 H6 2.9716 -1.3867 1.8780 H 1 0.0000 38 H7 5.4156 0.0154 3.0330 H 1 0.0000 39 H8 5.0818 -1.7281 3.1689 H 1 0.0000 40 H9 3.1707 0.3138 4.0367 H 1 0.0000 41 H10 4.2643 0.7165 5.8895 H 1 0.0000 42 H11 5.6500 -0.0708 5.0944 H 1 0.0000 43 H12 4.5285 -1.1084 7.3541 H 1 0.0000 44 H13 5.1907 -2.1611 6.0818 H 1 0.0000 45 H14 2.2905 -1.3098 6.5175 H 1 0.0000 46 H15 2.9304 -2.9451 6.2293 H 1 0.0000 47 H16 1.9116 -1.4744 4.1881 H 1 0.0000 48 H17 3.3280 -2.5248 3.9374 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_5 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 104.869034 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0866 5.2307 -0.5876 C.ar 1 0.0000 12 C12 3.9087 5.8585 -0.1693 C.ar 1 0.0000 13 C13 3.9447 6.8183 0.8458 C.ar 1 0.0000 14 C14 5.1684 7.1444 1.4427 C.ar 1 0.0000 15 C15 6.3485 6.5225 1.0337 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7338 3.3337 1.1591 C.ar 1 0.0000 19 C19 4.6652 2.5981 1.6810 C.ar 1 0.0000 20 C20 4.3301 1.3570 1.1331 C.ar 1 0.0000 21 C21 5.0717 0.8573 0.0572 C.ar 1 0.0000 22 C22 6.1409 1.5831 -0.4711 C.ar 1 0.0000 23 O1 3.2878 0.6341 1.6393 O.3 1 0.0000 24 C23 2.2163 1.5569 1.7416 C.3 1 0.0000 25 C24 0.9201 0.8031 1.9871 C.3 1 0.0000 26 N1 -0.1534 1.7554 2.2583 N.4 1 0.0000 27 C25 -1.3172 1.0347 2.7706 C.3 1 0.0000 28 C26 -2.3502 1.1179 1.6557 C.3 1 0.0000 29 C27 -2.0118 2.4352 0.9712 C.3 1 0.0000 30 C28 -0.4916 2.4610 1.0260 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1366 2.1248 0.8149 H 1 0.0000 37 H6 2.4027 2.2393 2.5715 H 1 0.0000 38 H7 1.0420 0.1397 2.8448 H 1 0.0000 39 H8 0.6693 0.2138 1.1054 H 1 0.0000 40 H9 0.1588 2.4297 2.9567 H 1 0.0000 41 H10 -1.6912 1.5086 3.6778 H 1 0.0000 42 H11 -1.0611 -0.0044 2.9807 H 1 0.0000 43 H12 -3.3617 1.1360 2.0605 H 1 0.0000 44 H13 -2.2505 0.2803 0.9659 H 1 0.0000 45 H14 -2.4389 3.2794 1.5095 H 1 0.0000 46 H15 -2.3681 2.4435 -0.0599 H 1 0.0000 47 H16 -0.1261 3.4879 1.0580 H 1 0.0000 48 H17 -0.0671 1.9498 0.1619 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_6 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 106.200559 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3357 6.4596 1.0893 C.ar 1 0.0000 12 C12 5.1529 7.0675 1.5226 C.ar 1 0.0000 13 C13 3.9429 6.7912 0.8802 C.ar 1 0.0000 14 C14 3.9245 5.9033 -0.2021 C.ar 1 0.0000 15 C15 5.0993 5.2932 -0.6430 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1671 1.5626 -0.4447 C.ar 1 0.0000 19 C19 5.0808 0.8409 0.0596 C.ar 1 0.0000 20 C20 4.3056 1.3673 1.0964 C.ar 1 0.0000 21 C21 4.6265 2.6217 1.6264 C.ar 1 0.0000 22 C22 5.7084 3.3509 1.1300 C.ar 1 0.0000 23 O1 3.2432 0.6671 1.5924 O.3 1 0.0000 24 C23 2.1258 1.5217 1.4167 C.3 1 0.0000 25 C24 0.8448 0.7220 1.5847 C.3 1 0.0000 26 N1 0.5859 -0.0441 0.3685 N.4 1 0.0000 27 C25 -0.8264 -0.4183 0.3277 C.3 1 0.0000 28 C26 -0.8383 -1.9240 0.5504 C.3 1 0.0000 29 C27 0.4956 -2.3683 -0.0339 C.3 1 0.0000 30 C28 1.4300 -1.2350 0.3626 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1546 1.9563 0.4178 H 1 0.0000 37 H6 2.1573 2.3183 2.1610 H 1 0.0000 38 H7 0.0124 1.4029 1.7688 H 1 0.0000 39 H8 0.9494 0.0403 2.4284 H 1 0.0000 40 H9 0.8059 0.5277 -0.4467 H 1 0.0000 41 H10 -1.2600 -0.1691 -0.6405 H 1 0.0000 42 H11 -1.3797 0.0915 1.1174 H 1 0.0000 43 H12 -1.6706 -2.3905 0.0242 H 1 0.0000 44 H13 -0.9007 -2.1626 1.6118 H 1 0.0000 45 H14 0.4371 -2.4690 -1.1162 H 1 0.0000 46 H15 0.8185 -3.3148 0.4024 H 1 0.0000 47 H16 2.2369 -1.1310 -0.3634 H 1 0.0000 48 H17 1.8507 -1.4123 1.3524 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_7 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 106.585120 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0895 5.2461 -0.6018 C.ar 1 0.0000 12 C12 3.9118 5.8740 -0.1834 C.ar 1 0.0000 13 C13 3.9449 6.8185 0.8460 C.ar 1 0.0000 14 C14 5.1656 7.1293 1.4570 C.ar 1 0.0000 15 C15 6.3456 6.5071 1.0479 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7864 3.2929 1.2116 C.ar 1 0.0000 19 C19 4.7179 2.5567 1.7328 C.ar 1 0.0000 20 C20 4.3305 1.3557 1.1323 C.ar 1 0.0000 21 C21 5.0198 0.8970 0.0046 C.ar 1 0.0000 22 C22 6.0884 1.6238 -0.5235 C.ar 1 0.0000 23 O1 3.2881 0.6324 1.6375 O.3 1 0.0000 24 C23 2.3882 1.5977 2.1555 C.3 1 0.0000 25 C24 1.1044 0.9114 2.5907 C.3 1 0.0000 26 N1 1.2776 0.3590 3.9315 N.4 1 0.0000 27 C25 0.2273 -0.6253 4.1853 C.3 1 0.0000 28 C26 -0.6714 0.0227 5.2291 C.3 1 0.0000 29 C27 0.2882 0.9186 6.0004 C.3 1 0.0000 30 C28 1.2102 1.4411 4.9088 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1632 2.3346 1.3849 H 1 0.0000 37 H6 2.8431 2.0951 3.0128 H 1 0.0000 38 H7 0.8684 0.1055 1.8940 H 1 0.0000 39 H8 0.2895 1.6348 2.5981 H 1 0.0000 40 H9 2.1879 -0.0963 3.9966 H 1 0.0000 41 H10 0.6557 -1.5512 4.5680 H 1 0.0000 42 H11 -0.3315 -0.8319 3.2718 H 1 0.0000 43 H12 -1.1163 -0.7276 5.8820 H 1 0.0000 44 H13 -1.4609 0.6074 4.7577 H 1 0.0000 45 H14 0.8432 0.3513 6.7454 H 1 0.0000 46 H15 -0.2454 1.7354 6.4885 H 1 0.0000 47 H16 2.1998 1.6567 5.3130 H 1 0.0000 48 H17 0.7972 2.3425 4.4558 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_8 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 107.523574 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1030 5.3095 -0.6563 C.ar 1 0.0000 12 C12 3.9258 5.9378 -0.2372 C.ar 1 0.0000 13 C13 3.9457 6.8195 0.8469 C.ar 1 0.0000 14 C14 5.1527 7.0668 1.5117 C.ar 1 0.0000 15 C15 6.3321 6.4436 1.1024 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8263 3.2597 1.2483 C.ar 1 0.0000 19 C19 4.7579 2.5230 1.7688 C.ar 1 0.0000 20 C20 4.3309 1.3548 1.1317 C.ar 1 0.0000 21 C21 4.9804 0.9294 -0.0321 C.ar 1 0.0000 22 C22 6.0485 1.6570 -0.5601 C.ar 1 0.0000 23 O1 3.2883 0.6311 1.6361 O.3 1 0.0000 24 C23 2.4335 0.3982 0.5293 C.3 1 0.0000 25 C24 1.4723 1.5651 0.3770 C.3 1 0.0000 26 N1 0.4295 1.4733 1.3954 N.4 1 0.0000 27 C25 -0.7394 2.2329 0.9562 C.3 1 0.0000 28 C26 -0.7912 3.4401 1.8819 C.3 1 0.0000 29 C27 -0.1665 2.9148 3.1671 C.3 1 0.0000 30 C28 0.9405 2.0054 2.6549 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.8685 -0.5190 0.6937 H 1 0.0000 37 H6 3.0318 0.2994 -0.3772 H 1 0.0000 38 H7 1.0160 1.5336 -0.6135 H 1 0.0000 39 H8 2.0157 2.5021 0.4966 H 1 0.0000 40 H9 0.1664 0.4966 1.5254 H 1 0.0000 41 H10 -1.6440 1.6333 1.0549 H 1 0.0000 42 H11 -0.6223 2.5485 -0.0812 H 1 0.0000 43 H12 -1.8191 3.7606 2.0492 H 1 0.0000 44 H13 -0.2139 4.2703 1.4757 H 1 0.0000 45 H14 -0.8913 2.3574 3.7578 H 1 0.0000 46 H15 0.2407 3.7304 3.7665 H 1 0.0000 47 H16 1.1333 1.1991 3.3632 H 1 0.0000 48 H17 1.8570 2.5717 2.4889 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_9 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 109.325850 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3537 6.5524 1.0045 C.ar 1 0.0000 12 C12 5.1716 7.1610 1.4389 C.ar 1 0.0000 13 C13 3.9442 6.7927 0.8814 C.ar 1 0.0000 14 C14 3.9074 5.8120 -0.1170 C.ar 1 0.0000 15 C15 5.0812 5.2003 -0.5582 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1281 1.5912 -0.4860 C.ar 1 0.0000 19 C19 5.0417 0.8701 0.0189 C.ar 1 0.0000 20 C20 4.3052 1.3683 1.0970 C.ar 1 0.0000 21 C21 4.6649 2.5939 1.6678 C.ar 1 0.0000 22 C22 5.7474 3.3224 1.1712 C.ar 1 0.0000 23 O1 3.2429 0.6684 1.5937 O.3 1 0.0000 24 C23 2.2429 1.6432 1.8379 C.3 1 0.0000 25 C24 0.9231 0.9515 2.1357 C.3 1 0.0000 26 N1 0.8929 0.5424 3.5373 N.4 1 0.0000 27 C25 -0.1755 -0.4362 3.7295 C.3 1 0.0000 28 C26 -1.2293 0.2923 4.5515 C.3 1 0.0000 29 C27 -0.4073 1.2848 5.3623 C.3 1 0.0000 30 C28 0.6671 1.7162 4.3752 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1308 2.2766 0.9583 H 1 0.0000 37 H6 2.5333 2.2554 2.6924 H 1 0.0000 38 H7 0.8217 0.0716 1.4986 H 1 0.0000 39 H8 0.1000 1.6383 1.9396 H 1 0.0000 40 H9 1.7862 0.1183 3.7869 H 1 0.0000 41 H10 0.1968 -1.3079 4.2670 H 1 0.0000 42 H11 -0.5856 -0.7480 2.7682 H 1 0.0000 43 H12 -1.7630 -0.3985 5.2037 H 1 0.0000 44 H13 -1.9420 0.8068 3.9074 H 1 0.0000 45 H14 0.0314 0.8097 6.2379 H 1 0.0000 46 H15 -1.0165 2.1338 5.6761 H 1 0.0000 47 H16 1.5809 1.9956 4.9004 H 1 0.0000 48 H17 0.3210 2.5566 3.7735 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_10 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 109.540482 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0820 4.9033 -0.1252 C.ar 1 0.0000 12 C12 3.9010 5.5273 0.2896 C.ar 1 0.0000 13 C13 3.9393 6.8102 0.8426 C.ar 1 0.0000 14 C14 5.1692 7.4646 0.9806 C.ar 1 0.0000 15 C15 6.3530 6.8498 0.5713 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0417 3.0476 1.3996 C.ar 1 0.0000 19 C19 4.9732 2.3088 1.9168 C.ar 1 0.0000 20 C20 4.3320 1.3502 1.1275 C.ar 1 0.0000 21 C21 4.7673 1.1371 -0.1849 C.ar 1 0.0000 22 C22 5.8335 1.8687 -0.7111 C.ar 1 0.0000 23 O1 3.2882 0.6254 1.6278 O.3 1 0.0000 24 C23 3.7777 -0.7013 1.7292 C.3 1 0.0000 25 C24 4.8809 -0.7560 2.7726 C.3 1 0.0000 26 N1 5.0887 -2.1401 3.1897 N.4 1 0.0000 27 C25 5.9726 -2.1639 4.3534 C.3 1 0.0000 28 C26 7.2755 -2.7623 3.8422 C.3 1 0.0000 29 C27 6.8146 -3.6800 2.7182 C.3 1 0.0000 30 C28 5.6782 -2.8908 2.0853 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.1741 -1.0167 0.7643 H 1 0.0000 37 H6 2.9654 -1.3666 2.0238 H 1 0.0000 38 H7 4.5938 -0.1556 3.6373 H 1 0.0000 39 H8 5.8036 -0.3620 2.3475 H 1 0.0000 40 H9 4.1926 -2.5580 3.4395 H 1 0.0000 41 H10 5.5484 -2.7836 5.1430 H 1 0.0000 42 H11 6.1354 -1.1535 4.7303 H 1 0.0000 43 H12 7.7805 -3.3267 4.6257 H 1 0.0000 44 H13 7.9424 -1.9865 3.4669 H 1 0.0000 45 H14 6.4617 -4.6331 3.1081 H 1 0.0000 46 H15 7.6182 -3.8555 2.0014 H 1 0.0000 47 H16 4.9436 -3.5640 1.6422 H 1 0.0000 48 H17 6.0597 -2.2136 1.3210 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_11 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 110.647994 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0813 5.2005 -0.5583 C.ar 1 0.0000 12 C12 3.9032 5.8281 -0.1404 C.ar 1 0.0000 13 C13 3.9443 6.8178 0.8454 C.ar 1 0.0000 14 C14 5.1733 7.1741 1.4133 C.ar 1 0.0000 15 C15 6.3538 6.5526 1.0044 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8870 1.8094 -0.6824 C.ar 1 0.0000 19 C19 4.8005 1.0910 -0.1739 C.ar 1 0.0000 20 C20 4.3036 1.3737 1.1012 C.ar 1 0.0000 21 C21 4.9033 2.3806 1.8654 C.ar 1 0.0000 22 C22 5.9881 3.1045 1.3672 C.ar 1 0.0000 23 O1 3.2423 0.6755 1.6026 O.3 1 0.0000 24 C23 3.1927 -0.5169 0.8373 C.3 1 0.0000 25 C24 4.2603 -1.4796 1.3294 C.3 1 0.0000 26 N1 3.8379 -2.0689 2.5972 N.4 1 0.0000 27 C25 4.9879 -2.7018 3.2399 C.3 1 0.0000 28 C26 4.7112 -4.1960 3.1519 C.3 1 0.0000 29 C27 3.1904 -4.2656 3.1692 C.3 1 0.0000 30 C28 2.7894 -3.0523 2.3435 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.3706 -0.2825 -0.2120 H 1 0.0000 37 H6 2.2102 -0.9774 0.9457 H 1 0.0000 38 H7 5.1976 -0.9401 1.4745 H 1 0.0000 39 H8 4.4063 -2.2688 0.5924 H 1 0.0000 40 H9 3.4722 -1.3377 3.2068 H 1 0.0000 41 H10 5.0664 -2.3857 4.2798 H 1 0.0000 42 H11 5.9079 -2.4494 2.7113 H 1 0.0000 43 H12 5.1366 -4.7234 4.0052 H 1 0.0000 44 H13 5.1127 -4.6152 2.2295 H 1 0.0000 45 H14 2.8048 -4.1947 4.1847 H 1 0.0000 46 H15 2.8353 -5.1890 2.7091 H 1 0.0000 47 H16 1.8194 -2.6723 2.6656 H 1 0.0000 48 H17 2.7483 -3.3051 1.2839 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_12 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 111.177734 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3688 6.7270 0.7930 C.ar 1 0.0000 12 C12 5.1882 7.3372 1.2291 C.ar 1 0.0000 13 C13 3.9468 6.7965 0.8833 C.ar 1 0.0000 14 C14 3.8942 5.6408 0.0948 C.ar 1 0.0000 15 C15 5.0662 5.0257 -0.3466 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8531 3.2363 1.2713 C.ar 1 0.0000 19 C19 4.7847 2.4993 1.7915 C.ar 1 0.0000 20 C20 4.3311 1.3542 1.1312 C.ar 1 0.0000 21 C21 4.9539 0.9523 -0.0553 C.ar 1 0.0000 22 C22 6.0218 1.6803 -0.5831 C.ar 1 0.0000 23 O1 3.2884 0.6303 1.6351 O.3 1 0.0000 24 C23 3.5821 0.4737 3.0132 C.3 1 0.0000 25 C24 2.7335 -0.6481 3.5878 C.3 1 0.0000 26 N1 3.3463 -1.9348 3.2688 N.4 1 0.0000 27 C25 2.3655 -2.9987 3.4750 C.3 1 0.0000 28 C26 2.8609 -3.7548 4.6997 C.3 1 0.0000 29 C27 4.3703 -3.5675 4.6320 C.3 1 0.0000 30 C28 4.5089 -2.1388 4.1277 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.3614 1.4023 3.5392 H 1 0.0000 37 H6 4.6380 0.2293 3.1340 H 1 0.0000 38 H7 1.7328 -0.6056 3.1550 H 1 0.0000 39 H8 2.6660 -0.5358 4.6696 H 1 0.0000 40 H9 3.6446 -1.9368 2.2936 H 1 0.0000 41 H10 2.3265 -3.6560 2.6068 H 1 0.0000 42 H11 1.3767 -2.5764 3.6577 H 1 0.0000 43 H12 2.5947 -4.8098 4.6419 H 1 0.0000 44 H13 2.4531 -3.3274 5.6154 H 1 0.0000 45 H14 4.8239 -4.2744 3.9397 H 1 0.0000 46 H15 4.8237 -3.6820 5.6178 H 1 0.0000 47 H16 5.4322 -2.0201 3.5599 H 1 0.0000 48 H17 4.4997 -1.4348 4.9599 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_13 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 112.741243 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1196 5.3757 -0.7064 C.ar 1 0.0000 12 C12 3.9427 6.0044 -0.2867 C.ar 1 0.0000 13 C13 3.9465 6.8204 0.8478 C.ar 1 0.0000 14 C14 5.1368 7.0016 1.5623 C.ar 1 0.0000 15 C15 6.3155 6.3774 1.1526 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2055 1.5364 -0.4012 C.ar 1 0.0000 19 C19 5.1193 0.8143 0.1026 C.ar 1 0.0000 20 C20 4.3061 1.3663 1.0959 C.ar 1 0.0000 21 C21 4.5887 2.6470 1.5830 C.ar 1 0.0000 22 C22 5.6701 3.3770 1.0866 C.ar 1 0.0000 23 O1 3.2436 0.6656 1.5912 O.3 1 0.0000 24 C23 3.3983 0.7108 2.9997 C.3 1 0.0000 25 C24 3.9840 -0.6036 3.4875 C.3 1 0.0000 26 N1 5.3914 -0.4133 3.8280 N.4 1 0.0000 27 C25 6.0318 -1.7191 3.9725 C.3 1 0.0000 28 C26 6.3188 -1.8509 5.4616 C.3 1 0.0000 29 C27 6.5183 -0.4072 5.9022 C.3 1 0.0000 30 C28 5.4859 0.3424 5.0733 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.4269 0.8714 3.4667 H 1 0.0000 37 H6 4.0693 1.5285 3.2653 H 1 0.0000 38 H7 3.8995 -1.3541 2.6999 H 1 0.0000 39 H8 3.4389 -0.9399 4.3691 H 1 0.0000 40 H9 5.8539 0.1074 3.0831 H 1 0.0000 41 H10 6.9568 -1.7569 3.3977 H 1 0.0000 42 H11 5.3619 -2.5123 3.6384 H 1 0.0000 43 H12 7.2182 -2.4408 5.6357 H 1 0.0000 44 H13 5.4785 -2.3079 5.9836 H 1 0.0000 45 H14 7.5266 -0.0634 5.6788 H 1 0.0000 46 H15 6.3234 -0.2930 6.9696 H 1 0.0000 47 H16 5.8170 1.3632 4.8797 H 1 0.0000 48 H17 4.5234 0.3621 5.5845 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_14 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 116.369023 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3688 6.7150 0.8104 C.ar 1 0.0000 12 C12 5.1881 7.3251 1.2464 C.ar 1 0.0000 13 C13 3.9466 6.7961 0.8832 C.ar 1 0.0000 14 C14 3.8940 5.6525 0.0774 C.ar 1 0.0000 15 C15 5.0662 5.0377 -0.3641 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9545 1.7414 -0.6372 C.ar 1 0.0000 19 C19 4.8680 1.0223 -0.1298 C.ar 1 0.0000 20 C20 4.3039 1.3723 1.0999 C.ar 1 0.0000 21 C21 4.8365 2.4473 1.8197 C.ar 1 0.0000 22 C22 5.9207 3.1724 1.3221 C.ar 1 0.0000 23 O1 3.2422 0.6737 1.5999 O.3 1 0.0000 24 C23 2.4996 0.2699 0.4618 C.3 1 0.0000 25 C24 1.7231 1.4565 -0.0837 C.3 1 0.0000 26 N1 0.3118 1.3173 0.2653 N.4 1 0.0000 27 C25 -0.4604 2.3394 -0.4384 C.3 1 0.0000 28 C26 -0.9144 3.3034 0.6485 C.3 1 0.0000 29 C27 -1.0225 2.4103 1.8769 C.3 1 0.0000 30 C28 0.1578 1.4649 1.7093 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.8045 -0.5207 0.7437 H 1 0.0000 37 H6 3.1816 -0.1014 -0.3039 H 1 0.0000 38 H7 1.8268 1.4910 -1.1694 H 1 0.0000 39 H8 2.1152 2.3773 0.3476 H 1 0.0000 40 H9 -0.0182 0.3940 -0.0152 H 1 0.0000 41 H10 -1.3188 1.8925 -0.9393 H 1 0.0000 42 H11 0.1633 2.8524 -1.1714 H 1 0.0000 43 H12 -1.8788 3.7460 0.4007 H 1 0.0000 44 H13 -0.1809 4.0946 0.8019 H 1 0.0000 45 H14 -1.9646 1.8652 1.8853 H 1 0.0000 46 H15 -0.9316 2.9936 2.7944 H 1 0.0000 47 H16 -0.0533 0.5014 2.1742 H 1 0.0000 48 H17 1.0584 1.8927 2.1498 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_15 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 116.441419 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3392 6.4755 1.0758 C.ar 1 0.0000 12 C12 5.1565 7.0835 1.5093 C.ar 1 0.0000 13 C13 3.9432 6.7914 0.8804 C.ar 1 0.0000 14 C14 3.9212 5.8876 -0.1885 C.ar 1 0.0000 15 C15 5.0958 5.2772 -0.6295 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7338 3.3337 1.1591 C.ar 1 0.0000 19 C19 4.6652 2.5981 1.6810 C.ar 1 0.0000 20 C20 4.3301 1.3570 1.1331 C.ar 1 0.0000 21 C21 5.0717 0.8573 0.0572 C.ar 1 0.0000 22 C22 6.1409 1.5831 -0.4711 C.ar 1 0.0000 23 O1 3.2878 0.6341 1.6393 O.3 1 0.0000 24 C23 3.6503 0.3574 2.9816 C.3 1 0.0000 25 C24 4.5806 -0.8434 3.0179 C.3 1 0.0000 26 N1 5.9569 -0.3998 2.8131 N.4 1 0.0000 27 C25 6.6867 -1.4248 2.0694 C.3 1 0.0000 28 C26 7.6688 -2.0112 3.0736 C.3 1 0.0000 29 C27 7.9436 -0.8417 4.0089 C.3 1 0.0000 30 C28 6.5840 -0.1665 4.1104 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.7541 0.1405 3.5624 H 1 0.0000 37 H6 4.1584 1.2238 3.4066 H 1 0.0000 38 H7 4.3033 -1.5425 2.2274 H 1 0.0000 39 H8 4.4983 -1.3383 3.9852 H 1 0.0000 40 H9 5.9581 0.4686 2.2783 H 1 0.0000 41 H10 7.2168 -0.9811 1.2270 H 1 0.0000 42 H11 6.0030 -2.1931 1.7065 H 1 0.0000 43 H12 8.5828 -2.3405 2.5801 H 1 0.0000 44 H13 7.2255 -2.8485 3.6121 H 1 0.0000 45 H14 8.6869 -0.1672 3.5876 H 1 0.0000 46 H15 8.2823 -1.1920 4.9850 H 1 0.0000 47 H16 6.6990 0.9019 4.2956 H 1 0.0000 48 H17 5.9918 -0.6132 4.9091 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_16 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 117.073738 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0663 5.0259 -0.3467 C.ar 1 0.0000 12 C12 3.8867 5.6519 0.0694 C.ar 1 0.0000 13 C13 3.9416 6.8140 0.8435 C.ar 1 0.0000 14 C14 5.1865 7.3452 1.2015 C.ar 1 0.0000 15 C15 6.3688 6.7272 0.7928 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9205 3.1737 1.3239 C.ar 1 0.0000 19 C19 4.8521 2.4359 1.8431 C.ar 1 0.0000 20 C20 4.3315 1.3527 1.1300 C.ar 1 0.0000 21 C21 4.8873 1.0135 -0.1083 C.ar 1 0.0000 22 C22 5.9545 1.7428 -0.6356 C.ar 1 0.0000 23 O1 3.2885 0.6284 1.6326 O.3 1 0.0000 24 C23 2.4350 0.3962 0.5246 C.3 1 0.0000 25 C24 1.7763 1.7013 0.1103 C.3 1 0.0000 26 N1 2.2123 2.0610 -1.2364 N.4 1 0.0000 27 C25 1.7306 3.4036 -1.5550 C.3 1 0.0000 28 C26 0.6595 3.1929 -2.6158 C.3 1 0.0000 29 C27 1.1239 1.9292 -3.3269 C.3 1 0.0000 30 C28 1.6823 1.0892 -2.1879 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.6677 -0.3259 0.8025 H 1 0.0000 37 H6 3.0195 0.0036 -0.3081 H 1 0.0000 38 H7 2.0625 2.4905 0.8073 H 1 0.0000 39 H8 0.6932 1.5820 0.1221 H 1 0.0000 40 H9 3.2312 2.0506 -1.2779 H 1 0.0000 41 H10 2.5419 4.0183 -1.9442 H 1 0.0000 42 H11 1.3063 3.8776 -0.6691 H 1 0.0000 43 H12 0.6195 4.0367 -3.3041 H 1 0.0000 44 H13 -0.3201 3.0494 -2.1605 H 1 0.0000 45 H14 1.8929 2.1526 -4.0642 H 1 0.0000 46 H15 0.2884 1.4247 -3.8144 H 1 0.0000 47 H16 2.4744 0.4321 -2.5483 H 1 0.0000 48 H17 0.8944 0.4922 -1.7285 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_17 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 118.854987 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3657 6.7830 0.7032 C.ar 1 0.0000 12 C12 5.1857 7.3939 1.1399 C.ar 1 0.0000 13 C13 3.9478 6.7980 0.8838 C.ar 1 0.0000 14 C14 3.8980 5.5862 0.1845 C.ar 1 0.0000 15 C15 5.0693 4.9698 -0.2568 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8397 3.2481 1.2599 C.ar 1 0.0000 19 C19 4.7713 2.5112 1.7803 C.ar 1 0.0000 20 C20 4.3310 1.3545 1.1315 C.ar 1 0.0000 21 C21 4.9672 0.9407 -0.0439 C.ar 1 0.0000 22 C22 6.0352 1.6685 -0.5717 C.ar 1 0.0000 23 O1 3.2883 0.6307 1.6356 O.3 1 0.0000 24 C23 2.2459 1.5724 1.8264 C.3 1 0.0000 25 C24 0.9664 0.8430 2.2000 C.3 1 0.0000 26 N1 0.3683 0.2628 1.0006 N.4 1 0.0000 27 C25 -1.0455 -0.0094 1.2519 C.3 1 0.0000 28 C26 -1.1487 -1.5273 1.2990 C.3 1 0.0000 29 C27 -0.0292 -1.9770 0.3701 C.3 1 0.0000 30 C28 1.0731 -0.9695 0.6609 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.0892 2.1322 0.9046 H 1 0.0000 37 H6 2.5196 2.2599 2.6275 H 1 0.0000 38 H7 0.2650 1.5467 2.6512 H 1 0.0000 39 H8 1.1940 0.0505 2.9125 H 1 0.0000 40 H9 0.4515 0.9217 0.2266 H 1 0.0000 41 H10 -1.6610 0.3932 0.4479 H 1 0.0000 42 H11 -1.3555 0.4267 2.2022 H 1 0.0000 43 H12 -2.1186 -1.8648 0.9346 H 1 0.0000 44 H13 -0.9920 -1.8995 2.3112 H 1 0.0000 45 H14 -0.3399 -1.9298 -0.6720 H 1 0.0000 46 H15 0.2931 -2.9918 0.6079 H 1 0.0000 47 H16 1.7014 -0.8236 -0.2184 H 1 0.0000 48 H17 1.6879 -1.3031 1.4969 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_18 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 119.502377 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3686 6.7387 0.7753 C.ar 1 0.0000 12 C12 5.1881 7.3491 1.2116 C.ar 1 0.0000 13 C13 3.9470 6.7968 0.8834 C.ar 1 0.0000 14 C14 3.8946 5.6294 0.1124 C.ar 1 0.0000 15 C15 5.0664 5.0140 -0.3290 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0353 1.6670 -0.5732 C.ar 1 0.0000 19 C19 4.9487 0.9470 -0.0671 C.ar 1 0.0000 20 C20 4.3044 1.3705 1.0984 C.ar 1 0.0000 21 C21 4.7566 2.5200 1.7553 C.ar 1 0.0000 22 C22 5.8400 3.2467 1.2583 C.ar 1 0.0000 23 O1 3.2424 0.6714 1.5969 O.3 1 0.0000 24 C23 2.6911 -0.0051 0.4797 C.3 1 0.0000 25 C24 1.3341 -0.5778 0.8531 C.3 1 0.0000 26 N1 1.5134 -1.8798 1.4900 N.4 1 0.0000 27 C25 0.2412 -2.5993 1.4794 C.3 1 0.0000 28 C26 -0.2031 -2.6288 2.9349 C.3 1 0.0000 29 C27 1.1150 -2.6165 3.6970 C.3 1 0.0000 30 C28 1.9779 -1.6840 2.8599 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.3571 -0.8141 0.1803 H 1 0.0000 37 H6 2.5748 0.6954 -0.3480 H 1 0.0000 38 H7 0.7284 -0.6944 -0.0469 H 1 0.0000 39 H8 0.8313 0.0987 1.5438 H 1 0.0000 40 H9 2.2085 -2.4181 0.9732 H 1 0.0000 41 H10 0.3775 -3.6110 1.0982 H 1 0.0000 42 H11 -0.4902 -2.0732 0.8647 H 1 0.0000 43 H12 -0.7719 -3.5325 3.1519 H 1 0.0000 44 H13 -0.8054 -1.7539 3.1786 H 1 0.0000 45 H14 1.5491 -3.6134 3.7484 H 1 0.0000 46 H15 0.9799 -2.2262 4.7068 H 1 0.0000 47 H16 3.0312 -1.9510 2.9508 H 1 0.0000 48 H17 1.8363 -0.6484 3.1691 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_19 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 120.487303 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3576 6.8320 0.6097 C.ar 1 0.0000 12 C12 5.1782 7.4438 1.0469 C.ar 1 0.0000 13 C13 3.9488 6.7996 0.8841 C.ar 1 0.0000 14 C14 3.9066 5.5385 0.2777 C.ar 1 0.0000 15 C15 5.0774 4.9207 -0.1633 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9340 3.1605 1.3336 C.ar 1 0.0000 19 C19 4.8656 2.4226 1.8525 C.ar 1 0.0000 20 C20 4.3316 1.3524 1.1298 C.ar 1 0.0000 21 C21 4.8740 1.0264 -0.1180 C.ar 1 0.0000 22 C22 5.9410 1.7560 -0.6452 C.ar 1 0.0000 23 O1 3.2885 0.6280 1.6321 O.3 1 0.0000 24 C23 2.2634 0.7368 0.6588 C.3 1 0.0000 25 C24 0.9379 0.3139 1.2695 C.3 1 0.0000 26 N1 0.9662 -1.1190 1.5506 N.4 1 0.0000 27 C25 -0.3497 -1.5417 2.0257 C.3 1 0.0000 28 C26 -0.1473 -1.8670 3.4989 C.3 1 0.0000 29 C27 1.3053 -2.3198 3.5544 C.3 1 0.0000 30 C28 1.9850 -1.3900 2.5603 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.4962 0.0909 -0.1874 H 1 0.0000 37 H6 2.1936 1.7707 0.3189 H 1 0.0000 38 H7 0.1294 0.5304 0.5696 H 1 0.0000 39 H8 0.7725 0.8629 2.1961 H 1 0.0000 40 H9 1.1952 -1.6283 0.6972 H 1 0.0000 41 H10 -0.6882 -2.4223 1.4803 H 1 0.0000 42 H11 -1.0759 -0.7368 1.9059 H 1 0.0000 43 H12 -0.8179 -2.6639 3.8191 H 1 0.0000 44 H13 -0.3078 -0.9862 4.1202 H 1 0.0000 45 H14 1.4050 -3.3603 3.2508 H 1 0.0000 46 H15 1.7172 -2.1924 4.5567 H 1 0.0000 47 H16 2.8520 -1.8756 2.1114 H 1 0.0000 48 H17 2.2966 -0.4667 3.0488 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_20 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 120.975441 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0768 5.1711 -0.5281 C.ar 1 0.0000 12 C12 3.8985 5.7985 -0.1105 C.ar 1 0.0000 13 C13 3.9439 6.8172 0.8451 C.ar 1 0.0000 14 C14 5.1775 7.2029 1.3830 C.ar 1 0.0000 15 C15 6.3583 6.5820 0.9742 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2307 1.5204 -0.3712 C.ar 1 0.0000 19 C19 5.1446 0.7979 0.1324 C.ar 1 0.0000 20 C20 4.3064 1.3656 1.0956 C.ar 1 0.0000 21 C21 4.5639 2.6625 1.5530 C.ar 1 0.0000 22 C22 5.6450 3.3930 1.0566 C.ar 1 0.0000 23 O1 3.2438 0.6647 1.5904 O.3 1 0.0000 24 C23 2.0985 1.3151 1.0660 C.3 1 0.0000 25 C24 1.8991 0.9006 -0.3822 C.3 1 0.0000 26 N1 1.7604 -0.5512 -0.4587 N.4 1 0.0000 27 C25 1.8563 -0.9703 -1.8557 C.3 1 0.0000 28 C26 0.4517 -1.4268 -2.2239 C.3 1 0.0000 29 C27 -0.1047 -1.9295 -0.8988 C.3 1 0.0000 30 C28 0.4709 -0.9404 0.1037 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.2379 2.3946 1.1191 H 1 0.0000 37 H6 1.2214 1.0324 1.6490 H 1 0.0000 38 H7 2.7615 1.2144 -0.9724 H 1 0.0000 39 H8 0.9992 1.3730 -0.7753 H 1 0.0000 40 H9 2.5076 -0.9927 0.0768 H 1 0.0000 41 H10 2.5671 -1.7895 -1.9610 H 1 0.0000 42 H11 2.1664 -0.1350 -2.4847 H 1 0.0000 43 H12 0.4818 -2.2261 -2.9638 H 1 0.0000 44 H13 -0.1413 -0.5978 -2.6093 H 1 0.0000 45 H14 0.2329 -2.9429 -0.6894 H 1 0.0000 46 H15 -1.1954 -1.9018 -0.8963 H 1 0.0000 47 H16 0.6029 -1.4137 1.0772 H 1 0.0000 48 H17 -0.1812 -0.0729 0.2056 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_21 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 121.098266 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3229 6.9139 0.3948 C.ar 1 0.0000 12 C12 5.1448 7.5276 0.8327 C.ar 1 0.0000 13 C13 3.9508 6.8033 0.8843 C.ar 1 0.0000 14 C14 3.9425 5.4596 0.4916 C.ar 1 0.0000 15 C15 5.1121 4.8389 0.0516 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8066 1.8975 -0.7262 C.ar 1 0.0000 19 C19 4.7202 1.1798 -0.2164 C.ar 1 0.0000 20 C20 4.3034 1.3753 1.1030 C.ar 1 0.0000 21 C21 4.9830 2.2941 1.9099 C.ar 1 0.0000 22 C22 6.0684 3.0165 1.4109 C.ar 1 0.0000 23 O1 3.2426 0.6773 1.6059 O.3 1 0.0000 24 C23 2.4407 1.6476 2.2581 C.3 1 0.0000 25 C24 1.6795 2.4561 1.2210 C.3 1 0.0000 26 N1 0.5192 3.0834 1.8479 N.4 1 0.0000 27 C25 -0.3355 3.6579 0.8108 C.3 1 0.0000 28 C26 -0.1942 5.1642 0.9782 C.3 1 0.0000 29 C27 0.0861 5.3199 2.4666 C.3 1 0.0000 30 C28 0.9736 4.1214 2.7681 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.0776 2.3123 2.8414 H 1 0.0000 37 H6 1.7330 1.1480 2.9206 H 1 0.0000 38 H7 1.3460 1.7963 0.4185 H 1 0.0000 39 H8 2.3315 3.2264 0.8100 H 1 0.0000 40 H9 -0.0077 2.3813 2.3671 H 1 0.0000 41 H10 -1.3709 3.3503 0.9551 H 1 0.0000 42 H11 0.0029 3.3475 -0.1785 H 1 0.0000 43 H12 -1.1139 5.6768 0.6976 H 1 0.0000 44 H13 0.6322 5.5490 0.3809 H 1 0.0000 45 H14 -0.8345 5.2830 3.0463 H 1 0.0000 46 H15 0.6073 6.2563 2.6711 H 1 0.0000 47 H16 0.8470 3.8008 3.8026 H 1 0.0000 48 H17 2.0209 4.3635 2.5870 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_22 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 121.701487 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3602 6.5962 0.9589 C.ar 1 0.0000 12 C12 5.1784 7.2050 1.3937 C.ar 1 0.0000 13 C13 3.9448 6.7935 0.8819 C.ar 1 0.0000 14 C14 3.9014 5.7690 -0.0712 C.ar 1 0.0000 15 C15 5.0748 5.1566 -0.5126 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7338 3.3337 1.1591 C.ar 1 0.0000 19 C19 4.6652 2.5981 1.6810 C.ar 1 0.0000 20 C20 4.3301 1.3570 1.1331 C.ar 1 0.0000 21 C21 5.0717 0.8573 0.0572 C.ar 1 0.0000 22 C22 6.1409 1.5831 -0.4711 C.ar 1 0.0000 23 O1 3.2878 0.6341 1.6393 O.3 1 0.0000 24 C23 2.6252 0.1014 0.5048 C.3 1 0.0000 25 C24 1.8482 1.2051 -0.1930 C.3 1 0.0000 26 N1 0.5138 1.3061 0.3920 N.4 1 0.0000 27 C25 -0.3195 2.1565 -0.4557 C.3 1 0.0000 28 C26 -0.5320 3.4274 0.3545 C.3 1 0.0000 29 C27 -0.4676 2.9328 1.7930 C.3 1 0.0000 30 C28 0.6196 1.8701 1.7341 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.9379 -0.6830 0.8209 H 1 0.0000 37 H6 3.3615 -0.3157 -0.1832 H 1 0.0000 38 H7 1.7620 0.9733 -1.2557 H 1 0.0000 39 H8 2.3719 2.1527 -0.0696 H 1 0.0000 40 H9 0.0969 0.3772 0.4498 H 1 0.0000 41 H10 -1.2719 1.6705 -0.6659 H 1 0.0000 42 H11 0.1913 2.3791 -1.3933 H 1 0.0000 43 H12 -1.5026 3.8721 0.1369 H 1 0.0000 44 H13 0.2537 4.1556 0.1544 H 1 0.0000 45 H14 -1.4187 2.5051 2.1050 H 1 0.0000 46 H15 -0.1915 3.7403 2.4728 H 1 0.0000 47 H16 0.4470 1.1022 2.4889 H 1 0.0000 48 H17 1.6022 2.3167 1.8866 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_23 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 121.972993 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1030 5.3095 -0.6563 C.ar 1 0.0000 12 C12 3.9258 5.9378 -0.2372 C.ar 1 0.0000 13 C13 3.9457 6.8195 0.8469 C.ar 1 0.0000 14 C14 5.1527 7.0668 1.5117 C.ar 1 0.0000 15 C15 6.3321 6.4436 1.1024 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2799 1.4918 -0.3084 C.ar 1 0.0000 19 C19 5.1941 0.7685 0.1945 C.ar 1 0.0000 20 C20 4.3070 1.3643 1.0951 C.ar 1 0.0000 21 C21 4.5154 2.6901 1.4903 C.ar 1 0.0000 22 C22 5.5959 3.4216 0.9939 C.ar 1 0.0000 23 O1 3.2445 0.6627 1.5890 O.3 1 0.0000 24 C23 2.3689 1.6451 2.1163 C.3 1 0.0000 25 C24 1.0311 1.0058 2.4482 C.3 1 0.0000 26 N1 0.0228 1.4632 1.4958 N.4 1 0.0000 27 C25 -1.2989 1.0407 1.9549 C.3 1 0.0000 28 C26 -1.7310 -0.0332 0.9666 C.3 1 0.0000 29 C27 -1.0284 0.3803 -0.3193 C.3 1 0.0000 30 C28 0.3120 0.8969 0.1818 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.2217 2.4337 1.3787 H 1 0.0000 37 H6 2.8032 2.0703 3.0218 H 1 0.0000 38 H7 0.7321 1.2910 3.4581 H 1 0.0000 39 H8 1.1214 -0.0786 2.3893 H 1 0.0000 40 H9 0.0486 2.4809 1.4360 H 1 0.0000 41 H10 -1.9945 1.8793 1.9404 H 1 0.0000 42 H11 -1.2402 0.6328 2.9647 H 1 0.0000 43 H12 -2.8131 -0.0339 0.8383 H 1 0.0000 44 H13 -1.4038 -1.0202 1.2926 H 1 0.0000 45 H14 -1.5823 1.1617 -0.8365 H 1 0.0000 46 H15 -0.8964 -0.4736 -0.9855 H 1 0.0000 47 H16 0.7036 1.6620 -0.4892 H 1 0.0000 48 H17 1.0312 0.0820 0.2647 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_24 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 122.469536 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0716 5.1287 -0.4811 C.ar 1 0.0000 12 C12 3.8929 5.7558 -0.0640 C.ar 1 0.0000 13 C13 3.9433 6.8164 0.8446 C.ar 1 0.0000 14 C14 5.1823 7.2445 1.3359 C.ar 1 0.0000 15 C15 6.3635 6.6244 0.9272 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0886 1.6221 -0.5250 C.ar 1 0.0000 19 C19 5.0021 0.9015 -0.0196 C.ar 1 0.0000 20 C20 4.3049 1.3692 1.0976 C.ar 1 0.0000 21 C21 4.7039 2.5638 1.7068 C.ar 1 0.0000 22 C22 5.7868 3.2914 1.2101 C.ar 1 0.0000 23 O1 3.2426 0.6697 1.5950 O.3 1 0.0000 24 C23 2.8235 -0.1677 0.5307 C.3 1 0.0000 25 C24 1.9987 0.6414 -0.4561 C.3 1 0.0000 26 N1 1.9091 -0.0799 -1.7228 N.4 1 0.0000 27 C25 1.3476 0.8052 -2.7413 C.3 1 0.0000 28 C26 -0.0395 0.2455 -3.0237 C.3 1 0.0000 29 C27 0.1270 -1.2421 -2.7454 C.3 1 0.0000 30 C28 1.0633 -1.2564 -1.5463 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.2189 -0.9833 0.9269 H 1 0.0000 37 H6 3.6985 -0.5764 0.0240 H 1 0.0000 38 H7 2.4760 1.6085 -0.6222 H 1 0.0000 39 H8 0.9978 0.7952 -0.0537 H 1 0.0000 40 H9 2.8411 -0.3764 -2.0118 H 1 0.0000 41 H10 1.9601 0.7881 -3.6424 H 1 0.0000 42 H11 1.2806 1.8267 -2.3650 H 1 0.0000 43 H12 -0.3278 0.4196 -4.0600 H 1 0.0000 44 H13 -0.7829 0.6879 -2.3611 H 1 0.0000 45 H14 0.5711 -1.7545 -3.5969 H 1 0.0000 46 H15 -0.8307 -1.7045 -2.5018 H 1 0.0000 47 H16 1.6653 -2.1656 -1.5403 H 1 0.0000 48 H17 0.4983 -1.1872 -0.6167 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_25 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 123.736821 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3686 6.7387 0.7753 C.ar 1 0.0000 12 C12 5.1881 7.3491 1.2116 C.ar 1 0.0000 13 C13 3.9470 6.7968 0.8834 C.ar 1 0.0000 14 C14 3.8946 5.6294 0.1124 C.ar 1 0.0000 15 C15 5.0664 5.0140 -0.3290 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1542 1.5718 -0.4587 C.ar 1 0.0000 19 C19 5.0678 0.8504 0.0458 C.ar 1 0.0000 20 C20 4.3055 1.3676 1.0966 C.ar 1 0.0000 21 C21 4.6392 2.6127 1.6405 C.ar 1 0.0000 22 C22 5.7214 3.3417 1.1440 C.ar 1 0.0000 23 O1 3.2431 0.6675 1.5928 O.3 1 0.0000 24 C23 3.7615 -0.6147 1.9043 C.3 1 0.0000 25 C24 2.7580 -1.3738 2.7560 C.3 1 0.0000 26 N1 3.2026 -2.7555 2.9176 N.4 1 0.0000 27 C25 2.1130 -3.5479 3.4842 C.3 1 0.0000 28 C26 2.5651 -3.8781 4.8997 C.3 1 0.0000 29 C27 4.0822 -3.9150 4.7761 C.3 1 0.0000 30 C28 4.3668 -2.7852 3.7976 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.6957 -0.5048 2.4545 H 1 0.0000 37 H6 3.9456 -1.1660 0.9815 H 1 0.0000 38 H7 1.7826 -1.3612 2.2671 H 1 0.0000 39 H8 2.6794 -0.9004 3.7344 H 1 0.0000 40 H9 3.4592 -3.1385 2.0079 H 1 0.0000 41 H10 1.9625 -4.4592 2.9060 H 1 0.0000 42 H11 1.1885 -2.9695 3.5009 H 1 0.0000 43 H12 2.1751 -4.8440 5.2194 H 1 0.0000 44 H13 2.2473 -3.1080 5.6022 H 1 0.0000 45 H14 4.4217 -4.8711 4.3820 H 1 0.0000 46 H15 4.5582 -3.7293 5.7401 H 1 0.0000 47 H16 5.2741 -2.9899 3.2285 H 1 0.0000 48 H17 4.4735 -1.8375 4.3254 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_26 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 123.827243 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3681 6.7502 0.7575 C.ar 1 0.0000 12 C12 5.1878 7.3607 1.1939 C.ar 1 0.0000 13 C13 3.9472 6.7971 0.8835 C.ar 1 0.0000 14 C14 3.8951 5.6182 0.1302 C.ar 1 0.0000 15 C15 5.0669 5.0025 -0.3112 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9205 3.1737 1.3239 C.ar 1 0.0000 19 C19 4.8521 2.4359 1.8431 C.ar 1 0.0000 20 C20 4.3315 1.3527 1.1300 C.ar 1 0.0000 21 C21 4.8873 1.0135 -0.1083 C.ar 1 0.0000 22 C22 5.9545 1.7428 -0.6356 C.ar 1 0.0000 23 O1 3.2885 0.6284 1.6326 O.3 1 0.0000 24 C23 2.7881 -0.1086 0.5297 C.3 1 0.0000 25 C24 1.9605 0.8062 -0.3574 C.3 1 0.0000 26 N1 0.6618 0.1901 -0.6156 N.4 1 0.0000 27 C25 -0.0033 0.9077 -1.7014 C.3 1 0.0000 28 C26 -1.1629 1.6354 -1.0361 C.3 1 0.0000 29 C27 -1.5096 0.7291 0.1373 C.3 1 0.0000 30 C28 -0.1445 0.2424 0.6001 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1641 -0.9254 0.8920 H 1 0.0000 37 H6 3.6218 -0.5146 -0.0442 H 1 0.0000 38 H7 2.4814 0.9647 -1.3029 H 1 0.0000 39 H8 1.8157 1.7639 0.1421 H 1 0.0000 40 H9 0.7956 -0.7834 -0.8884 H 1 0.0000 41 H10 -0.3684 0.2091 -2.4539 H 1 0.0000 42 H11 0.6814 1.6187 -2.1652 H 1 0.0000 43 H12 -2.0070 1.7319 -1.7184 H 1 0.0000 44 H13 -0.8596 2.6239 -0.6921 H 1 0.0000 45 H14 -2.1367 -0.1023 -0.1796 H 1 0.0000 46 H15 -2.0164 1.2867 0.9264 H 1 0.0000 47 H16 -0.2228 -0.7466 1.0526 H 1 0.0000 48 H17 0.2886 0.9386 1.3184 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_27 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 124.796017 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3630 6.8035 0.6662 C.ar 1 0.0000 12 C12 5.1833 7.4147 1.1031 C.ar 1 0.0000 13 C13 3.9482 6.7987 0.8840 C.ar 1 0.0000 14 C14 3.9009 5.5663 0.2214 C.ar 1 0.0000 15 C15 5.0720 4.9493 -0.2198 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8129 3.2710 1.2363 C.ar 1 0.0000 19 C19 4.7445 2.5345 1.7571 C.ar 1 0.0000 20 C20 4.3308 1.3551 1.1319 C.ar 1 0.0000 21 C21 4.9936 0.9184 -0.0202 C.ar 1 0.0000 22 C22 6.0618 1.6457 -0.5482 C.ar 1 0.0000 23 O1 3.2882 0.6315 1.6366 O.3 1 0.0000 24 C23 2.1275 1.3657 1.2850 C.3 1 0.0000 25 C24 1.6526 0.9337 -0.0922 C.3 1 0.0000 26 N1 1.0949 -0.4138 -0.0147 N.4 1 0.0000 27 C25 0.9944 -0.9707 -1.3623 C.3 1 0.0000 28 C26 -0.4990 -1.0267 -1.6514 C.3 1 0.0000 29 C27 -1.1096 -1.2182 -0.2699 C.3 1 0.0000 30 C28 -0.2219 -0.3530 0.6122 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.3613 2.4300 1.2715 H 1 0.0000 37 H6 1.3417 1.1751 2.0168 H 1 0.0000 38 H7 2.4950 0.9386 -0.7856 H 1 0.0000 39 H8 0.8873 1.6240 -0.4462 H 1 0.0000 40 H9 1.7080 -1.0035 0.5479 H 1 0.0000 41 H10 1.4307 -1.9686 -1.3970 H 1 0.0000 42 H11 1.5012 -0.3256 -2.0810 H 1 0.0000 43 H12 -0.7395 -1.8648 -2.3049 H 1 0.0000 44 H13 -0.8447 -0.0997 -2.1082 H 1 0.0000 45 H14 -1.0704 -2.2620 0.0364 H 1 0.0000 46 H15 -2.1438 -0.8712 -0.2473 H 1 0.0000 47 H16 -0.1838 -0.7514 1.6266 H 1 0.0000 48 H17 -0.5883 0.6733 0.6372 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_28 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 125.175811 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3657 6.7830 0.7032 C.ar 1 0.0000 12 C12 5.1857 7.3939 1.1399 C.ar 1 0.0000 13 C13 3.9478 6.7980 0.8838 C.ar 1 0.0000 14 C14 3.8980 5.5862 0.1845 C.ar 1 0.0000 15 C15 5.0693 4.9698 -0.2568 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7800 1.9283 -0.7382 C.ar 1 0.0000 19 C19 4.6938 1.2108 -0.2280 C.ar 1 0.0000 20 C20 4.3033 1.3758 1.1036 C.ar 1 0.0000 21 C21 5.0093 2.2639 1.9223 C.ar 1 0.0000 22 C22 6.0948 2.9858 1.4230 C.ar 1 0.0000 23 O1 3.2428 0.6779 1.6070 O.3 1 0.0000 24 C23 3.4048 0.7283 3.0145 C.3 1 0.0000 25 C24 2.4191 -0.2226 3.6724 C.3 1 0.0000 26 N1 2.9338 -0.6325 4.9762 N.4 1 0.0000 27 C25 3.6551 0.4853 5.5814 C.3 1 0.0000 28 C26 5.1186 0.0678 5.5518 C.3 1 0.0000 29 C27 5.0449 -1.4501 5.6447 C.3 1 0.0000 30 C28 3.8208 -1.7788 4.8031 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.2198 1.7434 3.3651 H 1 0.0000 37 H6 4.4223 0.4337 3.2738 H 1 0.0000 38 H7 2.2864 -1.1028 3.0415 H 1 0.0000 39 H8 1.4603 0.2792 3.8014 H 1 0.0000 40 H9 2.1562 -0.8976 5.5805 H 1 0.0000 41 H10 3.3214 0.6455 6.6063 H 1 0.0000 42 H11 3.5035 1.3966 5.0016 H 1 0.0000 43 H12 5.6616 0.4856 6.3991 H 1 0.0000 44 H13 5.5968 0.3814 4.6242 H 1 0.0000 45 H14 4.9124 -1.7753 6.6750 H 1 0.0000 46 H15 5.9423 -1.9119 5.2302 H 1 0.0000 47 H16 3.3435 -2.6920 5.1602 H 1 0.0000 48 H17 4.0955 -1.8970 3.7549 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_29 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 125.472852 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3447 6.8738 0.5133 C.ar 1 0.0000 12 C12 5.1659 7.4865 0.9509 C.ar 1 0.0000 13 C13 3.9497 6.8013 0.8843 C.ar 1 0.0000 14 C14 3.9201 5.4981 0.3737 C.ar 1 0.0000 15 C15 5.0903 4.8789 -0.0669 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9340 3.1605 1.3336 C.ar 1 0.0000 19 C19 4.8656 2.4226 1.8525 C.ar 1 0.0000 20 C20 4.3316 1.3524 1.1298 C.ar 1 0.0000 21 C21 4.8740 1.0264 -0.1180 C.ar 1 0.0000 22 C22 5.9410 1.7560 -0.6452 C.ar 1 0.0000 23 O1 3.2885 0.6280 1.6321 O.3 1 0.0000 24 C23 2.6541 1.4923 2.5597 C.3 1 0.0000 25 C24 1.3338 0.8824 2.9995 C.3 1 0.0000 26 N1 0.7719 1.6726 4.0916 N.4 1 0.0000 27 C25 -0.3346 0.9354 4.6986 C.3 1 0.0000 28 C26 -1.5835 1.7117 4.3054 C.3 1 0.0000 29 C27 -1.0743 3.1410 4.1791 C.3 1 0.0000 30 C28 0.3059 2.9527 3.5673 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.4695 2.4576 2.0888 H 1 0.0000 37 H6 3.2989 1.6288 3.4286 H 1 0.0000 38 H7 1.5013 -0.1404 3.3405 H 1 0.0000 39 H8 0.6386 0.8758 2.1604 H 1 0.0000 40 H9 1.4909 1.8395 4.7953 H 1 0.0000 41 H10 -0.2252 0.9059 5.7823 H 1 0.0000 42 H11 -0.3755 -0.0821 4.3081 H 1 0.0000 43 H12 -2.3497 1.6361 5.0764 H 1 0.0000 44 H13 -1.9856 1.3532 3.3581 H 1 0.0000 45 H14 -1.0101 3.6232 5.1529 H 1 0.0000 46 H15 -1.7179 3.7295 3.5236 H 1 0.0000 47 H16 0.9738 3.7592 3.8715 H 1 0.0000 48 H17 0.2431 2.9222 2.4795 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_30 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 125.689832 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1152 5.3589 -0.6943 C.ar 1 0.0000 12 C12 3.9382 5.9875 -0.2747 C.ar 1 0.0000 13 C13 3.9463 6.8202 0.8475 C.ar 1 0.0000 14 C14 5.1410 7.0181 1.5500 C.ar 1 0.0000 15 C15 6.3199 6.3942 1.1405 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1281 1.5912 -0.4860 C.ar 1 0.0000 19 C19 5.0417 0.8701 0.0189 C.ar 1 0.0000 20 C20 4.3052 1.3683 1.0970 C.ar 1 0.0000 21 C21 4.6649 2.5939 1.6678 C.ar 1 0.0000 22 C22 5.7474 3.3224 1.1712 C.ar 1 0.0000 23 O1 3.2429 0.6684 1.5937 O.3 1 0.0000 24 C23 3.6799 -0.6795 1.6388 C.3 1 0.0000 25 C24 4.1665 -1.0077 3.0403 C.3 1 0.0000 26 N1 4.0509 0.1772 3.8861 N.4 1 0.0000 27 C25 4.8721 -0.0035 5.0816 C.3 1 0.0000 28 C26 3.8748 -0.1658 6.2199 C.3 1 0.0000 29 C27 2.6789 0.6498 5.7480 C.3 1 0.0000 30 C28 2.6512 0.3705 4.2526 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.4945 -0.8210 0.9289 H 1 0.0000 37 H6 2.8513 -1.3389 1.3780 H 1 0.0000 38 H7 5.2101 -1.3233 2.9984 H 1 0.0000 39 H8 3.5607 -1.8122 3.4567 H 1 0.0000 40 H9 4.3797 0.9947 3.3727 H 1 0.0000 41 H10 5.5050 0.8682 5.2459 H 1 0.0000 42 H11 5.4950 -0.8938 4.9862 H 1 0.0000 43 H12 4.2765 0.2320 7.1514 H 1 0.0000 44 H13 3.6056 -1.2126 6.3588 H 1 0.0000 45 H14 2.8226 1.7102 5.9472 H 1 0.0000 46 H15 1.7597 0.3109 6.2281 H 1 0.0000 47 H16 2.2253 1.2163 3.7121 H 1 0.0000 48 H17 2.0710 -0.5275 4.0401 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_31 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 126.359673 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1041 4.8511 0.0116 C.ar 1 0.0000 12 C12 3.9223 5.4740 0.4260 C.ar 1 0.0000 13 C13 3.9381 6.8078 0.8426 C.ar 1 0.0000 14 C14 5.1464 7.5149 0.8443 C.ar 1 0.0000 15 C15 6.3309 6.9020 0.4344 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0283 3.0624 1.3924 C.ar 1 0.0000 19 C19 4.9598 2.3237 1.9099 C.ar 1 0.0000 20 C20 4.3320 1.3505 1.1278 C.ar 1 0.0000 21 C21 4.7806 1.1226 -0.1776 C.ar 1 0.0000 22 C22 5.8469 1.8539 -0.7039 C.ar 1 0.0000 23 O1 3.2883 0.6257 1.6283 O.3 1 0.0000 24 C23 3.6135 0.4062 2.9907 C.3 1 0.0000 25 C24 4.7463 -0.6020 3.0851 C.3 1 0.0000 26 N1 5.0337 -0.8817 4.4894 N.4 1 0.0000 27 C25 6.3045 -1.5971 4.5868 C.3 1 0.0000 28 C26 5.9266 -3.0084 5.0139 C.3 1 0.0000 29 C27 4.6527 -2.7941 5.8198 C.3 1 0.0000 30 C28 3.9514 -1.6847 5.0502 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.7394 0.0209 3.5151 H 1 0.0000 37 H6 3.9253 1.3470 3.4457 H 1 0.0000 38 H7 5.6377 -0.1935 2.6066 H 1 0.0000 39 H8 4.4553 -1.5243 2.5830 H 1 0.0000 40 H9 5.1019 -0.0037 5.0038 H 1 0.0000 41 H10 6.9501 -1.1301 5.3301 H 1 0.0000 42 H11 6.8105 -1.6103 3.6207 H 1 0.0000 43 H12 6.7083 -3.4533 5.6290 H 1 0.0000 44 H13 5.7409 -3.6434 4.1480 H 1 0.0000 45 H14 4.8789 -2.4836 6.8382 H 1 0.0000 46 H15 4.0463 -3.7008 5.8423 H 1 0.0000 47 H16 3.3339 -1.0846 5.7192 H 1 0.0000 48 H17 3.3308 -2.1006 4.2564 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_32 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 129.036773 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1444 5.4618 -0.7628 C.ar 1 0.0000 12 C12 3.9680 6.0908 -0.3421 C.ar 1 0.0000 13 C13 3.9475 6.8215 0.8490 C.ar 1 0.0000 14 C14 5.1128 6.9166 1.6192 C.ar 1 0.0000 15 C15 6.2908 6.2913 1.2089 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7338 3.3337 1.1591 C.ar 1 0.0000 19 C19 4.6652 2.5981 1.6810 C.ar 1 0.0000 20 C20 4.3301 1.3570 1.1331 C.ar 1 0.0000 21 C21 5.0717 0.8573 0.0572 C.ar 1 0.0000 22 C22 6.1409 1.5831 -0.4711 C.ar 1 0.0000 23 O1 3.2878 0.6341 1.6393 O.3 1 0.0000 24 C23 3.4553 -0.6708 1.1112 C.3 1 0.0000 25 C24 3.3211 -1.6909 2.2293 C.3 1 0.0000 26 N1 3.9632 -1.1778 3.4365 N.4 1 0.0000 27 C25 4.4930 -2.2976 4.2122 C.3 1 0.0000 28 C26 3.6075 -2.3706 5.4480 C.3 1 0.0000 29 C27 3.1757 -0.9242 5.6474 C.3 1 0.0000 30 C28 2.9840 -0.4315 4.2208 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.4431 -0.7554 0.6588 H 1 0.0000 37 H6 2.6918 -0.8576 0.3553 H 1 0.0000 38 H7 3.8024 -2.6235 1.9307 H 1 0.0000 39 H8 2.2658 -1.8751 2.4291 H 1 0.0000 40 H9 4.7291 -0.5567 3.1764 H 1 0.0000 41 H10 5.5297 -2.1120 4.4921 H 1 0.0000 42 H11 4.4301 -3.2232 3.6388 H 1 0.0000 43 H12 4.1674 -2.7339 6.3093 H 1 0.0000 44 H13 2.7471 -3.0168 5.2759 H 1 0.0000 45 H14 3.9454 -0.3511 6.1611 H 1 0.0000 46 H15 2.2434 -0.8680 6.2112 H 1 0.0000 47 H16 3.1752 0.6401 4.1559 H 1 0.0000 48 H17 1.9725 -0.6430 3.8738 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_33 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 131.393451 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0691 5.1016 -0.4487 C.ar 1 0.0000 12 C12 3.8902 5.7284 -0.0319 C.ar 1 0.0000 13 C13 3.9429 6.8158 0.8443 C.ar 1 0.0000 14 C14 5.1845 7.2712 1.3035 C.ar 1 0.0000 15 C15 6.3660 6.6516 0.8948 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2677 1.4985 -0.3244 C.ar 1 0.0000 19 C19 5.1818 0.7754 0.1787 C.ar 1 0.0000 20 C20 4.3068 1.3646 1.0952 C.ar 1 0.0000 21 C21 4.5274 2.6836 1.5063 C.ar 1 0.0000 22 C22 5.6080 3.4149 1.0099 C.ar 1 0.0000 23 O1 3.2443 0.6632 1.5893 O.3 1 0.0000 24 C23 3.2630 0.9040 2.9863 C.3 1 0.0000 25 C24 2.3678 -0.1046 3.6863 C.3 1 0.0000 26 N1 3.0807 -1.3710 3.8308 N.4 1 0.0000 27 C25 2.1253 -2.4249 4.1668 C.3 1 0.0000 28 C26 2.4341 -2.7856 5.6129 C.3 1 0.0000 29 C27 3.9233 -2.4910 5.7302 C.3 1 0.0000 30 C28 4.0856 -1.2390 4.8812 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.9002 1.9120 3.1859 H 1 0.0000 37 H6 4.2833 0.8043 3.3584 H 1 0.0000 38 H7 1.4648 -0.2620 3.0944 H 1 0.0000 39 H8 2.0947 0.2732 4.6713 H 1 0.0000 40 H9 3.5423 -1.6035 2.9516 H 1 0.0000 41 H10 2.2645 -3.2883 3.5168 H 1 0.0000 42 H11 1.1027 -2.0579 4.0720 H 1 0.0000 43 H12 2.2272 -3.8378 5.8062 H 1 0.0000 44 H13 1.8569 -2.1698 6.3022 H 1 0.0000 45 H14 4.5191 -3.3127 5.3368 H 1 0.0000 46 H15 4.2046 -2.3019 6.7673 H 1 0.0000 47 H16 5.0871 -1.1934 4.4521 H 1 0.0000 48 H17 3.9032 -0.3445 5.4769 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_34 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 131.453481 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.2997 6.9387 0.2945 C.ar 1 0.0000 12 C12 5.1221 7.5533 0.7327 C.ar 1 0.0000 13 C13 3.9516 6.8051 0.8841 C.ar 1 0.0000 14 C14 3.9662 5.4361 0.5912 C.ar 1 0.0000 15 C15 5.1354 4.8141 0.1519 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0149 3.0770 1.3849 C.ar 1 0.0000 19 C19 4.9464 2.3384 1.9026 C.ar 1 0.0000 20 C20 4.3319 1.3507 1.1281 C.ar 1 0.0000 21 C21 4.7939 1.1082 -0.1700 C.ar 1 0.0000 22 C22 5.8603 1.8393 -0.6965 C.ar 1 0.0000 23 O1 3.2883 0.6260 1.6289 O.3 1 0.0000 24 C23 3.6608 -0.7295 1.4448 C.3 1 0.0000 25 C24 4.8010 -1.0743 2.3881 C.3 1 0.0000 26 N1 4.7695 -2.5031 2.6886 N.4 1 0.0000 27 C25 5.7599 -2.7989 3.7219 C.3 1 0.0000 28 C26 6.8444 -3.5931 3.0076 C.3 1 0.0000 29 C27 6.0777 -4.3029 1.9002 C.3 1 0.0000 30 C28 5.0601 -3.2559 1.4722 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.9830 -0.8807 0.4147 H 1 0.0000 37 H6 2.8063 -1.3730 1.6569 H 1 0.0000 38 H7 4.6919 -0.5063 3.3134 H 1 0.0000 39 H8 5.7512 -0.8226 1.9177 H 1 0.0000 40 H9 3.8425 -2.7586 3.0284 H 1 0.0000 41 H10 5.3135 -3.3900 4.5211 H 1 0.0000 42 H11 6.1683 -1.8759 4.1351 H 1 0.0000 43 H12 7.3118 -4.3104 3.6816 H 1 0.0000 44 H13 7.6069 -2.9323 2.5957 H 1 0.0000 45 H14 5.5860 -5.1991 2.2741 H 1 0.0000 46 H15 6.7391 -4.5687 1.0742 H 1 0.0000 47 H16 4.1570 -3.7323 1.0896 H 1 0.0000 48 H17 5.4796 -2.6024 0.7072 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_35 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 131.508426 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0895 5.2461 -0.6018 C.ar 1 0.0000 12 C12 3.9118 5.8740 -0.1834 C.ar 1 0.0000 13 C13 3.9449 6.8185 0.8460 C.ar 1 0.0000 14 C14 5.1656 7.1293 1.4570 C.ar 1 0.0000 15 C15 6.3456 6.5071 1.0479 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1800 1.5536 -0.4304 C.ar 1 0.0000 19 C19 5.0937 0.8318 0.0737 C.ar 1 0.0000 20 C20 4.3058 1.3670 1.0963 C.ar 1 0.0000 21 C21 4.6138 2.6304 1.6122 C.ar 1 0.0000 22 C22 5.6956 3.3599 1.1158 C.ar 1 0.0000 23 O1 3.2433 0.6666 1.5920 O.3 1 0.0000 24 C23 3.5425 0.4675 2.9634 C.3 1 0.0000 25 C24 2.7703 -0.7344 3.4811 C.3 1 0.0000 26 N1 1.4236 -0.7285 2.9160 N.4 1 0.0000 27 C25 0.9372 0.6480 2.8473 C.3 1 0.0000 28 C26 -0.1612 0.7272 3.8981 C.3 1 0.0000 29 C27 -0.7062 -0.6941 3.9334 C.3 1 0.0000 30 C28 0.5470 -1.5385 3.7564 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.2574 1.3539 3.5296 H 1 0.0000 37 H6 4.6122 0.2899 3.0798 H 1 0.0000 38 H7 2.7074 -0.6851 4.5693 H 1 0.0000 39 H8 3.2834 -1.6501 3.1884 H 1 0.0000 40 H9 1.4476 -1.1240 1.9763 H 1 0.0000 41 H10 0.5379 0.8632 1.8565 H 1 0.0000 42 H11 1.7405 1.3490 3.0772 H 1 0.0000 43 H12 -0.9347 1.4354 3.6025 H 1 0.0000 44 H13 0.2441 1.0163 4.8675 H 1 0.0000 45 H14 -1.4128 -0.8648 3.1233 H 1 0.0000 46 H15 -1.1901 -0.9043 4.8884 H 1 0.0000 47 H16 0.3077 -2.4822 3.2654 H 1 0.0000 48 H17 1.0156 -1.7376 4.7203 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_36 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 131.643615 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3669 6.6646 0.8784 C.ar 1 0.0000 12 C12 5.1857 7.2741 1.3139 C.ar 1 0.0000 13 C13 3.9458 6.7950 0.8827 C.ar 1 0.0000 14 C14 3.8953 5.7019 0.0094 C.ar 1 0.0000 15 C15 5.0680 5.0881 -0.4321 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1671 1.5626 -0.4447 C.ar 1 0.0000 19 C19 5.0808 0.8409 0.0596 C.ar 1 0.0000 20 C20 4.3056 1.3673 1.0964 C.ar 1 0.0000 21 C21 4.6265 2.6217 1.6264 C.ar 1 0.0000 22 C22 5.7084 3.3509 1.1300 C.ar 1 0.0000 23 O1 3.2432 0.6671 1.5924 O.3 1 0.0000 24 C23 2.3066 1.6540 1.9906 C.3 1 0.0000 25 C24 1.6544 2.2598 0.7592 C.3 1 0.0000 26 N1 0.3733 1.6031 0.5135 N.4 1 0.0000 27 C25 -0.0549 1.8818 -0.8559 C.3 1 0.0000 28 C26 -1.2510 2.8117 -0.7096 C.3 1 0.0000 29 C27 -1.8464 2.3980 0.6292 C.3 1 0.0000 30 C28 -0.6122 2.1014 1.4681 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.8188 2.4351 2.5520 H 1 0.0000 37 H6 1.5418 1.1964 2.6190 H 1 0.0000 38 H7 2.3062 2.1184 -0.1044 H 1 0.0000 39 H8 1.4919 3.3252 0.9204 H 1 0.0000 40 H9 0.4788 0.5960 0.6345 H 1 0.0000 41 H10 -0.3434 0.9603 -1.3610 H 1 0.0000 42 H11 0.7450 2.3691 -1.4146 H 1 0.0000 43 H12 -1.9651 2.6604 -1.5187 H 1 0.0000 44 H13 -0.9366 3.8550 -0.6936 H 1 0.0000 45 H14 -2.4725 1.5137 0.5250 H 1 0.0000 46 H15 -2.4321 3.2089 1.0647 H 1 0.0000 47 H16 -0.8335 1.3458 2.2225 H 1 0.0000 48 H17 -0.2515 3.0077 1.9546 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_37 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 131.821255 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.4773 6.2058 -0.9198 C.ar 1 0.0000 12 C12 4.3038 6.8344 -0.4908 C.ar 1 0.0000 13 C13 3.9540 6.8248 0.8621 C.ar 1 0.0000 14 C14 4.7860 6.1788 1.7843 C.ar 1 0.0000 15 C15 5.9579 5.5473 1.3661 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.1926 3.3835 0.0938 C.ar 1 0.0000 19 C19 4.1181 2.6599 0.6202 C.ar 1 0.0000 20 C20 4.3177 1.3756 1.1334 C.ar 1 0.0000 21 C21 5.6013 0.8193 1.1148 C.ar 1 0.0000 22 C22 6.6811 1.5332 0.5923 C.ar 1 0.0000 23 O1 3.2719 0.6646 1.6493 O.3 1 0.0000 24 C23 2.1428 1.0735 0.8959 C.3 1 0.0000 25 C24 1.7196 -0.0514 -0.0339 C.3 1 0.0000 26 N1 2.6258 -0.1047 -1.1779 N.4 1 0.0000 27 C25 1.8692 -0.4702 -2.3738 C.3 1 0.0000 28 C26 2.3337 -1.8791 -2.7146 C.3 1 0.0000 29 C27 3.7651 -1.9039 -2.1963 C.3 1 0.0000 30 C28 3.6725 -1.0877 -0.9157 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.3985 1.9544 0.3076 H 1 0.0000 37 H6 1.3221 1.3137 1.5728 H 1 0.0000 38 H7 0.7025 0.1298 -0.3847 H 1 0.0000 39 H8 1.7550 -0.9994 0.5024 H 1 0.0000 40 H9 3.0523 0.8113 -1.3167 H 1 0.0000 41 H10 2.0907 0.2161 -3.1908 H 1 0.0000 42 H11 0.7984 -0.4578 -2.1671 H 1 0.0000 43 H12 2.3041 -2.0511 -3.7901 H 1 0.0000 44 H13 1.7210 -2.6262 -2.2107 H 1 0.0000 45 H14 4.4490 -1.4436 -2.9072 H 1 0.0000 46 H15 4.0890 -2.9249 -1.9891 H 1 0.0000 47 H16 4.6215 -0.5928 -0.7066 H 1 0.0000 48 H17 3.3998 -1.7237 -0.0735 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_38 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 132.418514 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0736 4.9396 -0.2013 C.ar 1 0.0000 12 C12 3.8931 5.5644 0.2140 C.ar 1 0.0000 13 C13 3.9401 6.8115 0.8428 C.ar 1 0.0000 14 C14 5.1781 7.4293 1.0563 C.ar 1 0.0000 15 C15 6.3614 6.8134 0.6473 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.0886 1.6221 -0.5250 C.ar 1 0.0000 19 C19 5.0021 0.9015 -0.0196 C.ar 1 0.0000 20 C20 4.3049 1.3692 1.0976 C.ar 1 0.0000 21 C21 4.7039 2.5638 1.7068 C.ar 1 0.0000 22 C22 5.7868 3.2914 1.2101 C.ar 1 0.0000 23 O1 3.2426 0.6697 1.5950 O.3 1 0.0000 24 C23 2.4262 1.6417 2.2265 C.3 1 0.0000 25 C24 1.0839 1.0236 2.5798 C.3 1 0.0000 26 N1 0.3161 1.9601 3.3962 N.4 1 0.0000 27 C25 -0.8227 1.2605 3.9876 C.3 1 0.0000 28 C26 -2.0425 1.8276 3.2751 C.3 1 0.0000 29 C27 -1.6077 3.2437 2.9236 C.3 1 0.0000 30 C28 -0.1419 3.0638 2.5578 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.2726 2.4819 1.5498 H 1 0.0000 37 H6 2.9158 1.9918 3.1359 H 1 0.0000 38 H7 1.2443 0.1010 3.1399 H 1 0.0000 39 H8 0.5334 0.8021 1.6658 H 1 0.0000 40 H9 0.9088 2.3272 4.1406 H 1 0.0000 41 H10 -0.8772 1.4559 5.0583 H 1 0.0000 42 H11 -0.7422 0.1864 3.8164 H 1 0.0000 43 H12 -2.9106 1.8370 3.9336 H 1 0.0000 44 H13 -2.2739 1.2540 2.3779 H 1 0.0000 45 H14 -1.7212 3.9128 3.7747 H 1 0.0000 46 H15 -2.1791 3.6304 2.0785 H 1 0.0000 47 H16 0.4220 3.9715 2.7748 H 1 0.0000 48 H17 -0.0373 2.8132 1.5022 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_39 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 133.228269 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0969 4.8645 -0.0279 C.ar 1 0.0000 12 C12 3.9153 5.4877 0.3866 C.ar 1 0.0000 13 C13 3.9384 6.8085 0.8425 C.ar 1 0.0000 14 C14 5.1539 7.5020 0.8836 C.ar 1 0.0000 15 C15 6.3382 6.8886 0.4739 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9275 1.7680 -0.6562 C.ar 1 0.0000 19 C19 4.8410 1.0491 -0.1484 C.ar 1 0.0000 20 C20 4.3038 1.3728 1.1004 C.ar 1 0.0000 21 C21 4.8632 2.4212 1.8389 C.ar 1 0.0000 22 C22 5.9476 3.1458 1.3411 C.ar 1 0.0000 23 O1 3.2423 0.6745 1.6010 O.3 1 0.0000 24 C23 2.5142 1.6155 2.3719 C.3 1 0.0000 25 C24 1.6967 2.5029 1.4483 C.3 1 0.0000 26 N1 0.6449 3.1656 2.2147 N.4 1 0.0000 27 C25 -0.2788 3.8245 1.2933 C.3 1 0.0000 28 C26 -0.0359 5.3135 1.4948 C.3 1 0.0000 29 C27 0.4053 5.3960 2.9497 C.3 1 0.0000 30 C28 1.2500 4.1416 3.1158 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.2082 2.2295 2.9454 H 1 0.0000 37 H6 1.8466 1.0876 3.0537 H 1 0.0000 38 H7 1.2451 1.8934 0.6640 H 1 0.0000 39 H8 2.3451 3.2532 0.9966 H 1 0.0000 40 H9 0.1357 2.4726 2.7629 H 1 0.0000 41 H10 -1.3094 3.5665 1.5357 H 1 0.0000 42 H11 -0.0628 3.5355 0.2640 H 1 0.0000 43 H12 -0.9493 5.8845 1.3301 H 1 0.0000 44 H13 0.7445 5.6771 0.8268 H 1 0.0000 45 H14 -0.4509 5.3852 3.6217 H 1 0.0000 46 H15 0.9970 6.2949 3.1291 H 1 0.0000 47 H16 1.2133 3.7879 4.1467 H 1 0.0000 48 H17 2.2849 4.3350 2.8334 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_40 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 134.940993 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0681 5.0883 -0.4322 C.ar 1 0.0000 12 C12 3.8891 5.7150 -0.0155 C.ar 1 0.0000 13 C13 3.9427 6.8155 0.8441 C.ar 1 0.0000 14 C14 5.1854 7.2841 1.2870 C.ar 1 0.0000 15 C15 6.3670 6.6648 0.8783 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.6319 3.4022 1.0425 C.ar 1 0.0000 19 C19 4.5630 2.6682 1.5657 C.ar 1 0.0000 20 C20 4.3289 1.3597 1.1344 C.ar 1 0.0000 21 C21 5.1722 0.7909 0.1738 C.ar 1 0.0000 22 C22 6.2426 1.5146 -0.3547 C.ar 1 0.0000 23 O1 3.2867 0.6379 1.6425 O.3 1 0.0000 24 C23 3.0174 1.2214 2.9061 C.3 1 0.0000 25 C24 1.9468 0.4131 3.6197 C.3 1 0.0000 26 N1 0.6301 0.9560 3.2965 N.4 1 0.0000 27 C25 -0.3529 0.4266 4.2397 C.3 1 0.0000 28 C26 -1.2140 -0.5205 3.4160 C.3 1 0.0000 29 C27 -1.1567 0.0878 2.0214 C.3 1 0.0000 30 C28 0.2792 0.5824 1.9297 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.6681 2.2442 2.7667 H 1 0.0000 37 H6 3.9286 1.2268 3.5053 H 1 0.0000 38 H7 2.1074 0.4680 4.6975 H 1 0.0000 39 H8 2.0005 -0.6265 3.2974 H 1 0.0000 40 H9 0.6541 1.9728 3.3712 H 1 0.0000 41 H10 -0.9569 1.2329 4.6550 H 1 0.0000 42 H11 0.1442 -0.1107 5.0482 H 1 0.0000 43 H12 -2.2370 -0.5445 3.7905 H 1 0.0000 44 H13 -0.8020 -1.5294 3.4212 H 1 0.0000 45 H14 -1.8627 0.9102 1.9216 H 1 0.0000 46 H15 -1.3632 -0.6634 1.2576 H 1 0.0000 47 H16 0.3465 1.4448 1.2658 H 1 0.0000 48 H17 0.9357 -0.2087 1.5673 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_41 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 135.410965 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3667 6.7723 0.7214 C.ar 1 0.0000 12 C12 5.1866 7.3831 1.1580 C.ar 1 0.0000 13 C13 3.9476 6.7977 0.8837 C.ar 1 0.0000 14 C14 3.8968 5.5966 0.1663 C.ar 1 0.0000 15 C15 5.0683 4.9804 -0.2751 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8665 3.2242 1.2824 C.ar 1 0.0000 19 C19 4.7982 2.4870 1.8024 C.ar 1 0.0000 20 C20 4.3312 1.3539 1.1310 C.ar 1 0.0000 21 C21 4.9407 0.9641 -0.0665 C.ar 1 0.0000 22 C22 6.0084 1.6924 -0.5941 C.ar 1 0.0000 23 O1 3.2884 0.6299 1.6346 O.3 1 0.0000 24 C23 3.4573 -0.6743 1.1052 C.3 1 0.0000 25 C24 3.5198 -1.6790 2.2434 C.3 1 0.0000 26 N1 4.7824 -1.5244 2.9609 N.4 1 0.0000 27 C25 5.1441 -2.7992 3.5776 C.3 1 0.0000 28 C26 4.9685 -2.5737 5.0727 C.3 1 0.0000 29 C27 5.2546 -1.0868 5.2320 C.3 1 0.0000 30 C28 4.6322 -0.4891 3.9789 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.3833 -0.7164 0.5321 H 1 0.0000 37 H6 2.6156 -0.9141 0.4546 H 1 0.0000 38 H7 3.4533 -2.6906 1.8398 H 1 0.0000 39 H8 2.6894 -1.5060 2.9274 H 1 0.0000 40 H9 5.5139 -1.2481 2.3061 H 1 0.0000 41 H10 6.1775 -3.0561 3.3461 H 1 0.0000 42 H11 4.4835 -3.5936 3.2283 H 1 0.0000 43 H12 5.6776 -3.1719 5.6442 H 1 0.0000 44 H13 3.9536 -2.8140 5.3886 H 1 0.0000 45 H14 6.3253 -0.8939 5.2694 H 1 0.0000 46 H15 4.7823 -0.6913 6.1325 H 1 0.0000 47 H16 5.1589 0.4192 3.6846 H 1 0.0000 48 H17 3.5788 -0.2625 4.1437 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_42 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 136.328035 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3675 6.7614 0.7396 C.ar 1 0.0000 12 C12 5.1873 7.3721 1.1760 C.ar 1 0.0000 13 C13 3.9474 6.7974 0.8836 C.ar 1 0.0000 14 C14 3.8959 5.6073 0.1482 C.ar 1 0.0000 15 C15 5.0675 4.9913 -0.2932 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.7078 3.3525 1.1314 C.ar 1 0.0000 19 C19 4.6392 2.6173 1.6536 C.ar 1 0.0000 20 C20 4.3298 1.3577 1.1335 C.ar 1 0.0000 21 C21 5.0973 0.8391 0.0850 C.ar 1 0.0000 22 C22 6.1668 1.5643 -0.4434 C.ar 1 0.0000 23 O1 3.2875 0.6351 1.6401 O.3 1 0.0000 24 C23 2.4195 0.4215 0.5397 C.3 1 0.0000 25 C24 1.4813 1.6082 0.3968 C.3 1 0.0000 26 N1 1.8736 2.4022 -0.7645 N.4 1 0.0000 27 C25 1.1817 3.6890 -0.7228 C.3 1 0.0000 28 C26 0.1776 3.6298 -1.8653 C.3 1 0.0000 29 C27 0.8561 2.7110 -2.8720 C.3 1 0.0000 30 C28 1.5272 1.6754 -1.9820 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 1.8371 -0.4841 0.7072 H 1 0.0000 37 H6 3.0085 0.3120 -0.3716 H 1 0.0000 38 H7 1.5369 2.2260 1.2944 H 1 0.0000 39 H8 0.4603 1.2509 0.2648 H 1 0.0000 40 H9 2.8808 2.5611 -0.7431 H 1 0.0000 41 H10 1.8863 4.5068 -0.8719 H 1 0.0000 42 H11 0.6706 3.8172 0.2320 H 1 0.0000 43 H12 0.0098 4.6192 -2.2899 H 1 0.0000 44 H13 -0.7720 3.2127 -1.5311 H 1 0.0000 45 H14 1.5895 3.2524 -3.4670 H 1 0.0000 46 H15 0.1236 2.2455 -3.5332 H 1 0.0000 47 H16 2.4229 1.2796 -2.4619 H 1 0.0000 48 H17 0.8415 0.8579 -1.7593 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_43 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 136.477499 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0662 5.0379 -0.3642 C.ar 1 0.0000 12 C12 3.8868 5.6640 0.0520 C.ar 1 0.0000 13 C13 3.9418 6.8143 0.8436 C.ar 1 0.0000 14 C14 5.1867 7.3335 1.2190 C.ar 1 0.0000 15 C15 6.3688 6.7152 0.8103 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.2431 1.5128 -0.3558 C.ar 1 0.0000 19 C19 5.1571 0.7901 0.1476 C.ar 1 0.0000 20 C20 4.3065 1.3653 1.0955 C.ar 1 0.0000 21 C21 4.5516 2.6699 1.5376 C.ar 1 0.0000 22 C22 5.6326 3.4006 1.0412 C.ar 1 0.0000 23 O1 3.2440 0.6642 1.5901 O.3 1 0.0000 24 C23 3.7776 -0.5941 1.9667 C.3 1 0.0000 25 C24 2.8184 -1.2862 2.9204 C.3 1 0.0000 26 N1 3.2610 -1.0738 4.2959 N.4 1 0.0000 27 C25 2.5333 -1.9815 5.1806 C.3 1 0.0000 28 C26 1.6047 -1.0824 5.9846 C.3 1 0.0000 29 C27 2.3695 0.2325 6.0483 C.3 1 0.0000 30 C28 3.0113 0.3145 4.6713 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.7383 -0.4480 2.4600 H 1 0.0000 37 H6 3.9151 -1.2110 1.0780 H 1 0.0000 38 H7 2.8009 -2.3559 2.7060 H 1 0.0000 39 H8 1.8177 -0.8742 2.7927 H 1 0.0000 40 H9 4.2602 -1.2661 4.3650 H 1 0.0000 41 H10 3.2234 -2.5086 5.8389 H 1 0.0000 42 H11 1.9600 -2.7042 4.5988 H 1 0.0000 43 H12 1.4370 -1.4862 6.9827 H 1 0.0000 44 H13 0.6476 -0.9556 5.4791 H 1 0.0000 45 H14 3.1237 0.2114 6.8329 H 1 0.0000 46 H15 1.6927 1.0715 6.2171 H 1 0.0000 47 H16 3.9457 0.8749 4.7162 H 1 0.0000 48 H17 2.3354 0.7891 3.9599 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_44 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 137.046151 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3602 6.5962 0.9589 C.ar 1 0.0000 12 C12 5.1784 7.2050 1.3937 C.ar 1 0.0000 13 C13 3.9448 6.7935 0.8819 C.ar 1 0.0000 14 C14 3.9014 5.7690 -0.0712 C.ar 1 0.0000 15 C15 5.0748 5.1566 -0.5126 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.5592 3.4417 0.9459 C.ar 1 0.0000 19 C19 4.4899 2.7087 1.4700 C.ar 1 0.0000 20 C20 4.3279 1.3617 1.1352 C.ar 1 0.0000 21 C21 5.2437 0.7530 0.2701 C.ar 1 0.0000 22 C22 6.3151 1.4753 -0.2583 C.ar 1 0.0000 23 O1 3.2857 0.6409 1.6446 O.3 1 0.0000 24 C23 3.2164 1.0112 3.0113 C.3 1 0.0000 25 C24 4.3624 0.3638 3.7704 C.3 1 0.0000 26 N1 4.3620 0.8389 5.1514 N.4 1 0.0000 27 C25 5.6143 0.4468 5.7950 C.3 1 0.0000 28 C26 5.2173 -0.6216 6.8038 C.3 1 0.0000 29 C27 3.7951 -0.2284 7.1791 C.3 1 0.0000 30 C28 3.2224 0.2612 5.8573 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.2678 0.6765 3.4305 H 1 0.0000 37 H6 3.2899 2.0959 3.0979 H 1 0.0000 38 H7 5.3086 0.6285 3.2958 H 1 0.0000 39 H8 4.2410 -0.7191 3.7584 H 1 0.0000 40 H9 4.2829 1.8556 5.1610 H 1 0.0000 41 H10 6.0694 1.3001 6.2972 H 1 0.0000 42 H11 6.3111 0.0418 5.0601 H 1 0.0000 43 H12 5.8719 -0.5995 7.6747 H 1 0.0000 44 H13 5.2446 -1.6140 6.3547 H 1 0.0000 45 H14 3.7898 0.5626 7.9268 H 1 0.0000 46 H15 3.2374 -1.0877 7.5548 H 1 0.0000 47 H16 2.4532 1.0150 6.0280 H 1 0.0000 48 H17 2.8001 -0.5686 5.2905 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_45 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 140.019203 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0669 5.0027 -0.3113 C.ar 1 0.0000 12 C12 3.8871 5.6284 0.1046 C.ar 1 0.0000 13 C13 3.9412 6.8134 0.8433 C.ar 1 0.0000 14 C14 5.1856 7.3679 1.1661 C.ar 1 0.0000 15 C15 6.3682 6.7504 0.7574 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1542 1.5718 -0.4587 C.ar 1 0.0000 19 C19 5.0678 0.8504 0.0458 C.ar 1 0.0000 20 C20 4.3055 1.3676 1.0966 C.ar 1 0.0000 21 C21 4.6392 2.6127 1.6405 C.ar 1 0.0000 22 C22 5.7214 3.3417 1.1440 C.ar 1 0.0000 23 O1 3.2431 0.6675 1.5928 O.3 1 0.0000 24 C23 3.5882 -0.6964 1.4181 C.3 1 0.0000 25 C24 3.0346 -1.1934 0.0932 C.3 1 0.0000 26 N1 1.6732 -1.6850 0.2878 N.4 1 0.0000 27 C25 1.3204 -2.5736 -0.8177 C.3 1 0.0000 28 C26 0.2781 -1.8062 -1.6186 C.3 1 0.0000 29 C27 -0.4005 -0.9442 -0.5628 C.3 1 0.0000 30 C28 0.7566 -0.5503 0.3432 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 3.1658 -1.2850 2.2322 H 1 0.0000 37 H6 4.6739 -0.7994 1.4199 H 1 0.0000 38 H7 3.6624 -2.0027 -0.2827 H 1 0.0000 39 H8 3.0264 -0.3759 -0.6273 H 1 0.0000 40 H9 1.6208 -2.2024 1.1651 H 1 0.0000 41 H10 0.9044 -3.5072 -0.4397 H 1 0.0000 42 H11 2.1966 -2.7866 -1.4312 H 1 0.0000 43 H12 -0.4342 -2.4856 -2.0857 H 1 0.0000 44 H13 0.7483 -1.1904 -2.3850 H 1 0.0000 45 H14 -1.1524 -1.5106 -0.0163 H 1 0.0000 46 H15 -0.8637 -0.0652 -1.0134 H 1 0.0000 47 H16 0.4071 -0.3875 1.3632 H 1 0.0000 48 H17 1.2420 0.3538 -0.0244 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_46 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 141.688334 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3347 6.8953 0.4544 C.ar 1 0.0000 12 C12 5.1562 7.5084 0.8921 C.ar 1 0.0000 13 C13 3.9502 6.8023 0.8843 C.ar 1 0.0000 14 C14 3.9305 5.4774 0.4323 C.ar 1 0.0000 15 C15 5.1004 4.8575 -0.0080 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.9070 3.1866 1.3140 C.ar 1 0.0000 19 C19 4.8386 2.4491 1.8333 C.ar 1 0.0000 20 C20 4.3314 1.3530 1.1303 C.ar 1 0.0000 21 C21 4.9007 1.0008 -0.0983 C.ar 1 0.0000 22 C22 5.9680 1.7299 -0.6257 C.ar 1 0.0000 23 O1 3.2885 0.6287 1.6331 O.3 1 0.0000 24 C23 3.3310 0.8472 3.0332 C.3 1 0.0000 25 C24 2.4461 2.0303 3.3885 C.3 1 0.0000 26 N1 1.8725 1.8283 4.7163 N.4 1 0.0000 27 C25 0.8120 2.8097 4.9362 C.3 1 0.0000 28 C26 1.3693 3.7579 5.9884 C.3 1 0.0000 29 C27 2.3089 2.8678 6.7902 C.3 1 0.0000 30 C28 2.9219 1.9768 5.7201 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 4.3564 1.0562 3.3371 H 1 0.0000 37 H6 2.9724 -0.0432 3.5508 H 1 0.0000 38 H7 1.6426 2.1167 2.6554 H 1 0.0000 39 H8 3.0407 2.9435 3.3844 H 1 0.0000 40 H9 1.4796 0.8891 4.7775 H 1 0.0000 41 H10 -0.0918 2.3209 5.2989 H 1 0.0000 42 H11 0.5910 3.3467 4.0130 H 1 0.0000 43 H12 0.5735 4.1543 6.6183 H 1 0.0000 44 H13 1.9102 4.5829 5.5253 H 1 0.0000 45 H14 1.7622 2.2799 7.5253 H 1 0.0000 46 H15 3.0742 3.4598 7.2944 H 1 0.0000 47 H16 3.1946 1.0072 6.1379 H 1 0.0000 48 H17 3.8040 2.4481 5.2866 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_47 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 143.657411 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3667 6.7723 0.7214 C.ar 1 0.0000 12 C12 5.1866 7.3831 1.1580 C.ar 1 0.0000 13 C13 3.9476 6.7977 0.8837 C.ar 1 0.0000 14 C14 3.8968 5.5966 0.1663 C.ar 1 0.0000 15 C15 5.0683 4.9804 -0.2751 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1800 1.5536 -0.4304 C.ar 1 0.0000 19 C19 5.0937 0.8318 0.0737 C.ar 1 0.0000 20 C20 4.3058 1.3670 1.0963 C.ar 1 0.0000 21 C21 4.6138 2.6304 1.6122 C.ar 1 0.0000 22 C22 5.6956 3.3599 1.1158 C.ar 1 0.0000 23 O1 3.2433 0.6666 1.5920 O.3 1 0.0000 24 C23 3.3052 0.8508 2.9963 C.3 1 0.0000 25 C24 4.4091 -0.0194 3.5733 C.3 1 0.0000 26 N1 4.7327 0.4354 4.9229 N.4 1 0.0000 27 C25 5.9448 -0.2411 5.3804 C.3 1 0.0000 28 C26 5.4732 -1.1930 6.4706 C.3 1 0.0000 29 C27 4.2561 -0.4813 7.0454 C.3 1 0.0000 30 C28 3.6141 0.1353 5.8115 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.3510 0.5701 3.4417 H 1 0.0000 37 H6 3.5153 1.8980 3.2164 H 1 0.0000 38 H7 5.2968 0.0538 2.9432 H 1 0.0000 39 H8 4.0742 -1.0557 3.6094 H 1 0.0000 40 H9 4.8930 1.4425 4.9130 H 1 0.0000 41 H10 6.6569 0.4800 5.7809 H 1 0.0000 42 H11 6.4065 -0.7934 4.5611 H 1 0.0000 43 H12 6.2421 -1.3286 7.2307 H 1 0.0000 44 H13 5.2004 -2.1621 6.0535 H 1 0.0000 45 H14 4.5497 0.2852 7.7603 H 1 0.0000 46 H15 3.5803 -1.1890 7.5280 H 1 0.0000 47 H16 3.0759 1.0467 6.0738 H 1 0.0000 48 H17 2.9289 -0.5702 5.3416 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_48 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 147.975418 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.1030 5.3095 -0.6563 C.ar 1 0.0000 12 C12 3.9258 5.9378 -0.2372 C.ar 1 0.0000 13 C13 3.9457 6.8195 0.8469 C.ar 1 0.0000 14 C14 5.1527 7.0668 1.5117 C.ar 1 0.0000 15 C15 6.3321 6.4436 1.1024 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8129 3.2710 1.2363 C.ar 1 0.0000 19 C19 4.7445 2.5345 1.7571 C.ar 1 0.0000 20 C20 4.3308 1.3551 1.1319 C.ar 1 0.0000 21 C21 4.9936 0.9184 -0.0202 C.ar 1 0.0000 22 C22 6.0618 1.6457 -0.5482 C.ar 1 0.0000 23 O1 3.2882 0.6315 1.6366 O.3 1 0.0000 24 C23 3.0313 1.1973 2.9108 C.3 1 0.0000 25 C24 4.0191 0.6391 3.9215 C.3 1 0.0000 26 N1 3.5616 0.9506 5.2730 N.4 1 0.0000 27 C25 2.7078 2.1361 5.2303 C.3 1 0.0000 28 C26 3.5217 3.2284 5.9095 C.3 1 0.0000 29 C27 4.3787 2.4526 6.9004 C.3 1 0.0000 30 C28 4.7199 1.1861 6.1295 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.0161 0.9497 3.2200 H 1 0.0000 37 H6 3.1408 2.2810 2.8558 H 1 0.0000 38 H7 4.9999 1.0883 3.7579 H 1 0.0000 39 H8 4.0904 -0.4417 3.8019 H 1 0.0000 40 H9 3.0265 0.1639 5.6405 H 1 0.0000 41 H10 1.7781 1.9572 5.7698 H 1 0.0000 42 H11 2.4841 2.4088 4.1982 H 1 0.0000 43 H12 2.8730 3.9366 6.4241 H 1 0.0000 44 H13 4.1409 3.7614 5.1884 H 1 0.0000 45 H14 3.8216 2.2229 7.8069 H 1 0.0000 46 H15 5.2801 3.0102 7.1591 H 1 0.0000 47 H16 4.8698 0.3496 6.8127 H 1 0.0000 48 H17 5.6180 1.3319 5.5291 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_49 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 148.670081 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 5.0935 4.8716 -0.0475 C.ar 1 0.0000 12 C12 3.9120 5.4950 0.3671 C.ar 1 0.0000 13 C13 3.9386 6.8088 0.8426 C.ar 1 0.0000 14 C14 5.1573 7.4952 0.9032 C.ar 1 0.0000 15 C15 6.3415 6.8814 0.4936 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 5.8800 3.2119 1.2932 C.ar 1 0.0000 19 C19 4.8116 2.4746 1.8130 C.ar 1 0.0000 20 C20 4.3313 1.3536 1.1308 C.ar 1 0.0000 21 C21 4.9273 0.9761 -0.0773 C.ar 1 0.0000 22 C22 5.9949 1.7047 -0.6049 C.ar 1 0.0000 23 O1 3.2884 0.6295 1.6341 O.3 1 0.0000 24 C23 2.2458 1.5710 1.8248 C.3 1 0.0000 25 C24 0.9350 0.8366 2.0509 C.3 1 0.0000 26 N1 0.0148 1.6981 2.7884 N.4 1 0.0000 27 C25 0.2646 3.0914 2.4243 C.3 1 0.0000 28 C26 0.8825 3.7153 3.6676 C.3 1 0.0000 29 C27 0.2664 2.9062 4.8007 C.3 1 0.0000 30 C28 0.2161 1.5006 4.2206 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.1607 2.2025 0.9407 H 1 0.0000 37 H6 2.4701 2.1903 2.6939 H 1 0.0000 38 H7 1.1215 -0.0717 2.6260 H 1 0.0000 39 H8 0.4949 0.5733 1.0894 H 1 0.0000 40 H9 -0.9458 1.4546 2.5474 H 1 0.0000 41 H10 -0.6682 3.5919 2.1658 H 1 0.0000 42 H11 0.9550 3.1483 1.5819 H 1 0.0000 43 H12 0.6167 4.7688 3.7498 H 1 0.0000 44 H13 1.9676 3.6147 3.6585 H 1 0.0000 45 H14 -0.7313 3.2668 5.0444 H 1 0.0000 46 H15 0.8935 2.9410 5.6928 H 1 0.0000 47 H16 -0.6120 0.9370 4.6514 H 1 0.0000 48 H17 1.1519 0.9739 4.4078 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh4_2_50 49 53 0 0 0 SMALL NO_CHARGES VDW energy = 149.180446 @ATOM 1 C1 11.1482 2.9977 -1.6242 C.ar 1 0.0000 2 C2 11.1083 1.6672 -2.0327 C.ar 1 0.0000 3 C3 9.9215 0.9480 -1.9349 C.ar 1 0.0000 4 C4 8.7723 1.5554 -1.4210 C.ar 1 0.0000 5 C5 8.7894 2.8940 -0.9983 C.ar 1 0.0000 6 C6 9.9944 3.6179 -1.1229 C.ar 1 0.0000 7 C7 10.0534 5.0479 -0.6532 C.3 1 0.0000 8 C8 8.7174 5.7619 -0.8698 C.3 1 0.0000 9 C9 7.5301 4.9271 -0.4314 C.2 1 0.0000 10 C10 6.3160 5.5630 0.0070 C.ar 1 0.0000 11 C11 6.3648 6.6379 0.9112 C.ar 1 0.0000 12 C12 5.1834 7.2472 1.3465 C.ar 1 0.0000 13 C13 3.9454 6.7944 0.8824 C.ar 1 0.0000 14 C14 3.8972 5.7281 -0.0235 C.ar 1 0.0000 15 C15 5.0702 5.1148 -0.4649 C.ar 1 0.0000 16 C16 7.5928 3.5766 -0.4452 C.2 1 0.0000 17 C17 6.4840 2.8270 0.0830 C.ar 1 0.0000 18 C18 6.1928 1.5449 -0.4160 C.ar 1 0.0000 19 C19 5.1066 0.8229 0.0880 C.ar 1 0.0000 20 C20 4.3059 1.3666 1.0961 C.ar 1 0.0000 21 C21 4.6012 2.6389 1.5977 C.ar 1 0.0000 22 C22 5.6828 3.3686 1.1013 C.ar 1 0.0000 23 O1 3.2434 0.6661 1.5916 O.3 1 0.0000 24 C23 2.3474 1.6521 2.0762 C.3 1 0.0000 25 C24 1.1915 1.8087 1.1025 C.3 1 0.0000 26 N1 1.6157 2.6286 -0.0293 N.4 1 0.0000 27 C25 0.4471 3.2855 -0.6116 C.3 1 0.0000 28 C26 0.2490 2.6073 -1.9598 C.3 1 0.0000 29 C27 1.6628 2.1981 -2.3498 C.3 1 0.0000 30 C28 2.2697 1.7783 -1.0193 C.3 1 0.0000 31 O2 12.1721 1.0997 -2.5025 O.3 1 0.0000 32 H1 10.8300 5.5722 -1.2100 H 1 0.0000 33 H2 10.2949 5.0623 0.4096 H 1 0.0000 34 H3 8.6113 5.9888 -1.9306 H 1 0.0000 35 H4 8.7213 6.6898 -0.2979 H 1 0.0000 36 H5 2.8716 2.6025 2.1740 H 1 0.0000 37 H6 1.9634 1.3466 3.0502 H 1 0.0000 38 H7 0.3537 2.2925 1.6072 H 1 0.0000 39 H8 0.8817 0.8272 0.7446 H 1 0.0000 40 H9 2.2745 3.3374 0.2925 H 1 0.0000 41 H10 0.6328 4.3515 -0.7408 H 1 0.0000 42 H11 -0.4279 3.1419 0.0233 H 1 0.0000 43 H12 -0.1725 3.3000 -2.6877 H 1 0.0000 44 H13 -0.4004 1.7370 -1.8689 H 1 0.0000 45 H14 2.2084 3.0337 -2.7845 H 1 0.0000 46 H15 1.6491 1.3662 -3.0555 H 1 0.0000 47 H16 3.3471 1.9462 -1.0190 H 1 0.0000 48 H17 2.0645 0.7269 -0.8180 H 1 0.0000 49 H18 11.9004 0.1929 -2.7140 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 10 15 ar 17 9 16 2 18 5 16 1 19 16 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 17 22 ar 26 20 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 2 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 24 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 46 27 42 1 47 28 43 1 48 28 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 31 49 1 @MOLECULE ERinh8_1_1 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 33.993245 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8393 1.4033 -8.9238 C.3 1 0.0000 11 C9 -1.2697 0.1226 -9.5116 C.3 1 0.0000 12 C10 -2.3915 -0.6913 -10.1360 C.3 1 0.0000 13 C11 -1.9241 -2.1235 -10.3417 C.3 1 0.0000 14 C12 -0.7655 -2.1411 -11.3251 C.3 1 0.0000 15 N2 -0.6986 -3.4478 -11.9753 N.4 1 0.0000 16 C13 0.2004 -3.3664 -13.1249 C.3 1 0.0000 17 C14 1.1507 -4.5451 -12.9604 C.3 1 0.0000 18 C15 1.2142 -4.7272 -11.4514 C.3 1 0.0000 19 C16 -0.2148 -4.4354 -11.0170 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.3942 0.8004 -5.5413 C.ar 1 0.0000 23 C20 -1.0605 -0.2383 -4.6655 C.ar 1 0.0000 24 C21 -0.3146 0.0247 -3.5134 C.ar 1 0.0000 25 C22 0.0969 1.3352 -3.2443 C.ar 1 0.0000 26 C23 -0.2299 2.3778 -4.1123 C.ar 1 0.0000 27 O2 -0.0044 -0.9316 -2.6986 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.0161 1.6381 -7.8187 H 1 0.0000 32 H3 -0.1754 2.7255 -9.2187 H 1 0.0000 33 H4 -2.3750 1.9509 -9.6985 H 1 0.0000 34 H5 -2.5248 1.1581 -8.1121 H 1 0.0000 35 H6 -0.7954 -0.4600 -8.7213 H 1 0.0000 36 H7 -0.5310 0.3696 -10.2741 H 1 0.0000 37 H8 -2.6628 -0.2556 -11.0990 H 1 0.0000 38 H9 -3.2578 -0.6832 -9.4756 H 1 0.0000 39 H10 -2.7457 -2.7200 -10.7370 H 1 0.0000 40 H11 -1.5983 -2.5401 -9.3877 H 1 0.0000 41 H12 0.1668 -1.9530 -10.7918 H 1 0.0000 42 H13 -0.9153 -1.3676 -12.0773 H 1 0.0000 43 H14 -1.6291 -3.7160 -12.2947 H 1 0.0000 44 H15 0.7503 -2.4260 -13.1158 H 1 0.0000 45 H16 -0.3594 -3.4516 -14.0558 H 1 0.0000 46 H17 2.1348 -4.3134 -13.3684 H 1 0.0000 47 H18 0.7550 -5.4372 -13.4476 H 1 0.0000 48 H19 1.9144 -4.0247 -11.0002 H 1 0.0000 49 H20 1.5036 -5.7474 -11.1906 H 1 0.0000 50 H21 -0.2328 -4.0308 -10.0050 H 1 0.0000 51 H22 -0.8221 -5.3393 -11.0573 H 1 0.0000 52 H23 0.5042 -0.5038 -1.9914 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_2 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 34.255153 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.8122 2.2955 -8.3258 C.3 1 0.0000 11 C9 1.3792 1.1981 -9.2115 C.3 1 0.0000 12 C10 2.8980 1.2477 -9.1705 C.3 1 0.0000 13 C11 3.4645 0.1496 -10.0567 C.3 1 0.0000 14 C12 4.9430 -0.0313 -9.7551 C.3 1 0.0000 15 N2 5.7087 1.0159 -10.4272 N.4 1 0.0000 16 C13 7.0055 1.1600 -9.7686 C.3 1 0.0000 17 C14 8.0239 1.1184 -10.9003 C.3 1 0.0000 18 C15 7.3450 0.2410 -11.9412 C.3 1 0.0000 19 C16 5.8849 0.6552 -11.8296 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.2833 2.3864 -4.0800 C.ar 1 0.0000 23 C20 0.0713 1.3429 -3.2182 C.ar 1 0.0000 24 C21 -0.2747 0.0251 -3.5288 C.ar 1 0.0000 25 C22 -0.9801 -0.2415 -4.7080 C.ar 1 0.0000 26 C23 -1.3393 0.7924 -5.5734 C.ar 1 0.0000 27 O2 0.0521 -0.9446 -2.7365 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.0315 2.4381 -9.4123 H 1 0.0000 32 H3 -1.0621 1.2866 -8.0554 H 1 0.0000 33 H4 1.1383 2.1368 -7.2983 H 1 0.0000 34 H5 1.1683 3.2653 -8.6743 H 1 0.0000 35 H6 1.0389 1.3470 -10.2366 H 1 0.0000 36 H7 1.0366 0.2277 -8.8523 H 1 0.0000 37 H8 3.2380 1.0984 -8.1445 H 1 0.0000 38 H9 3.2400 2.2174 -9.5302 H 1 0.0000 39 H10 3.3379 0.4263 -11.1029 H 1 0.0000 40 H11 2.9360 -0.7843 -9.8610 H 1 0.0000 41 H12 5.2703 -1.0075 -10.1142 H 1 0.0000 42 H13 5.1052 0.0325 -8.6799 H 1 0.0000 43 H14 5.2016 1.8985 -10.3676 H 1 0.0000 44 H15 7.1742 0.3409 -9.0703 H 1 0.0000 45 H16 7.0616 2.1091 -9.2364 H 1 0.0000 46 H17 8.9618 0.6744 -10.5657 H 1 0.0000 47 H18 8.2135 2.1184 -11.2925 H 1 0.0000 48 H19 7.4737 -0.8157 -11.7085 H 1 0.0000 49 H20 7.7355 0.4435 -12.9408 H 1 0.0000 50 H21 5.2298 -0.1732 -12.0992 H 1 0.0000 51 H22 5.6757 1.5081 -12.4747 H 1 0.0000 52 H23 -0.2937 -1.7447 -3.1630 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_3 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 34.551857 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8430 1.4341 -8.9629 C.3 1 0.0000 11 C9 -1.2711 0.2640 -9.7465 C.3 1 0.0000 12 C10 -2.4076 -0.5507 -10.3426 C.3 1 0.0000 13 C11 -1.8399 -1.7754 -11.0425 C.3 1 0.0000 14 C12 -2.9657 -2.5362 -11.7233 C.3 1 0.0000 15 N2 -3.6517 -3.3725 -10.7412 N.4 1 0.0000 16 C13 -4.9388 -3.7976 -11.2881 C.3 1 0.0000 17 C14 -4.9748 -5.3049 -11.0729 C.3 1 0.0000 18 C15 -3.5057 -5.6955 -11.1319 C.3 1 0.0000 19 C16 -2.8195 -4.5304 -10.4335 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.3203 2.3909 -4.0599 C.ar 1 0.0000 23 C20 0.0345 1.3477 -3.1978 C.ar 1 0.0000 24 C21 -0.2746 0.0256 -3.5283 C.ar 1 0.0000 25 C22 -0.9432 -0.2457 -4.7276 C.ar 1 0.0000 26 C23 -1.3024 0.7879 -5.5935 C.ar 1 0.0000 27 O2 0.0527 -0.9438 -2.7358 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.0435 1.6166 -7.8101 H 1 0.0000 32 H3 -0.1453 2.7249 -9.1991 H 1 0.0000 33 H4 -2.4451 2.0547 -9.6259 H 1 0.0000 34 H5 -2.4663 1.0589 -8.1510 H 1 0.0000 35 H6 -0.6836 -0.3672 -9.0792 H 1 0.0000 36 H7 -0.6333 0.6393 -10.5468 H 1 0.0000 37 H8 -2.9522 0.0605 -11.0641 H 1 0.0000 38 H9 -3.0838 -0.8667 -9.5491 H 1 0.0000 39 H10 -1.3563 -2.4204 -10.3096 H 1 0.0000 40 H11 -1.1092 -1.4613 -11.7889 H 1 0.0000 41 H12 -2.5535 -3.1663 -12.5120 H 1 0.0000 42 H13 -3.6724 -1.8293 -12.1563 H 1 0.0000 43 H14 -3.8096 -2.8353 -9.8891 H 1 0.0000 44 H15 -5.0017 -3.5600 -12.3495 H 1 0.0000 45 H16 -5.7588 -3.3143 -10.7579 H 1 0.0000 46 H17 -5.5431 -5.7986 -11.8615 H 1 0.0000 47 H18 -5.4082 -5.5508 -10.1026 H 1 0.0000 48 H19 -3.1661 -5.7922 -12.1628 H 1 0.0000 49 H20 -3.3267 -6.6326 -10.6005 H 1 0.0000 50 H21 -1.8098 -4.3925 -10.8204 H 1 0.0000 51 H22 -2.7763 -4.6973 -9.3576 H 1 0.0000 52 H23 -0.2644 -1.7474 -3.1778 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_4 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 38.557829 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.7607 1.1938 -8.6240 C.3 1 0.0000 11 C9 -2.8370 1.7406 -9.5475 C.3 1 0.0000 12 C10 -3.7085 0.5979 -10.0428 C.3 1 0.0000 13 C11 -4.8719 1.1593 -10.8449 C.3 1 0.0000 14 C12 -5.6588 0.0154 -11.4630 C.3 1 0.0000 15 N2 -6.3526 -0.7229 -10.4104 N.4 1 0.0000 16 C13 -7.7124 -1.0258 -10.8529 C.3 1 0.0000 17 C14 -7.8847 -2.5160 -10.5899 C.3 1 0.0000 18 C15 -6.4708 -3.0570 -10.7395 C.3 1 0.0000 19 C16 -5.6216 -1.9529 -10.1265 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.2812 1.5146 -5.3486 C.ar 1 0.0000 23 C20 0.6197 0.4649 -4.4879 C.ar 1 0.0000 24 C21 -0.2981 0.0104 -3.5372 C.ar 1 0.0000 25 C22 -1.5576 0.6151 -3.4524 C.ar 1 0.0000 26 C23 -1.9042 1.6635 -4.3055 C.ar 1 0.0000 27 O2 0.0085 -0.9614 -2.7395 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.1657 1.8118 -7.9121 H 1 0.0000 32 H3 -0.4134 2.7022 -9.3403 H 1 0.0000 33 H4 -2.2096 0.9085 -7.6731 H 1 0.0000 34 H5 -1.2963 0.3205 -9.0829 H 1 0.0000 35 H6 -2.3680 2.2346 -10.3989 H 1 0.0000 36 H7 -3.4517 2.4585 -9.0044 H 1 0.0000 37 H8 -4.0925 0.0382 -9.1885 H 1 0.0000 38 H9 -3.1168 -0.0631 -10.6751 H 1 0.0000 39 H10 -4.4898 1.8061 -11.6341 H 1 0.0000 40 H11 -5.5232 1.7352 -10.1862 H 1 0.0000 41 H12 -4.9759 -0.6543 -11.9865 H 1 0.0000 42 H13 -6.3869 0.4144 -12.1682 H 1 0.0000 43 H14 -6.3932 -0.1527 -9.5661 H 1 0.0000 44 H15 -7.8278 -0.8076 -11.9141 H 1 0.0000 45 H16 -8.4387 -0.4486 -10.2816 H 1 0.0000 46 H17 -8.5557 -2.9668 -11.3215 H 1 0.0000 47 H18 -8.2692 -2.6936 -9.5847 H 1 0.0000 48 H19 -6.2185 -3.2120 -11.7882 H 1 0.0000 49 H20 -6.3492 -3.9950 -10.1936 H 1 0.0000 50 H21 -4.6339 -1.9286 -10.5870 H 1 0.0000 51 H22 -5.5174 -2.0984 -9.0516 H 1 0.0000 52 H23 -0.7776 -1.0887 -2.1850 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_5 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 39.003555 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7545 2.5625 -8.6812 C.3 1 0.0000 11 C9 1.4557 1.2873 -9.1198 C.3 1 0.0000 12 C10 0.6870 0.6557 -10.2691 C.3 1 0.0000 13 C11 1.5915 -0.3169 -11.0093 C.3 1 0.0000 14 C12 0.7739 -1.0918 -12.0294 C.3 1 0.0000 15 N2 0.3800 -0.1992 -13.1170 N.4 1 0.0000 16 C13 0.5591 -0.8893 -14.3930 C.3 1 0.0000 17 C14 -0.7588 -0.6926 -15.1305 C.3 1 0.0000 18 C15 -1.7728 -0.5917 -14.0010 C.3 1 0.0000 19 C16 -1.0146 0.1887 -12.9370 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.2653 1.4865 -5.3760 C.ar 1 0.0000 23 C20 0.6035 0.4369 -4.5151 C.ar 1 0.0000 24 C21 -0.2988 0.0103 -3.5369 C.ar 1 0.0000 25 C22 -1.5423 0.6430 -3.4250 C.ar 1 0.0000 26 C23 -1.8884 1.6916 -4.2781 C.ar 1 0.0000 27 O2 0.0075 -0.9613 -2.7389 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.2667 2.2385 -9.3214 H 1 0.0000 32 H3 -0.7857 1.2945 -7.8913 H 1 0.0000 33 H4 1.2343 2.9494 -7.7827 H 1 0.0000 34 H5 0.8192 3.3057 -9.4763 H 1 0.0000 35 H6 1.4959 0.5891 -8.2832 H 1 0.0000 36 H7 2.4689 1.5230 -9.4452 H 1 0.0000 37 H8 0.3541 1.4364 -10.9549 H 1 0.0000 38 H9 -0.1780 0.1214 -9.8779 H 1 0.0000 39 H10 2.0374 -1.0110 -10.2975 H 1 0.0000 40 H11 2.3803 0.2371 -11.5198 H 1 0.0000 41 H12 -0.1184 -1.4948 -11.5495 H 1 0.0000 42 H13 1.3718 -1.9101 -12.4287 H 1 0.0000 43 H14 0.9664 0.6348 -13.1008 H 1 0.0000 44 H15 0.7542 -1.9490 -14.2317 H 1 0.0000 45 H16 1.3827 -0.4491 -14.9544 H 1 0.0000 46 H17 -0.9758 -1.5438 -15.7764 H 1 0.0000 47 H18 -0.7410 0.2213 -15.7256 H 1 0.0000 48 H19 -2.0562 -1.5794 -13.6382 H 1 0.0000 49 H20 -2.6662 -0.0520 -14.3221 H 1 0.0000 50 H21 -1.3641 -0.0825 -11.9408 H 1 0.0000 51 H22 -1.1371 1.2613 -13.0851 H 1 0.0000 52 H23 -0.7665 -1.0668 -2.1632 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_6 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 39.543735 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7730 2.5218 -8.6209 C.3 1 0.0000 11 C9 1.4108 1.2919 -9.2460 C.3 1 0.0000 12 C10 0.5580 0.8150 -10.4104 C.3 1 0.0000 13 C11 1.3584 -0.1615 -11.2577 C.3 1 0.0000 14 C12 0.6958 -0.3126 -12.6171 C.3 1 0.0000 15 N2 -0.4854 -1.1632 -12.4911 N.4 1 0.0000 16 C13 -1.3788 -0.9143 -13.6208 C.3 1 0.0000 17 C14 -1.7089 -2.2966 -14.1683 C.3 1 0.0000 18 C15 -0.4651 -3.1053 -13.8320 C.3 1 0.0000 19 C16 -0.0687 -2.5609 -12.4673 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.1669 1.3485 -5.5025 C.ar 1 0.0000 23 C20 0.5032 0.2993 -4.6403 C.ar 1 0.0000 24 C21 -0.3023 0.0103 -3.5356 C.ar 1 0.0000 25 C22 -1.4469 0.7802 -3.2983 C.ar 1 0.0000 26 C23 -1.7901 1.8295 -4.1516 C.ar 1 0.0000 27 O2 0.0026 -0.9601 -2.7356 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.2317 2.2740 -9.3418 H 1 0.0000 32 H3 -0.8340 1.2883 -7.9141 H 1 0.0000 33 H4 1.2590 2.7386 -7.6701 H 1 0.0000 34 H5 0.8904 3.3736 -9.2914 H 1 0.0000 35 H6 1.4807 0.5002 -8.4994 H 1 0.0000 36 H7 2.4092 1.5425 -9.6044 H 1 0.0000 37 H8 0.2662 1.6713 -11.0206 H 1 0.0000 38 H9 -0.3337 0.3188 -10.0290 H 1 0.0000 39 H10 1.3925 -1.1301 -10.7600 H 1 0.0000 40 H11 2.3732 0.2168 -11.3873 H 1 0.0000 41 H12 1.3986 -0.7684 -13.3152 H 1 0.0000 42 H13 0.4003 0.6678 -12.9885 H 1 0.0000 43 H14 -0.9719 -0.9419 -11.6228 H 1 0.0000 44 H15 -0.8801 -0.3106 -14.3783 H 1 0.0000 45 H16 -2.2840 -0.4066 -13.2888 H 1 0.0000 46 H17 -1.8734 -2.2611 -15.2455 H 1 0.0000 47 H18 -2.5912 -2.7105 -13.6784 H 1 0.0000 48 H19 0.3223 -2.9385 -14.5666 H 1 0.0000 49 H20 -0.6926 -4.1721 -13.7785 H 1 0.0000 50 H21 1.0087 -2.6390 -12.3216 H 1 0.0000 51 H22 -0.5825 -3.1014 -11.6727 H 1 0.0000 52 H23 -0.6957 -0.9588 -2.0617 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_7 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 39.742530 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8344 1.6129 -9.1713 C.3 1 0.0000 11 C9 -2.7475 0.8608 -8.2168 C.3 1 0.0000 12 C10 -3.6767 -0.0430 -9.0107 C.3 1 0.0000 13 C11 -4.9172 -0.3447 -8.1847 C.3 1 0.0000 14 C12 -4.5017 -0.7915 -6.7928 C.3 1 0.0000 15 N2 -3.8702 -2.1066 -6.8719 N.4 1 0.0000 16 C13 -3.0449 -2.3150 -5.6836 C.3 1 0.0000 17 C14 -3.4582 -3.6832 -5.1574 C.3 1 0.0000 18 C15 -4.9120 -3.7934 -5.5914 C.3 1 0.0000 19 C16 -4.9053 -3.1304 -6.9613 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.9439 1.5788 -4.3906 C.ar 1 0.0000 23 C20 -1.5956 0.5460 -3.5135 C.ar 1 0.0000 24 C21 -0.2936 0.0384 -3.5053 C.ar 1 0.0000 25 C22 0.6580 0.5708 -4.3829 C.ar 1 0.0000 26 C23 0.3201 1.6001 -5.2623 C.ar 1 0.0000 27 O2 0.0350 -0.9155 -2.6949 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.2048 1.5074 -7.7808 H 1 0.0000 32 H3 0.0097 2.7059 -9.0790 H 1 0.0000 33 H4 -1.4181 0.9168 -9.8988 H 1 0.0000 34 H5 -2.4053 2.3829 -9.6907 H 1 0.0000 35 H6 -3.3389 1.5744 -7.6424 H 1 0.0000 36 H7 -2.1454 0.2577 -7.5372 H 1 0.0000 37 H8 -3.1613 -0.9755 -9.2463 H 1 0.0000 38 H9 -3.9678 0.4558 -9.9344 H 1 0.0000 39 H10 -5.4892 -1.1376 -8.6656 H 1 0.0000 40 H11 -5.5317 0.5533 -8.1105 H 1 0.0000 41 H12 -5.3819 -0.8495 -6.1518 H 1 0.0000 42 H13 -3.7964 -0.0736 -6.3759 H 1 0.0000 43 H14 -3.2804 -2.1505 -7.7024 H 1 0.0000 44 H15 -3.2409 -1.5429 -4.9403 H 1 0.0000 45 H16 -1.9873 -2.3078 -5.9455 H 1 0.0000 46 H17 -3.3694 -3.7274 -4.0717 H 1 0.0000 47 H18 -2.8535 -4.4730 -5.6050 H 1 0.0000 48 H19 -5.5691 -3.2649 -4.9012 H 1 0.0000 49 H20 -5.2230 -4.8379 -5.6620 H 1 0.0000 50 H21 -5.8749 -2.6800 -7.1739 H 1 0.0000 51 H22 -4.6633 -3.8545 -7.7387 H 1 0.0000 52 H23 0.9722 -1.0885 -2.8776 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_8 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 40.493307 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8368 1.3881 -8.9041 C.3 1 0.0000 11 C9 -1.2564 0.1683 -9.6009 C.3 1 0.0000 12 C10 -2.3502 -0.5334 -10.3893 C.3 1 0.0000 13 C11 -3.5400 -0.7972 -9.4801 C.3 1 0.0000 14 C12 -4.4270 -1.8621 -10.1038 C.3 1 0.0000 15 N2 -5.6406 -2.0141 -9.3047 N.4 1 0.0000 16 C13 -6.6748 -2.6500 -10.1188 C.3 1 0.0000 17 C14 -7.1991 -3.7928 -9.2593 C.3 1 0.0000 18 C15 -5.9894 -4.1739 -8.4193 C.3 1 0.0000 19 C16 -5.3425 -2.8269 -8.1307 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.7358 2.3794 -3.9091 C.ar 1 0.0000 23 C20 -0.3796 1.3394 -3.0439 C.ar 1 0.0000 24 C21 -0.2743 0.0306 -3.5223 C.ar 1 0.0000 25 C22 -0.5298 -0.2308 -4.8734 C.ar 1 0.0000 26 C23 -0.8869 0.7995 -5.7441 C.ar 1 0.0000 27 O2 0.0566 -0.9353 -2.7272 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.0027 1.6491 -7.8233 H 1 0.0000 32 H3 -0.1906 2.7255 -9.2282 H 1 0.0000 33 H4 -2.4413 1.9559 -9.6107 H 1 0.0000 34 H5 -2.4596 1.0681 -8.0683 H 1 0.0000 35 H6 -0.8502 -0.5163 -8.8558 H 1 0.0000 36 H7 -0.4619 0.4806 -10.2787 H 1 0.0000 37 H8 -1.9692 -1.4810 -10.7735 H 1 0.0000 38 H9 -2.6614 0.0979 -11.2208 H 1 0.0000 39 H10 -4.1104 0.1225 -9.3530 H 1 0.0000 40 H11 -3.1852 -1.1423 -8.5081 H 1 0.0000 41 H12 -3.8903 -2.8108 -10.1326 H 1 0.0000 42 H13 -4.6934 -1.5654 -11.1174 H 1 0.0000 43 H14 -5.9666 -1.0958 -9.0046 H 1 0.0000 44 H15 -6.2513 -3.0312 -11.0474 H 1 0.0000 45 H16 -7.4723 -1.9432 -10.3457 H 1 0.0000 46 H17 -7.5250 -4.6292 -9.8781 H 1 0.0000 47 H18 -8.0259 -3.4611 -8.6300 H 1 0.0000 48 H19 -5.3144 -4.8241 -8.9750 H 1 0.0000 49 H20 -6.2934 -4.6698 -7.4950 H 1 0.0000 50 H21 -4.2657 -2.9383 -8.0030 H 1 0.0000 51 H22 -5.7698 -2.3782 -7.2343 H 1 0.0000 52 H23 0.0613 -1.7293 -3.2852 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_9 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 40.506545 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8339 1.3730 -8.8843 C.3 1 0.0000 11 C9 -1.2556 0.0754 -9.4246 C.3 1 0.0000 12 C10 0.0419 0.3666 -10.1610 C.3 1 0.0000 13 C11 0.4253 -0.8376 -11.0067 C.3 1 0.0000 14 C12 1.7483 -0.5657 -11.7034 C.3 1 0.0000 15 N2 2.0819 -1.6924 -12.5716 N.4 1 0.0000 16 C13 3.0362 -1.2502 -13.5866 C.3 1 0.0000 17 C14 4.1569 -2.2806 -13.5426 C.3 1 0.0000 18 C15 4.1393 -2.7459 -12.0944 C.3 1 0.0000 19 C16 2.6535 -2.7654 -11.7654 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.4935 2.3993 -3.9813 C.ar 1 0.0000 23 C20 -0.1379 1.3574 -3.1180 C.ar 1 0.0000 24 C21 -0.2741 0.0278 -3.5258 C.ar 1 0.0000 25 C22 -0.7706 -0.2525 -4.8041 C.ar 1 0.0000 26 C23 -1.1292 0.7796 -5.6720 C.ar 1 0.0000 27 O2 0.0549 -0.9402 -2.7324 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.0106 1.6601 -7.8281 H 1 0.0000 32 H3 -0.2059 2.7253 -9.2375 H 1 0.0000 33 H4 -2.3781 1.8853 -9.6772 H 1 0.0000 34 H5 -2.5135 1.1537 -8.0604 H 1 0.0000 35 H6 -1.9683 -0.3811 -10.1120 H 1 0.0000 36 H7 -1.0599 -0.6074 -8.5978 H 1 0.0000 37 H8 0.8324 0.5685 -9.4365 H 1 0.0000 38 H9 -0.0924 1.2348 -10.8051 H 1 0.0000 39 H10 -0.3482 -1.0181 -11.7525 H 1 0.0000 40 H11 0.5246 -1.7148 -10.3661 H 1 0.0000 41 H12 2.5327 -0.4380 -10.9569 H 1 0.0000 42 H13 1.6650 0.3416 -12.3005 H 1 0.0000 43 H14 1.2359 -2.0297 -13.0301 H 1 0.0000 44 H15 3.4177 -0.2580 -13.3478 H 1 0.0000 45 H16 2.5687 -1.2332 -14.5706 H 1 0.0000 46 H17 5.1152 -1.8266 -13.7963 H 1 0.0000 47 H18 3.9540 -3.1080 -14.2238 H 1 0.0000 48 H19 4.6761 -2.0489 -11.4514 H 1 0.0000 49 H20 4.5765 -3.7418 -11.9963 H 1 0.0000 50 H21 2.4935 -2.5764 -10.7039 H 1 0.0000 51 H22 2.2118 -3.7246 -12.0340 H 1 0.0000 52 H23 -0.1280 -1.7499 -3.2349 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_10 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 40.848704 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.8051 2.2132 -8.2319 C.3 1 0.0000 11 C9 1.4339 3.3357 -9.0411 C.3 1 0.0000 12 C10 2.9194 3.0645 -9.2151 C.3 1 0.0000 13 C11 3.5038 2.5820 -7.8969 C.3 1 0.0000 14 C12 5.0212 2.6193 -7.9724 C.3 1 0.0000 15 N2 5.5025 1.4376 -8.6841 N.4 1 0.0000 16 C13 6.8746 1.6716 -9.1302 C.3 1 0.0000 17 C14 7.6485 0.4431 -8.6701 C.3 1 0.0000 18 C15 6.8948 0.0098 -7.4218 C.3 1 0.0000 19 C16 5.4445 0.2848 -7.7922 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.3579 2.3945 -4.0407 C.ar 1 0.0000 23 C20 -0.0029 1.3516 -3.1784 C.ar 1 0.0000 24 C21 -0.2744 0.0261 -3.5277 C.ar 1 0.0000 25 C22 -0.9057 -0.2489 -4.7463 C.ar 1 0.0000 26 C23 -1.2648 0.7843 -5.6126 C.ar 1 0.0000 27 O2 0.0532 -0.9430 -2.7351 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.9571 2.4867 -9.4236 H 1 0.0000 32 H3 -1.1314 1.2970 -8.1113 H 1 0.0000 33 H4 1.1769 1.2544 -8.5920 H 1 0.0000 34 H5 1.0661 2.3321 -7.1800 H 1 0.0000 35 H6 1.2968 4.2819 -8.5168 H 1 0.0000 36 H7 0.9565 3.3900 -10.0195 H 1 0.0000 37 H8 3.4223 3.9834 -9.5209 H 1 0.0000 38 H9 3.0627 2.2998 -9.9775 H 1 0.0000 39 H10 3.1742 1.5611 -7.7060 H 1 0.0000 40 H11 3.1634 3.2310 -7.0891 H 1 0.0000 41 H12 5.4352 2.6292 -6.9637 H 1 0.0000 42 H13 5.3369 3.5170 -8.5026 H 1 0.0000 43 H14 4.9100 1.2655 -9.4959 H 1 0.0000 44 H15 7.2784 2.5735 -8.6714 H 1 0.0000 45 H16 6.9140 1.7661 -10.2149 H 1 0.0000 46 H17 8.6820 0.6982 -8.4345 H 1 0.0000 47 H18 7.6303 -0.3379 -9.4312 H 1 0.0000 48 H19 7.1984 0.5974 -6.5558 H 1 0.0000 49 H20 7.0532 -1.0508 -7.2155 H 1 0.0000 50 H21 4.8588 0.5156 -6.9024 H 1 0.0000 51 H22 5.0075 -0.5736 -8.3018 H 1 0.0000 52 H23 -0.2347 -1.7493 -3.1919 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_11 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 41.189743 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7672 2.5356 -8.6410 C.3 1 0.0000 11 C9 1.4044 1.3171 -9.2887 C.3 1 0.0000 12 C10 2.8523 1.6255 -9.6340 C.3 1 0.0000 13 C11 3.6017 0.3257 -9.8812 C.3 1 0.0000 14 C12 3.0193 -0.3700 -11.1004 C.3 1 0.0000 15 N2 3.9392 -1.4110 -11.5527 N.4 1 0.0000 16 C13 3.2269 -2.3285 -12.4399 C.3 1 0.0000 17 C14 4.1145 -2.4467 -13.6719 C.3 1 0.0000 18 C15 4.8142 -1.0969 -13.7220 C.3 1 0.0000 19 C16 5.0589 -0.7901 -12.2516 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.1152 1.0984 -5.6906 C.ar 1 0.0000 23 C20 0.2182 0.0507 -4.8254 C.ar 1 0.0000 24 C21 -0.3084 0.0116 -3.5316 C.ar 1 0.0000 25 C22 -1.1706 1.0298 -3.1085 C.ar 1 0.0000 26 C23 -1.5082 2.0796 -3.9635 C.ar 1 0.0000 27 O2 -0.0052 -0.9559 -2.7274 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.2436 2.2622 -9.3352 H 1 0.0000 32 H3 -0.8180 1.2901 -7.9063 H 1 0.0000 33 H4 1.2663 2.7462 -7.6956 H 1 0.0000 34 H5 0.8678 3.3951 -9.3042 H 1 0.0000 35 H6 0.8604 1.0639 -10.1991 H 1 0.0000 36 H7 1.3662 0.4758 -8.5967 H 1 0.0000 37 H8 3.3167 2.1607 -8.8042 H 1 0.0000 38 H9 2.8889 2.2421 -10.5312 H 1 0.0000 39 H10 3.5018 -0.3218 -9.0106 H 1 0.0000 40 H11 4.6567 0.5418 -10.0545 H 1 0.0000 41 H12 2.8738 0.3579 -11.8991 H 1 0.0000 42 H13 2.0615 -0.8187 -10.8399 H 1 0.0000 43 H14 4.2900 -1.9276 -10.7466 H 1 0.0000 44 H15 2.2514 -1.9236 -12.7072 H 1 0.0000 45 H16 3.0995 -3.3003 -11.9639 H 1 0.0000 46 H17 3.5174 -2.6116 -14.5692 H 1 0.0000 47 H18 4.8342 -3.2585 -13.5587 H 1 0.0000 48 H19 4.1775 -0.3412 -14.1814 H 1 0.0000 49 H20 5.7556 -1.1624 -14.2716 H 1 0.0000 50 H21 5.0697 0.2865 -12.0813 H 1 0.0000 51 H22 6.0041 -1.2194 -11.9204 H 1 0.0000 52 H23 -0.4859 -0.7607 -1.9073 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_12 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 41.247000 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7401 2.5886 -8.7213 C.3 1 0.0000 11 C9 1.4437 1.3323 -9.2082 C.3 1 0.0000 12 C10 0.6734 0.7407 -10.3775 C.3 1 0.0000 13 C11 1.5280 -0.3114 -11.0665 C.3 1 0.0000 14 C12 0.9341 -0.6333 -12.4279 C.3 1 0.0000 15 N2 -0.3175 -1.3663 -12.2520 N.4 1 0.0000 16 C13 -1.1524 -1.1818 -13.4375 C.3 1 0.0000 17 C14 -1.5804 -2.5884 -13.8351 C.3 1 0.0000 18 C15 -0.4195 -3.4483 -13.3588 C.3 1 0.0000 19 C16 -0.0203 -2.7802 -12.0510 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.0528 1.2304 -5.5988 C.ar 1 0.0000 23 C20 0.3877 0.1818 -4.7354 C.ar 1 0.0000 24 C21 -0.3052 0.0107 -3.5340 C.ar 1 0.0000 25 C22 -1.3354 0.8979 -3.2014 C.ar 1 0.0000 26 C23 -1.6761 1.9476 -4.0553 C.ar 1 0.0000 27 O2 -0.0013 -0.9585 -2.7321 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.2890 2.2146 -9.3068 H 1 0.0000 32 H3 -0.7532 1.2997 -7.8771 H 1 0.0000 33 H4 1.2435 2.9640 -7.8309 H 1 0.0000 34 H5 0.7695 3.3484 -9.5027 H 1 0.0000 35 H6 1.4884 0.6042 -8.3978 H 1 0.0000 36 H7 2.4552 1.5828 -9.5278 H 1 0.0000 37 H8 0.4284 1.5321 -11.0877 H 1 0.0000 38 H9 -0.2447 0.2813 -10.0131 H 1 0.0000 39 H10 1.5524 -1.2146 -10.4575 H 1 0.0000 40 H11 2.5422 0.0697 -11.1926 H 1 0.0000 41 H12 1.6362 -1.2449 -12.9953 H 1 0.0000 42 H13 0.7407 0.2925 -12.9683 H 1 0.0000 43 H14 -0.8098 -1.0061 -11.4350 H 1 0.0000 44 H15 -0.5822 -0.7133 -14.2390 H 1 0.0000 45 H16 -2.0215 -0.5681 -13.2024 H 1 0.0000 46 H17 -1.7087 -2.6671 -14.9149 H 1 0.0000 47 H18 -2.5087 -2.8700 -13.3363 H 1 0.0000 48 H19 0.4010 -3.4325 -14.0758 H 1 0.0000 49 H20 -0.7371 -4.4798 -13.1921 H 1 0.0000 50 H21 1.0419 -2.9261 -11.8546 H 1 0.0000 51 H22 -0.6013 -3.1805 -11.2206 H 1 0.0000 52 H23 -0.6117 -0.8657 -1.9834 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_13 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 41.630895 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8084 1.2863 -8.7646 C.3 1 0.0000 11 C9 -2.6859 1.9051 -9.8404 C.3 1 0.0000 12 C10 -3.5948 0.8382 -10.4289 C.3 1 0.0000 13 C11 -3.9979 1.2383 -11.8394 C.3 1 0.0000 14 C12 -4.7394 2.5642 -11.7966 C.3 1 0.0000 15 N2 -6.0196 2.3844 -11.1158 N.4 1 0.0000 16 C13 -6.5959 3.6954 -10.8232 C.3 1 0.0000 17 C14 -8.0273 3.6151 -11.3374 C.3 1 0.0000 18 C15 -7.9237 2.6267 -12.4891 C.3 1 0.0000 19 C16 -6.9133 1.6127 -11.9723 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.1254 2.3539 -4.1814 C.ar 1 0.0000 23 C20 0.2280 1.3092 -3.3207 C.ar 1 0.0000 24 C21 -0.2758 0.0228 -3.5311 C.ar 1 0.0000 25 C22 -1.1378 -0.2108 -4.6088 C.ar 1 0.0000 26 C23 -1.4972 0.8248 -5.4721 C.ar 1 0.0000 27 O2 0.0490 -0.9480 -2.7394 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.0864 1.7284 -7.8622 H 1 0.0000 32 H3 -0.3000 2.7192 -9.2893 H 1 0.0000 33 H4 -2.4138 1.0640 -7.8864 H 1 0.0000 34 H5 -1.3642 0.3650 -9.1423 H 1 0.0000 35 H6 -2.0564 2.3201 -10.6280 H 1 0.0000 36 H7 -3.2917 2.6989 -9.4033 H 1 0.0000 37 H8 -4.4877 0.7407 -9.8094 H 1 0.0000 38 H9 -3.0662 -0.1139 -10.4585 H 1 0.0000 39 H10 -4.6470 0.4721 -12.2622 H 1 0.0000 40 H11 -3.1051 1.3402 -12.4575 H 1 0.0000 41 H12 -4.9154 2.9152 -12.8138 H 1 0.0000 42 H13 -4.1410 3.2982 -11.2583 H 1 0.0000 43 H14 -5.8715 1.8799 -10.2421 H 1 0.0000 44 H15 -6.0457 4.4804 -11.3409 H 1 0.0000 45 H16 -6.5834 3.8888 -9.7510 H 1 0.0000 46 H17 -8.3720 4.5886 -11.6869 H 1 0.0000 47 H18 -8.7008 3.2466 -10.5626 H 1 0.0000 48 H19 -7.5640 3.1149 -13.3945 H 1 0.0000 49 H20 -8.8876 2.1539 -12.6890 H 1 0.0000 50 H21 -6.3623 1.1649 -12.7993 H 1 0.0000 51 H22 -7.4109 0.8293 -11.4013 H 1 0.0000 52 H23 -0.4191 -1.7233 -3.0877 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_14 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 41.732471 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8455 1.4975 -9.0403 C.3 1 0.0000 11 C9 -1.2965 0.2553 -9.7228 C.3 1 0.0000 12 C10 0.0550 0.5726 -10.3421 C.3 1 0.0000 13 C11 0.5467 -0.6319 -11.1290 C.3 1 0.0000 14 C12 -0.5768 -1.1538 -12.0095 C.3 1 0.0000 15 N2 -0.0130 -1.9472 -13.0990 N.4 1 0.0000 16 C13 -1.0310 -2.8701 -13.5974 C.3 1 0.0000 17 C14 -1.0251 -2.6776 -15.1082 C.3 1 0.0000 18 C15 -0.6008 -1.2256 -15.2679 C.3 1 0.0000 19 C16 0.4310 -1.0531 -14.1626 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.9853 1.4105 -4.5759 C.ar 1 0.0000 23 C20 -1.6395 0.3777 -3.6978 C.ar 1 0.0000 24 C21 -0.2979 0.0374 -3.5048 C.ar 1 0.0000 25 C22 0.6961 0.7374 -4.1983 C.ar 1 0.0000 26 C23 0.3614 1.7682 -5.0771 C.ar 1 0.0000 27 O2 0.0282 -0.9157 -2.6925 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.1003 1.5750 -7.7960 H 1 0.0000 32 H3 -0.0869 2.7211 -9.1578 H 1 0.0000 33 H4 -2.3324 2.1323 -9.7800 H 1 0.0000 34 H5 -2.5697 1.2050 -8.2795 H 1 0.0000 35 H6 -1.9870 -0.0650 -10.5035 H 1 0.0000 36 H7 -1.1826 -0.5424 -8.9888 H 1 0.0000 37 H8 0.7699 0.8069 -9.5517 H 1 0.0000 38 H9 -0.0427 1.4276 -11.0100 H 1 0.0000 39 H10 0.8600 -1.4136 -10.4377 H 1 0.0000 40 H11 1.3917 -0.3382 -11.7529 H 1 0.0000 41 H12 -1.1344 -0.3132 -12.4234 H 1 0.0000 42 H13 -1.2457 -1.7751 -11.4152 H 1 0.0000 43 H14 0.7839 -2.4810 -12.7531 H 1 0.0000 44 H15 -2.0080 -2.6235 -13.1830 H 1 0.0000 45 H16 -0.7755 -3.8976 -13.3403 H 1 0.0000 46 H17 -2.0179 -2.8437 -15.5270 H 1 0.0000 47 H18 -0.3112 -3.3504 -15.5851 H 1 0.0000 48 H19 -1.4455 -0.5518 -15.1268 H 1 0.0000 49 H20 -0.1569 -1.0517 -16.2504 H 1 0.0000 50 H21 0.4506 -0.0205 -13.8142 H 1 0.0000 51 H22 1.4229 -1.3366 -14.5136 H 1 0.0000 52 H23 0.9969 -0.9585 -2.7316 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_15 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 42.074360 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8136 1.3003 -8.7846 C.3 1 0.0000 11 C9 -1.2093 0.0903 -9.4781 C.3 1 0.0000 12 C10 -2.3118 -0.8949 -9.8309 C.3 1 0.0000 13 C11 -1.7833 -1.9084 -10.8337 C.3 1 0.0000 14 C12 -0.6956 -2.7456 -10.1812 C.3 1 0.0000 15 N2 -0.4550 -3.9424 -10.9840 N.4 1 0.0000 16 C13 0.8802 -4.4584 -10.6880 C.3 1 0.0000 17 C14 0.6712 -5.9404 -10.4058 C.3 1 0.0000 18 C15 -0.7399 -5.9866 -9.8394 C.3 1 0.0000 19 C16 -1.4703 -4.9416 -10.6704 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.6012 0.8653 -5.7775 C.ar 1 0.0000 23 C20 -0.2696 -0.1792 -4.9078 C.ar 1 0.0000 24 C21 -0.3139 0.0155 -3.5247 C.ar 1 0.0000 25 C22 -0.6911 1.2642 -3.0173 C.ar 1 0.0000 26 C23 -1.0225 2.3126 -3.8765 C.ar 1 0.0000 27 O2 -0.0100 -0.9474 -2.7153 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.0743 1.7168 -7.8559 H 1 0.0000 32 H3 -0.2841 2.7208 -9.2812 H 1 0.0000 33 H4 -2.5031 1.8007 -9.4640 H 1 0.0000 34 H5 -2.3520 0.9780 -7.8930 H 1 0.0000 35 H6 -0.4932 -0.3902 -8.8109 H 1 0.0000 36 H7 -0.7008 0.4091 -10.3880 H 1 0.0000 37 H8 -3.1535 -0.3556 -10.2683 H 1 0.0000 38 H9 -2.6393 -1.4122 -8.9299 H 1 0.0000 39 H10 -1.3712 -1.3847 -11.6958 H 1 0.0000 40 H11 -2.5975 -2.5577 -11.1577 H 1 0.0000 41 H12 -1.0135 -3.0380 -9.1800 H 1 0.0000 42 H13 0.2216 -2.1618 -10.1143 H 1 0.0000 43 H14 -0.5113 -3.7041 -11.9738 H 1 0.0000 44 H15 1.3004 -3.9575 -9.8166 H 1 0.0000 45 H16 1.5425 -4.3199 -11.5420 H 1 0.0000 46 H17 1.3969 -6.3058 -9.6788 H 1 0.0000 47 H18 0.7462 -6.5271 -11.3222 H 1 0.0000 48 H19 -0.7474 -5.7245 -8.7817 H 1 0.0000 49 H20 -1.1845 -6.9752 -9.9723 H 1 0.0000 50 H21 -2.2842 -4.4968 -10.0977 H 1 0.0000 51 H22 -1.8684 -5.3843 -11.5831 H 1 0.0000 52 H23 -0.1153 -0.5712 -1.8269 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_16 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 42.497869 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8028 1.2725 -8.7445 C.3 1 0.0000 11 C9 -2.5464 1.7636 -9.9758 C.3 1 0.0000 12 C10 -3.5247 0.6954 -10.4368 C.3 1 0.0000 13 C11 -4.5902 1.3303 -11.3163 C.3 1 0.0000 14 C12 -3.9282 2.2510 -12.3281 C.3 1 0.0000 15 N2 -4.3806 1.9023 -13.6728 N.4 1 0.0000 16 C13 -4.1686 3.0432 -14.5615 C.3 1 0.0000 17 C14 -3.4421 2.4663 -15.7694 C.3 1 0.0000 18 C15 -2.6660 1.2991 -15.1783 C.3 1 0.0000 19 C16 -3.6329 0.7417 -14.1437 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.2653 1.4865 -5.3760 C.ar 1 0.0000 23 C20 0.6035 0.4369 -4.5151 C.ar 1 0.0000 24 C21 -0.2988 0.0103 -3.5369 C.ar 1 0.0000 25 C22 -1.5423 0.6430 -3.4250 C.ar 1 0.0000 26 C23 -1.8884 1.6916 -4.2781 C.ar 1 0.0000 27 O2 0.0075 -0.9613 -2.7389 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.0984 1.7401 -7.8686 H 1 0.0000 32 H3 -0.3160 2.7174 -9.2973 H 1 0.0000 33 H4 -2.4993 1.1848 -7.9113 H 1 0.0000 34 H5 -1.3593 0.2982 -8.9514 H 1 0.0000 35 H6 -1.8319 1.9696 -10.7732 H 1 0.0000 36 H7 -3.0913 2.6756 -9.7317 H 1 0.0000 37 H8 -3.9974 0.2370 -9.5667 H 1 0.0000 38 H9 -2.9911 -0.0658 -11.0047 H 1 0.0000 39 H10 -5.2772 1.9054 -10.6962 H 1 0.0000 40 H11 -5.1413 0.5489 -11.8411 H 1 0.0000 41 H12 -2.8453 2.1376 -12.2687 H 1 0.0000 42 H13 -4.1970 3.2839 -12.1102 H 1 0.0000 43 H14 -5.3744 1.6755 -13.6484 H 1 0.0000 44 H15 -3.5581 3.8017 -14.0728 H 1 0.0000 45 H16 -5.1217 3.4794 -14.8591 H 1 0.0000 46 H17 -2.7681 3.2025 -16.2081 H 1 0.0000 47 H18 -4.1505 2.1248 -16.5252 H 1 0.0000 48 H19 -1.7418 1.6383 -14.7112 H 1 0.0000 49 H20 -2.4352 0.5536 -15.9422 H 1 0.0000 50 H21 -3.0887 0.2753 -13.3225 H 1 0.0000 51 H22 -4.3028 0.0111 -14.5965 H 1 0.0000 52 H23 -0.7665 -1.0668 -2.1632 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_17 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 42.780469 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8368 1.3881 -8.9041 C.3 1 0.0000 11 C9 -1.9473 1.5423 -10.4121 C.3 1 0.0000 12 C10 -0.6182 1.1844 -11.0571 C.3 1 0.0000 13 C11 -0.8694 0.5506 -12.4162 C.3 1 0.0000 14 C12 0.4598 0.2827 -13.1027 C.3 1 0.0000 15 N2 0.2200 -0.3480 -14.3986 N.4 1 0.0000 16 C13 1.4260 -0.2368 -15.2170 C.3 1 0.0000 17 C14 1.6785 -1.6477 -15.7321 C.3 1 0.0000 18 C15 1.1044 -2.5240 -14.6291 C.3 1 0.0000 19 C16 -0.1302 -1.7489 -14.1920 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.9691 0.7882 -5.7243 C.ar 1 0.0000 23 C20 -0.6372 -0.2538 -4.8517 C.ar 1 0.0000 24 C21 -0.3154 0.0194 -3.5195 C.ar 1 0.0000 25 C22 -0.3264 1.3437 -3.0665 C.ar 1 0.0000 26 C23 -0.6549 2.3899 -3.9294 C.ar 1 0.0000 27 O2 -0.0095 -0.9403 -2.7071 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.0027 1.6491 -7.8233 H 1 0.0000 32 H3 -0.1906 2.7255 -9.2282 H 1 0.0000 33 H4 -2.7738 1.6927 -8.4388 H 1 0.0000 34 H5 -1.6314 0.3458 -8.6586 H 1 0.0000 35 H6 -2.2014 2.5748 -10.6536 H 1 0.0000 36 H7 -2.7256 0.8789 -10.7893 H 1 0.0000 37 H8 -0.0846 0.4778 -10.4195 H 1 0.0000 38 H9 -0.0199 2.0862 -11.1818 H 1 0.0000 39 H10 -1.4646 1.2279 -13.0279 H 1 0.0000 40 H11 -1.4075 -0.3891 -12.2852 H 1 0.0000 41 H12 1.0622 -0.3811 -12.4819 H 1 0.0000 42 H13 0.9899 1.2231 -13.2482 H 1 0.0000 43 H14 -0.5504 0.1259 -14.8693 H 1 0.0000 44 H15 2.2666 0.1085 -14.6162 H 1 0.0000 45 H16 1.2643 0.4514 -16.0461 H 1 0.0000 46 H17 2.7454 -1.8309 -15.8622 H 1 0.0000 47 H18 1.1617 -1.8169 -16.6776 H 1 0.0000 48 H19 1.8114 -2.6348 -13.8074 H 1 0.0000 49 H20 0.8338 -3.5104 -15.0118 H 1 0.0000 50 H21 -0.3506 -1.9397 -13.1417 H 1 0.0000 51 H22 -0.9924 -2.0228 -14.7994 H 1 0.0000 52 H23 0.1699 -0.5039 -1.8591 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_18 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 42.816810 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8444 1.5299 -9.0783 C.3 1 0.0000 11 C9 -2.5810 0.6678 -8.0662 C.3 1 0.0000 12 C10 -3.5360 -0.2643 -8.7939 C.3 1 0.0000 13 C11 -4.7352 0.5271 -9.2916 C.3 1 0.0000 14 C12 -5.8743 -0.4273 -9.6100 C.3 1 0.0000 15 N2 -6.9837 0.3184 -10.1996 N.4 1 0.0000 16 C13 -7.8378 -0.6028 -10.9469 C.3 1 0.0000 17 C14 -9.2497 -0.3091 -10.4571 C.3 1 0.0000 18 C15 -9.0266 0.1620 -9.0280 C.3 1 0.0000 19 C16 -7.7414 0.9698 -9.1369 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.6183 1.9975 -4.0175 C.ar 1 0.0000 23 C20 -1.2646 0.9632 -3.1443 C.ar 1 0.0000 24 C21 -0.2831 0.0381 -3.5098 C.ar 1 0.0000 25 C22 0.3415 0.1542 -4.7570 C.ar 1 0.0000 26 C23 -0.0050 1.1815 -5.6354 C.ar 1 0.0000 27 O2 0.0496 -0.9196 -2.7056 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.1295 1.5550 -7.7904 H 1 0.0000 32 H3 -0.0585 2.7178 -9.1361 H 1 0.0000 33 H4 -1.4427 0.8972 -9.8693 H 1 0.0000 34 H5 -2.5344 2.2559 -9.5091 H 1 0.0000 35 H6 -3.1454 1.3075 -7.3871 H 1 0.0000 36 H7 -1.8609 0.0798 -7.4971 H 1 0.0000 37 H8 -3.8738 -1.0439 -8.1093 H 1 0.0000 38 H9 -3.0247 -0.7200 -9.6410 H 1 0.0000 39 H10 -4.4591 1.0769 -10.1909 H 1 0.0000 40 H11 -5.0532 1.2289 -8.5196 H 1 0.0000 41 H12 -6.2096 -0.9119 -8.6926 H 1 0.0000 42 H13 -5.5290 -1.1833 -10.3141 H 1 0.0000 43 H14 -6.6170 1.0267 -10.8348 H 1 0.0000 44 H15 -7.5653 -1.6361 -10.7346 H 1 0.0000 45 H16 -7.7565 -0.4177 -12.0175 H 1 0.0000 46 H17 -9.8664 -1.2078 -10.4812 H 1 0.0000 47 H18 -9.7180 0.4705 -11.0594 H 1 0.0000 48 H19 -8.9047 -0.6827 -8.3505 H 1 0.0000 49 H20 -9.8550 0.7860 -8.6861 H 1 0.0000 50 H21 -7.1896 0.9408 -8.1974 H 1 0.0000 51 H22 -7.9579 2.0052 -9.3988 H 1 0.0000 52 H23 0.7362 -1.4168 -3.1778 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_19 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.107517 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.6571 2.6952 -8.9010 C.3 1 0.0000 11 C9 1.6949 2.5047 -7.8070 C.3 1 0.0000 12 C10 3.0442 3.0062 -8.2955 C.3 1 0.0000 13 C11 4.1395 2.4898 -7.3759 C.3 1 0.0000 14 C12 3.8416 2.9131 -5.9470 C.3 1 0.0000 15 N2 4.9910 2.6069 -5.0988 N.4 1 0.0000 16 C13 4.9305 3.4305 -3.8928 C.3 1 0.0000 17 C14 5.1228 2.4511 -2.7423 C.3 1 0.0000 18 C15 4.5406 1.1574 -3.2915 C.3 1 0.0000 19 C16 4.9666 1.1902 -4.7522 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.0801 1.2560 -5.5790 C.ar 1 0.0000 23 C20 0.4153 0.2072 -4.7158 C.ar 1 0.0000 24 C21 -0.3046 0.0106 -3.5344 C.ar 1 0.0000 25 C22 -1.3621 0.8724 -3.2214 C.ar 1 0.0000 26 C23 -1.7034 1.9220 -4.0751 C.ar 1 0.0000 27 O2 -0.0005 -0.9589 -2.7329 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.3781 2.1039 -9.2304 H 1 0.0000 32 H3 -0.6046 1.3338 -7.8246 H 1 0.0000 33 H4 0.6207 3.7459 -9.1873 H 1 0.0000 34 H5 0.9268 2.0916 -9.7680 H 1 0.0000 35 H6 1.7699 1.4458 -7.5583 H 1 0.0000 36 H7 1.3967 3.0658 -6.9213 H 1 0.0000 37 H8 3.0492 4.0973 -8.2897 H 1 0.0000 38 H9 3.2209 2.6465 -9.3085 H 1 0.0000 39 H10 5.0985 2.9042 -7.6856 H 1 0.0000 40 H11 4.1784 1.4012 -7.4326 H 1 0.0000 41 H12 2.9674 2.3727 -5.5827 H 1 0.0000 42 H13 3.6435 3.9839 -5.9189 H 1 0.0000 43 H14 5.8514 2.8151 -5.6050 H 1 0.0000 44 H15 3.9641 3.9276 -3.8160 H 1 0.0000 45 H16 5.7242 4.1769 -3.8982 H 1 0.0000 46 H17 4.5802 2.7790 -1.8553 H 1 0.0000 47 H18 6.1801 2.3348 -2.5006 H 1 0.0000 48 H19 3.4550 1.1444 -3.1980 H 1 0.0000 49 H20 4.9603 0.2890 -2.7793 H 1 0.0000 50 H21 4.2486 0.6543 -5.3730 H 1 0.0000 51 H22 5.9547 0.7475 -4.8755 H 1 0.0000 52 H23 -0.6319 -0.8859 -1.9996 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_20 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.128958 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7069 2.6382 -8.8015 C.3 1 0.0000 11 C9 1.6938 2.1133 -7.7716 C.3 1 0.0000 12 C10 3.0604 2.7318 -8.0177 C.3 1 0.0000 13 C11 3.4431 2.5495 -9.4779 C.3 1 0.0000 14 C12 4.9287 2.8203 -9.6491 C.3 1 0.0000 15 N2 5.1383 4.2442 -9.9004 N.4 1 0.0000 16 C13 6.5260 4.5864 -9.5947 C.3 1 0.0000 17 C14 7.0175 5.3493 -10.8179 C.3 1 0.0000 18 C15 6.1945 4.7518 -11.9491 C.3 1 0.0000 19 C16 4.8364 4.5333 -11.2979 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.5133 2.3990 -3.9738 C.ar 1 0.0000 23 C20 -0.1576 1.3573 -3.1103 C.ar 1 0.0000 24 C21 -0.2741 0.0280 -3.5255 C.ar 1 0.0000 25 C22 -0.7509 -0.2520 -4.8113 C.ar 1 0.0000 26 C23 -1.1094 0.7799 -5.6795 C.ar 1 0.0000 27 O2 0.0551 -0.9398 -2.7320 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.3310 2.1659 -9.2749 H 1 0.0000 32 H3 -0.6875 1.3128 -7.8515 H 1 0.0000 33 H4 0.7909 3.7227 -8.8643 H 1 0.0000 34 H5 0.9286 2.1998 -9.7749 H 1 0.0000 35 H6 1.7656 1.0287 -7.8576 H 1 0.0000 36 H7 1.3497 2.3765 -6.7713 H 1 0.0000 37 H8 3.8002 2.2403 -7.3839 H 1 0.0000 38 H9 3.0266 3.7946 -7.7810 H 1 0.0000 39 H10 2.8733 3.2462 -10.0920 H 1 0.0000 40 H11 3.2214 1.5272 -9.7869 H 1 0.0000 41 H12 5.3086 2.2431 -10.4926 H 1 0.0000 42 H13 5.4581 2.5290 -8.7427 H 1 0.0000 43 H14 4.5182 4.7893 -9.3021 H 1 0.0000 44 H15 7.1184 3.6850 -9.4412 H 1 0.0000 45 H16 6.5791 5.2127 -8.7047 H 1 0.0000 46 H17 8.0830 5.1839 -10.9793 H 1 0.0000 47 H18 6.8261 6.4182 -10.7147 H 1 0.0000 48 H19 6.6230 3.8104 -12.2918 H 1 0.0000 49 H20 6.1202 5.4450 -12.7896 H 1 0.0000 50 H21 4.3195 3.6933 -11.7619 H 1 0.0000 51 H22 4.2208 5.4287 -11.3806 H 1 0.0000 52 H23 -0.1125 -1.7493 -3.2402 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_21 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.178655 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.8052 2.4054 -8.4616 C.3 1 0.0000 11 C9 1.1566 3.6809 -9.2099 C.3 1 0.0000 12 C10 2.6026 3.6141 -9.6741 C.3 1 0.0000 13 C11 3.5102 3.3970 -8.4737 C.3 1 0.0000 14 C12 4.9505 3.6742 -8.8719 C.3 1 0.0000 15 N2 5.5697 2.4401 -9.3496 N.4 1 0.0000 16 C13 6.6695 2.7733 -10.2528 C.3 1 0.0000 17 C14 7.8510 1.9570 -9.7456 C.3 1 0.0000 18 C15 7.5722 1.8388 -8.2548 C.3 1 0.0000 19 C16 6.0597 1.6768 -8.2072 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.6898 1.9350 -4.0642 C.ar 1 0.0000 23 C20 -1.3369 0.9011 -3.1902 C.ar 1 0.0000 24 C21 -0.2847 0.0384 -3.5088 C.ar 1 0.0000 25 C22 0.4116 0.2166 -4.7099 C.ar 1 0.0000 26 C23 0.0664 1.2440 -5.5887 C.ar 1 0.0000 27 O2 0.0476 -0.9186 -2.7036 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.1298 2.3645 -9.3860 H 1 0.0000 32 H3 -0.9589 1.2812 -7.9842 H 1 0.0000 33 H4 1.2263 1.5489 -8.9873 H 1 0.0000 34 H5 1.2159 2.4502 -7.4526 H 1 0.0000 35 H6 1.0274 4.5374 -8.5478 H 1 0.0000 36 H7 0.5011 3.7876 -10.0742 H 1 0.0000 37 H8 2.8688 4.5508 -10.1665 H 1 0.0000 38 H9 2.7221 2.7880 -10.3741 H 1 0.0000 39 H10 3.4193 2.3664 -8.1319 H 1 0.0000 40 H11 3.2180 4.0739 -7.6699 H 1 0.0000 41 H12 5.5015 4.0458 -8.0074 H 1 0.0000 42 H13 4.9713 4.4220 -9.6638 H 1 0.0000 43 H14 4.8775 1.8859 -9.8531 H 1 0.0000 44 H15 6.8923 3.8389 -10.2090 H 1 0.0000 45 H16 6.4220 2.4952 -11.2768 H 1 0.0000 46 H17 8.7919 2.4767 -9.9279 H 1 0.0000 47 H18 7.8794 0.9748 -10.2192 H 1 0.0000 48 H19 7.8892 2.7359 -7.7237 H 1 0.0000 49 H20 8.0743 0.9675 -7.8291 H 1 0.0000 50 H21 5.6603 2.0785 -7.2760 H 1 0.0000 51 H22 5.7815 0.6272 -8.2987 H 1 0.0000 52 H23 0.7895 -1.3673 -3.1395 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_22 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.182812 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.7903 1.2455 -8.7044 C.3 1 0.0000 11 C9 -1.1605 0.0114 -9.3293 C.3 1 0.0000 12 C10 -0.3240 0.4221 -10.5303 C.3 1 0.0000 13 C11 -0.0859 -0.7883 -11.4193 C.3 1 0.0000 14 C12 0.8912 -0.4203 -12.5237 C.3 1 0.0000 15 N2 0.8683 -1.4522 -13.5577 N.4 1 0.0000 16 C13 1.4318 -0.9078 -14.7916 C.3 1 0.0000 17 C14 2.4636 -1.9364 -15.2355 C.3 1 0.0000 18 C15 2.9271 -2.5471 -13.9217 C.3 1 0.0000 19 C16 1.6442 -2.6014 -13.1048 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.2721 1.0035 -5.7422 C.ar 1 0.0000 23 C20 0.0605 -0.0432 -4.8755 C.ar 1 0.0000 24 C21 -0.3107 0.0127 -3.5294 C.ar 1 0.0000 25 C22 -1.0162 1.1249 -3.0557 C.ar 1 0.0000 26 C23 -1.3515 2.1744 -3.9119 C.ar 1 0.0000 27 O2 -0.0076 -0.9533 -2.7233 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.1217 1.7637 -7.8822 H 1 0.0000 32 H3 -0.3482 2.7132 -9.3125 H 1 0.0000 33 H4 -2.5042 1.6812 -9.4027 H 1 0.0000 34 H5 -2.3058 0.9655 -7.7853 H 1 0.0000 35 H6 -1.9456 -0.6733 -9.6512 H 1 0.0000 36 H7 -0.5251 -0.4839 -8.5951 H 1 0.0000 37 H8 0.6343 0.8152 -10.1872 H 1 0.0000 38 H9 -0.8513 1.1898 -11.0954 H 1 0.0000 39 H10 -1.0304 -1.1059 -11.8602 H 1 0.0000 40 H11 0.3285 -1.6017 -10.8225 H 1 0.0000 41 H12 1.8967 -0.3444 -12.1089 H 1 0.0000 42 H13 0.6051 0.5367 -12.9582 H 1 0.0000 43 H14 -0.0947 -1.7416 -13.7271 H 1 0.0000 44 H15 1.9058 0.0551 -14.6045 H 1 0.0000 45 H16 0.6563 -0.7908 -15.5480 H 1 0.0000 46 H17 3.2920 -1.4580 -15.7586 H 1 0.0000 47 H18 2.0113 -2.6901 -15.8814 H 1 0.0000 48 H19 3.6753 -1.9190 -13.4389 H 1 0.0000 49 H20 3.3370 -3.5475 -14.0763 H 1 0.0000 50 H21 1.8640 -2.5220 -12.0402 H 1 0.0000 51 H22 1.1046 -3.5286 -13.2958 H 1 0.0000 52 H23 -0.3672 -0.6845 -1.8630 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_23 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.197190 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.8116 2.2792 -8.3067 C.3 1 0.0000 11 C9 1.3114 3.7052 -8.4712 C.3 1 0.0000 12 C10 2.8269 3.7007 -8.5888 C.3 1 0.0000 13 C11 3.3014 5.0626 -9.0705 C.3 1 0.0000 14 C12 2.9214 6.1212 -8.0484 C.3 1 0.0000 15 N2 3.9008 7.2048 -8.0826 N.4 1 0.0000 16 C13 3.3981 8.3311 -7.2982 C.3 1 0.0000 17 C14 4.5471 8.7032 -6.3703 C.3 1 0.0000 18 C15 5.2657 7.3782 -6.1650 C.3 1 0.0000 19 C16 5.1652 6.7251 -7.5360 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.5532 2.3976 -3.9596 C.ar 1 0.0000 23 C20 -0.1974 1.3562 -3.0958 C.ar 1 0.0000 24 C21 -0.2741 0.0285 -3.5249 C.ar 1 0.0000 25 C22 -0.7113 -0.2503 -4.8250 C.ar 1 0.0000 26 C23 -1.0695 0.7813 -5.6936 C.ar 1 0.0000 27 O2 0.0555 -0.9390 -2.7311 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.0169 2.4481 -9.4150 H 1 0.0000 32 H3 -1.0763 1.2883 -8.0662 H 1 0.0000 33 H4 1.2248 1.6565 -9.0996 H 1 0.0000 34 H5 1.1283 1.8917 -7.3381 H 1 0.0000 35 H6 1.0166 4.2955 -7.6031 H 1 0.0000 36 H7 0.8775 4.1410 -9.3712 H 1 0.0000 37 H8 3.1328 2.9354 -9.3039 H 1 0.0000 38 H9 3.2666 3.4862 -7.6154 H 1 0.0000 39 H10 2.8308 5.2938 -10.0256 H 1 0.0000 40 H11 4.3851 5.0475 -9.1932 H 1 0.0000 41 H12 2.9067 5.6766 -7.0529 H 1 0.0000 42 H13 1.9337 6.5158 -8.2837 H 1 0.0000 43 H14 4.0426 7.5038 -9.0471 H 1 0.0000 44 H15 2.5206 8.0368 -6.7234 H 1 0.0000 45 H16 3.1434 9.1675 -7.9484 H 1 0.0000 46 H17 4.1737 9.0966 -5.4246 H 1 0.0000 47 H18 5.2039 9.4384 -6.8370 H 1 0.0000 48 H19 4.7695 6.7760 -5.4044 H 1 0.0000 49 H20 6.3082 7.5365 -5.8808 H 1 0.0000 50 H21 5.1572 5.6390 -7.4435 H 1 0.0000 51 H22 5.9977 7.0292 -8.1698 H 1 0.0000 52 H23 -0.0812 -1.7473 -3.2503 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_24 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.265745 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8368 1.3881 -8.9041 C.3 1 0.0000 11 C9 -1.2677 0.0777 -9.4230 C.3 1 0.0000 12 C10 -0.2393 0.3649 -10.5049 C.3 1 0.0000 13 C11 0.0183 -0.9007 -11.3074 C.3 1 0.0000 14 C12 1.4031 -0.8320 -11.9297 C.3 1 0.0000 15 N2 1.5202 0.3890 -12.7234 N.4 1 0.0000 16 C13 2.9347 0.6875 -12.9391 C.3 1 0.0000 17 C14 3.0580 0.9271 -14.4382 C.3 1 0.0000 18 C15 1.9580 0.0506 -15.0178 C.3 1 0.0000 19 C16 0.8377 0.1987 -13.9985 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.9487 0.7904 -5.7297 C.ar 1 0.0000 23 C20 -0.6169 -0.2516 -4.8572 C.ar 1 0.0000 24 C21 -0.3154 0.0191 -3.5198 C.ar 1 0.0000 25 C22 -0.3467 1.3413 -3.0614 C.ar 1 0.0000 26 C23 -0.6752 2.3876 -3.9241 C.ar 1 0.0000 27 O2 -0.0096 -0.9407 -2.7075 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.0027 1.6491 -7.8233 H 1 0.0000 32 H3 -0.1906 2.7255 -9.2282 H 1 0.0000 33 H4 -2.3546 1.9038 -9.7122 H 1 0.0000 34 H5 -2.5382 1.1852 -8.0943 H 1 0.0000 35 H6 -2.0730 -0.5280 -9.8396 H 1 0.0000 36 H7 -0.7933 -0.4624 -8.6037 H 1 0.0000 37 H8 0.6911 0.6972 -10.0417 H 1 0.0000 38 H9 -0.6154 1.1443 -11.1666 H 1 0.0000 39 H10 -0.7300 -0.9898 -12.0944 H 1 0.0000 40 H11 -0.0421 -1.7676 -10.6483 H 1 0.0000 41 H12 1.5559 -1.6991 -12.5729 H 1 0.0000 42 H13 2.1557 -0.8277 -11.1422 H 1 0.0000 43 H14 1.0862 1.1631 -12.2213 H 1 0.0000 44 H15 3.5552 -0.1539 -12.6328 H 1 0.0000 45 H16 3.2277 1.5773 -12.3828 H 1 0.0000 46 H17 4.0377 0.6187 -14.8037 H 1 0.0000 47 H18 2.8925 1.9775 -14.6810 H 1 0.0000 48 H19 2.2833 -0.9864 -15.0978 H 1 0.0000 49 H20 1.6454 0.4106 -16.0002 H 1 0.0000 50 H21 0.2202 -0.6992 -13.9743 H 1 0.0000 51 H22 0.2147 1.0614 -14.2332 H 1 0.0000 52 H23 0.1540 -0.5061 -1.8554 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_25 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.333254 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7545 2.5625 -8.6812 C.3 1 0.0000 11 C9 1.6152 2.0681 -7.5301 C.3 1 0.0000 12 C10 3.0829 2.1860 -7.9076 C.3 1 0.0000 13 C11 3.9340 2.1522 -6.6480 C.3 1 0.0000 14 C12 3.7444 0.8181 -5.9451 C.3 1 0.0000 15 N2 4.8030 0.6347 -4.9550 N.4 1 0.0000 16 C13 4.3500 -0.3123 -3.9379 C.3 1 0.0000 17 C14 5.4789 -1.3281 -3.8213 C.3 1 0.0000 18 C15 6.0854 -1.3293 -5.2163 C.3 1 0.0000 19 C16 6.0007 0.1353 -5.6213 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.8669 0.8019 -5.7483 C.ar 1 0.0000 23 C20 -0.5352 -0.2407 -4.8764 C.ar 1 0.0000 24 C21 -0.3152 0.0182 -3.5210 C.ar 1 0.0000 25 C22 -0.4279 1.3292 -3.0437 C.ar 1 0.0000 26 C23 -0.7570 2.3761 -3.9055 C.ar 1 0.0000 27 O2 -0.0100 -0.9423 -2.7093 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.2667 2.2385 -9.3214 H 1 0.0000 32 H3 -0.7857 1.2945 -7.8913 H 1 0.0000 33 H4 0.8882 3.6375 -8.7982 H 1 0.0000 34 H5 1.0510 2.0573 -9.6008 H 1 0.0000 35 H6 1.3771 1.0248 -7.3209 H 1 0.0000 36 H7 1.4176 2.6707 -6.6435 H 1 0.0000 37 H8 3.2477 3.1284 -8.4324 H 1 0.0000 38 H9 3.3597 1.3551 -8.5554 H 1 0.0000 39 H10 3.6300 2.9601 -5.9830 H 1 0.0000 40 H11 4.9840 2.2769 -6.9154 H 1 0.0000 41 H12 3.7890 0.0118 -6.6778 H 1 0.0000 42 H13 2.7750 0.8034 -5.4485 H 1 0.0000 43 H14 5.0121 1.5290 -4.5121 H 1 0.0000 44 H15 3.4269 -0.7989 -4.2510 H 1 0.0000 45 H16 4.1898 0.1945 -2.9868 H 1 0.0000 46 H17 5.0921 -2.3138 -3.5618 H 1 0.0000 47 H18 6.2103 -1.0155 -3.0750 H 1 0.0000 48 H19 5.5102 -1.9594 -5.8942 H 1 0.0000 49 H20 7.1224 -1.6712 -5.1937 H 1 0.0000 50 H21 5.9067 0.2290 -6.7032 H 1 0.0000 51 H22 6.8826 0.6798 -5.2850 H 1 0.0000 52 H23 0.0903 -0.5167 -1.8430 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_26 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.403637 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8455 1.4814 -9.0211 C.3 1 0.0000 11 C9 -2.4045 0.4916 -8.0122 C.3 1 0.0000 12 C10 -3.4243 -0.4059 -8.6942 C.3 1 0.0000 13 C11 -4.2614 -1.1133 -7.6401 C.3 1 0.0000 14 C12 -3.4593 -2.2567 -7.0409 C.3 1 0.0000 15 N2 -3.2690 -3.2980 -8.0478 N.4 1 0.0000 16 C13 -2.1859 -4.1834 -7.6240 C.3 1 0.0000 17 C14 -2.7548 -5.5892 -7.7640 C.3 1 0.0000 18 C15 -4.2428 -5.3832 -7.5245 C.3 1 0.0000 19 C16 -4.5109 -4.0474 -8.2026 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.1436 1.3216 -5.5254 C.ar 1 0.0000 23 C20 0.4795 0.2725 -4.6630 C.ar 1 0.0000 24 C21 -0.3030 0.0104 -3.5352 C.ar 1 0.0000 25 C22 -1.4241 0.8070 -3.2753 C.ar 1 0.0000 26 C23 -1.7667 1.8564 -4.1287 C.ar 1 0.0000 27 O2 0.0017 -0.9598 -2.7348 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.0859 1.5852 -7.7992 H 1 0.0000 32 H3 -0.1013 2.7223 -9.1684 H 1 0.0000 33 H4 -1.4758 0.9414 -9.8923 H 1 0.0000 34 H5 -2.6316 2.1717 -9.3282 H 1 0.0000 35 H6 -2.8861 1.0353 -7.1989 H 1 0.0000 36 H7 -1.5935 -0.1170 -7.6122 H 1 0.0000 37 H8 -2.9048 -1.1472 -9.3034 H 1 0.0000 38 H9 -4.0729 0.1971 -9.3286 H 1 0.0000 39 H10 -5.1674 -1.5066 -8.1002 H 1 0.0000 40 H11 -4.5300 -0.4060 -6.8545 H 1 0.0000 41 H12 -3.9980 -2.6706 -6.1880 H 1 0.0000 42 H13 -2.4889 -1.8869 -6.7119 H 1 0.0000 43 H14 -3.0220 -2.8677 -8.9386 H 1 0.0000 44 H15 -1.9092 -3.9827 -6.5895 H 1 0.0000 45 H16 -1.3141 -4.0563 -8.2650 H 1 0.0000 46 H17 -2.3273 -6.2597 -7.0180 H 1 0.0000 47 H18 -2.5689 -5.9884 -8.7620 H 1 0.0000 48 H19 -4.4663 -5.3361 -6.4590 H 1 0.0000 49 H20 -4.8290 -6.1817 -7.9842 H 1 0.0000 50 H21 -5.3365 -3.5289 -7.7151 H 1 0.0000 51 H22 -4.7443 -4.1905 -9.2573 H 1 0.0000 52 H23 -0.6786 -0.9377 -2.0432 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_27 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.417690 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8444 1.5299 -9.0783 C.3 1 0.0000 11 C9 -2.5656 0.6488 -8.0714 C.3 1 0.0000 12 C10 -3.5902 -0.2115 -8.7930 C.3 1 0.0000 13 C11 -4.3792 -1.0199 -7.7752 C.3 1 0.0000 14 C12 -5.4196 -1.8621 -8.4950 C.3 1 0.0000 15 N2 -6.6719 -1.1152 -8.5867 N.4 1 0.0000 16 C13 -7.4730 -1.6544 -9.6840 C.3 1 0.0000 17 C14 -8.8519 -1.8884 -9.0811 C.3 1 0.0000 18 C15 -8.5431 -2.1806 -7.6205 C.3 1 0.0000 19 C16 -7.3920 -1.2306 -7.3234 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.0508 1.1445 -5.6608 C.ar 1 0.0000 23 C20 0.2831 0.0965 -4.7962 C.ar 1 0.0000 24 C21 -0.3073 0.0112 -3.5325 C.ar 1 0.0000 25 C22 -1.2338 0.9836 -3.1388 C.ar 1 0.0000 26 C23 -1.5725 2.0334 -3.9933 C.ar 1 0.0000 27 O2 -0.0039 -0.9569 -2.7292 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.1295 1.5550 -7.7904 H 1 0.0000 32 H3 -0.0585 2.7178 -9.1361 H 1 0.0000 33 H4 -1.4444 0.9108 -9.8808 H 1 0.0000 34 H5 -2.5437 2.2559 -9.4938 H 1 0.0000 35 H6 -3.0714 1.2762 -7.3370 H 1 0.0000 36 H7 -1.8431 0.0081 -7.5659 H 1 0.0000 37 H8 -3.0771 -0.8895 -9.4768 H 1 0.0000 38 H9 -4.2702 0.4273 -9.3554 H 1 0.0000 39 H10 -4.8762 -0.3431 -7.0809 H 1 0.0000 40 H11 -3.7006 -1.6722 -7.2242 H 1 0.0000 41 H12 -5.5874 -2.7853 -7.9397 H 1 0.0000 42 H13 -5.0642 -2.1011 -9.4966 H 1 0.0000 43 H14 -6.4687 -0.1330 -8.7702 H 1 0.0000 44 H15 -7.0482 -2.5904 -10.0451 H 1 0.0000 45 H16 -7.5291 -0.9398 -10.5046 H 1 0.0000 46 H17 -9.3461 -2.7373 -9.5541 H 1 0.0000 47 H18 -9.4777 -1.0006 -9.1805 H 1 0.0000 48 H19 -8.2425 -3.2190 -7.4827 H 1 0.0000 49 H20 -9.4050 -1.9641 -6.9857 H 1 0.0000 50 H21 -6.7456 -1.6421 -6.5481 H 1 0.0000 51 H22 -7.7670 -0.2583 -7.0049 H 1 0.0000 52 H23 -0.5343 -0.7976 -1.9323 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_28 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.578910 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7881 2.4795 -8.5609 C.3 1 0.0000 11 C9 1.4066 1.2518 -9.2093 C.3 1 0.0000 12 C10 2.9141 1.4284 -9.2939 C.3 1 0.0000 13 C11 3.5245 0.2335 -10.0092 C.3 1 0.0000 14 C12 4.9402 0.0105 -9.5036 C.3 1 0.0000 15 N2 4.8959 -0.4391 -8.1142 N.4 1 0.0000 16 C13 4.1858 -1.7149 -8.0450 C.3 1 0.0000 17 C14 5.0982 -2.6248 -7.2331 C.3 1 0.0000 18 C15 6.4865 -2.0879 -7.5468 C.3 1 0.0000 19 C16 6.2584 -0.5847 -7.6142 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.5724 2.0336 -3.9924 C.ar 1 0.0000 23 C20 -1.2184 0.9990 -3.1197 C.ar 1 0.0000 24 C21 -0.2823 0.0379 -3.5105 C.ar 1 0.0000 25 C22 0.2965 0.1182 -4.7823 C.ar 1 0.0000 26 C23 -0.0509 1.1454 -5.6605 C.ar 1 0.0000 27 O2 0.0506 -0.9204 -2.7069 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.1949 2.3086 -9.3601 H 1 0.0000 32 H3 -0.8816 1.2840 -7.9389 H 1 0.0000 33 H4 1.2473 2.6452 -7.5867 H 1 0.0000 34 H5 0.9568 3.3503 -9.1948 H 1 0.0000 35 H6 0.9991 1.1273 -10.2129 H 1 0.0000 36 H7 1.1761 0.3699 -8.6116 H 1 0.0000 37 H8 3.3278 1.4993 -8.2867 H 1 0.0000 38 H9 3.1432 2.3387 -9.8467 H 1 0.0000 39 H10 3.5472 0.4255 -11.0815 H 1 0.0000 40 H11 2.9230 -0.6546 -9.8114 H 1 0.0000 41 H12 5.4995 0.9445 -9.5652 H 1 0.0000 42 H13 5.4298 -0.7462 -10.1155 H 1 0.0000 43 H14 4.4018 0.2514 -7.5497 H 1 0.0000 44 H15 4.0290 -2.1211 -9.0437 H 1 0.0000 45 H16 3.2245 -1.5919 -7.5471 H 1 0.0000 46 H17 4.9987 -3.6627 -7.5518 H 1 0.0000 47 H18 4.8787 -2.5482 -6.1674 H 1 0.0000 48 H19 6.8512 -2.4740 -8.4983 H 1 0.0000 49 H20 7.1945 -2.3427 -6.7554 H 1 0.0000 50 H21 6.9703 -0.1191 -8.2957 H 1 0.0000 51 H22 6.3549 -0.1355 -6.6261 H 1 0.0000 52 H23 0.7019 -1.4455 -3.1986 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_29 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.598506 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8368 1.3881 -8.9041 C.3 1 0.0000 11 C9 -1.2584 0.1321 -9.5352 C.3 1 0.0000 12 C10 -2.3787 -0.6828 -10.1609 C.3 1 0.0000 13 C11 -1.9544 -2.1400 -10.2527 C.3 1 0.0000 14 C12 -0.6941 -2.2477 -11.0952 C.3 1 0.0000 15 N2 -1.0394 -2.1072 -12.5079 N.4 1 0.0000 16 C13 0.1344 -1.6431 -13.2450 C.3 1 0.0000 17 C14 0.2527 -2.5949 -14.4281 C.3 1 0.0000 18 C15 -0.3393 -3.8883 -13.8891 C.3 1 0.0000 19 C16 -1.4889 -3.3963 -13.0216 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.8874 0.7987 -5.7441 C.ar 1 0.0000 23 C20 -0.5557 -0.2438 -4.8720 C.ar 1 0.0000 24 C21 -0.3153 0.0185 -3.5207 C.ar 1 0.0000 25 C22 -0.4075 1.3326 -3.0477 C.ar 1 0.0000 26 C23 -0.7365 2.3793 -3.9097 C.ar 1 0.0000 27 O2 -0.0099 -0.9419 -2.7088 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.0027 1.6491 -7.8233 H 1 0.0000 32 H3 -0.1906 2.7255 -9.2282 H 1 0.0000 33 H4 -2.4095 1.9381 -9.6502 H 1 0.0000 34 H5 -2.4900 1.1119 -8.0759 H 1 0.0000 35 H6 -0.7612 -0.4632 -8.7689 H 1 0.0000 36 H7 -0.5374 0.4105 -10.3038 H 1 0.0000 37 H8 -2.5889 -0.3017 -11.1615 H 1 0.0000 38 H9 -3.2740 -0.6032 -9.5453 H 1 0.0000 39 H10 -2.7516 -2.7215 -10.7149 H 1 0.0000 40 H11 -1.7570 -2.5249 -9.2515 H 1 0.0000 41 H12 -0.2287 -3.2199 -10.9303 H 1 0.0000 42 H13 0.0019 -1.4596 -10.8106 H 1 0.0000 43 H14 -1.7902 -1.4245 -12.6075 H 1 0.0000 44 H15 1.0252 -1.6955 -12.6199 H 1 0.0000 45 H16 -0.0091 -0.6192 -13.5888 H 1 0.0000 46 H17 1.2952 -2.7319 -14.7166 H 1 0.0000 47 H18 -0.3168 -2.2283 -15.2831 H 1 0.0000 48 H19 0.3923 -4.4389 -13.2983 H 1 0.0000 49 H20 -0.7029 -4.5223 -14.7006 H 1 0.0000 50 H21 -1.6772 -4.0920 -12.2040 H 1 0.0000 51 H22 -2.3958 -3.2785 -13.6141 H 1 0.0000 52 H23 0.1063 -0.5138 -1.8458 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_30 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 43.658998 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.7763 1.2192 -8.6642 C.3 1 0.0000 11 C9 -2.7208 1.7356 -9.7372 C.3 1 0.0000 12 C10 -3.7311 0.6547 -10.0861 C.3 1 0.0000 13 C11 -2.9980 -0.6354 -10.4180 C.3 1 0.0000 14 C12 -3.8942 -1.5225 -11.2664 C.3 1 0.0000 15 N2 -5.1008 -1.8574 -10.5138 N.4 1 0.0000 16 C13 -6.0690 -2.4829 -11.4127 C.3 1 0.0000 17 C14 -6.5076 -3.7506 -10.6913 C.3 1 0.0000 18 C15 -5.2810 -4.1213 -9.8715 C.3 1 0.0000 19 C16 -4.7510 -2.7656 -9.4273 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.2201 1.4168 -5.4416 C.ar 1 0.0000 23 C20 0.5572 0.3674 -4.5801 C.ar 1 0.0000 24 C21 -0.3006 0.0103 -3.5363 C.ar 1 0.0000 25 C22 -1.4985 0.7122 -3.3594 C.ar 1 0.0000 26 C23 -1.8432 1.7612 -4.2125 C.ar 1 0.0000 27 O2 0.0050 -0.9608 -2.7373 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.1441 1.7876 -7.8967 H 1 0.0000 32 H3 -0.3807 2.7082 -9.3268 H 1 0.0000 33 H4 -2.3375 1.0225 -7.7512 H 1 0.0000 34 H5 -1.3051 0.2975 -9.0066 H 1 0.0000 35 H6 -2.1493 1.9989 -10.6277 H 1 0.0000 36 H7 -3.2440 2.6174 -9.3673 H 1 0.0000 37 H8 -4.3177 0.9720 -10.9497 H 1 0.0000 38 H9 -4.3933 0.4881 -9.2373 H 1 0.0000 39 H10 -2.7412 -1.1545 -9.4951 H 1 0.0000 40 H11 -2.0867 -0.4038 -10.9706 H 1 0.0000 41 H12 -3.3608 -2.4382 -11.5234 H 1 0.0000 42 H13 -4.1691 -0.9949 -12.1789 H 1 0.0000 43 H14 -5.5051 -1.0062 -10.1244 H 1 0.0000 44 H15 -5.6042 -2.7262 -12.3676 H 1 0.0000 45 H16 -6.9193 -1.8224 -11.5796 H 1 0.0000 46 H17 -6.7559 -4.5387 -11.4025 H 1 0.0000 47 H18 -7.3666 -3.5566 -10.0477 H 1 0.0000 48 H19 -4.5479 -4.6511 -10.4792 H 1 0.0000 49 H20 -5.5543 -4.7371 -9.0120 H 1 0.0000 50 H21 -3.6704 -2.8029 -9.2896 H 1 0.0000 51 H22 -5.2248 -2.4524 -8.4973 H 1 0.0000 52 H23 -0.7342 -1.0124 -2.1107 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_31 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 44.470170 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8430 1.4341 -8.9629 C.3 1 0.0000 11 C9 -2.0356 0.1832 -8.1213 C.3 1 0.0000 12 C10 -2.9160 -0.8024 -8.8724 C.3 1 0.0000 13 C11 -4.1686 -0.0922 -9.3610 C.3 1 0.0000 14 C12 -5.2492 -1.1189 -9.6572 C.3 1 0.0000 15 N2 -5.0623 -1.6471 -11.0065 N.4 1 0.0000 16 C13 -5.7608 -2.9258 -11.1225 C.3 1 0.0000 17 C14 -6.5892 -2.8030 -12.3945 C.3 1 0.0000 18 C15 -6.8825 -1.3123 -12.4710 C.3 1 0.0000 19 C16 -5.5868 -0.6886 -11.9729 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 0.0528 1.2304 -5.5988 C.ar 1 0.0000 23 C20 0.3877 0.1818 -4.7354 C.ar 1 0.0000 24 C21 -0.3052 0.0107 -3.5340 C.ar 1 0.0000 25 C22 -1.3354 0.8979 -3.2014 C.ar 1 0.0000 26 C23 -1.6761 1.9476 -4.0553 C.ar 1 0.0000 27 O2 -0.0013 -0.9585 -2.7321 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -0.0435 1.6166 -7.8101 H 1 0.0000 32 H3 -0.1453 2.7249 -9.1991 H 1 0.0000 33 H4 -1.6027 1.1488 -9.9867 H 1 0.0000 34 H5 -2.7606 2.0229 -8.9557 H 1 0.0000 35 H6 -2.5130 0.4504 -7.1781 H 1 0.0000 36 H7 -1.0662 -0.2733 -7.9214 H 1 0.0000 37 H8 -3.1978 -1.6184 -8.2049 H 1 0.0000 38 H9 -2.3689 -1.2021 -9.7254 H 1 0.0000 39 H10 -3.9386 0.4658 -10.2681 H 1 0.0000 40 H11 -4.5206 0.5951 -8.5906 H 1 0.0000 41 H12 -6.2292 -0.6463 -9.5849 H 1 0.0000 42 H13 -5.1852 -1.9326 -8.9358 H 1 0.0000 43 H14 -4.0678 -1.7905 -11.1800 H 1 0.0000 44 H15 -6.4050 -3.0905 -10.2594 H 1 0.0000 45 H16 -5.0480 -3.7456 -11.2061 H 1 0.0000 46 H17 -7.5112 -3.3799 -12.3174 H 1 0.0000 47 H18 -6.0219 -3.1371 -13.2642 H 1 0.0000 48 H19 -7.7212 -1.0436 -11.8294 H 1 0.0000 49 H20 -7.0968 -1.0062 -13.4972 H 1 0.0000 50 H21 -5.7823 0.2716 -11.4955 H 1 0.0000 51 H22 -4.8852 -0.5490 -12.7950 H 1 0.0000 52 H23 -0.6117 -0.8657 -1.9834 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_32 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 44.801276 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.8074 2.3901 -8.4420 C.3 1 0.0000 11 C9 1.1837 3.5847 -9.3031 C.3 1 0.0000 12 C10 2.6970 3.6699 -9.4184 C.3 1 0.0000 13 C11 3.0799 4.9691 -10.1094 C.3 1 0.0000 14 C12 2.2212 5.1545 -11.3495 C.3 1 0.0000 15 N2 2.8347 6.1534 -12.2216 N.4 1 0.0000 16 C13 2.2065 6.0903 -13.5399 C.3 1 0.0000 17 C14 1.8375 7.5318 -13.8648 C.3 1 0.0000 18 C15 1.5914 8.1410 -12.4928 C.3 1 0.0000 19 C16 2.6572 7.4764 -11.6335 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.5566 2.0453 -3.9846 C.ar 1 0.0000 23 C20 -1.2025 1.0107 -3.1120 C.ar 1 0.0000 24 C21 -0.2820 0.0378 -3.5107 C.ar 1 0.0000 25 C22 0.2810 0.1064 -4.7903 C.ar 1 0.0000 26 C23 -0.0667 1.1337 -5.6683 C.ar 1 0.0000 27 O2 0.0510 -0.9206 -2.7073 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.1162 2.3754 -9.3905 H 1 0.0000 32 H3 -0.9741 1.2814 -7.9938 H 1 0.0000 33 H4 1.2337 1.4844 -8.8722 H 1 0.0000 34 H5 1.1967 2.5312 -7.4333 H 1 0.0000 35 H6 0.8030 4.4975 -8.8439 H 1 0.0000 36 H7 0.7487 3.4687 -10.2958 H 1 0.0000 37 H8 3.0641 2.8251 -10.0035 H 1 0.0000 38 H9 3.1397 3.6435 -8.4234 H 1 0.0000 39 H10 4.1302 4.9314 -10.3966 H 1 0.0000 40 H11 2.9192 5.8047 -9.4270 H 1 0.0000 41 H12 1.2265 5.4910 -11.0559 H 1 0.0000 42 H13 2.1411 4.2072 -11.8813 H 1 0.0000 43 H14 3.8309 5.9569 -12.3144 H 1 0.0000 44 H15 1.3159 5.4635 -13.5107 H 1 0.0000 45 H16 2.9043 5.6968 -14.2784 H 1 0.0000 46 H17 0.9382 7.5757 -14.4796 H 1 0.0000 47 H18 2.6554 8.0383 -14.3787 H 1 0.0000 48 H19 0.5907 7.9049 -12.1319 H 1 0.0000 49 H20 1.7239 9.2248 -12.5146 H 1 0.0000 50 H21 2.3211 7.3962 -10.5997 H 1 0.0000 51 H22 3.5886 8.0408 -11.6696 H 1 0.0000 52 H23 0.6901 -1.4549 -3.2051 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_33 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 45.304312 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7069 2.6382 -8.8015 C.3 1 0.0000 11 C9 1.6872 2.1784 -7.7349 C.3 1 0.0000 12 C10 3.1093 2.3734 -8.2354 C.3 1 0.0000 13 C11 4.0609 2.4218 -7.0504 C.3 1 0.0000 14 C12 4.0112 1.0969 -6.3074 C.3 1 0.0000 15 N2 5.0421 1.0803 -5.2722 N.4 1 0.0000 16 C13 4.7437 0.0171 -4.3147 C.3 1 0.0000 17 C14 6.0459 -0.7608 -4.1781 C.3 1 0.0000 18 C15 6.6993 -0.5787 -5.5398 C.3 1 0.0000 19 C16 6.3423 0.8575 -5.8948 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.7643 0.8217 -5.7653 C.ar 1 0.0000 23 C20 -0.4327 -0.2217 -4.8942 C.ar 1 0.0000 24 C21 -0.3148 0.0171 -3.5224 C.ar 1 0.0000 25 C22 -0.5296 1.3088 -3.0279 C.ar 1 0.0000 26 C23 -0.8595 2.3563 -3.8886 C.ar 1 0.0000 27 O2 -0.0102 -0.9443 -2.7115 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.3310 2.1659 -9.2749 H 1 0.0000 32 H3 -0.6875 1.3128 -7.8515 H 1 0.0000 33 H4 0.7766 3.7195 -8.9161 H 1 0.0000 34 H5 0.9476 2.1563 -9.7495 H 1 0.0000 35 H6 1.5201 1.1228 -7.5192 H 1 0.0000 36 H7 1.5372 2.7629 -6.8271 H 1 0.0000 37 H8 3.1727 3.3103 -8.7910 H 1 0.0000 38 H9 3.3824 1.5442 -8.8870 H 1 0.0000 39 H10 3.7636 3.2267 -6.3790 H 1 0.0000 40 H11 5.0760 2.6016 -7.4066 H 1 0.0000 41 H12 4.1873 0.2804 -7.0082 H 1 0.0000 42 H13 3.0314 0.9748 -5.8472 H 1 0.0000 43 H14 5.0503 1.9770 -4.7869 H 1 0.0000 44 H15 3.9498 -0.6268 -4.6916 H 1 0.0000 45 H16 4.4457 0.4383 -3.3550 H 1 0.0000 46 H17 5.8521 -1.8143 -3.9747 H 1 0.0000 47 H18 6.6683 -0.3449 -3.3848 H 1 0.0000 48 H19 6.2900 -1.2780 -6.2684 H 1 0.0000 49 H20 7.7815 -0.7105 -5.4771 H 1 0.0000 50 H21 6.2776 0.9803 -6.9759 H 1 0.0000 51 H22 7.0833 1.5490 -5.4946 H 1 0.0000 52 H23 0.0107 -0.5341 -1.8323 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_34 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 45.557110 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8307 1.3582 -8.8644 C.3 1 0.0000 11 C9 -1.2429 0.1538 -9.5816 C.3 1 0.0000 12 C10 -2.3437 -0.8565 -9.8615 C.3 1 0.0000 13 C11 -3.6189 -0.1226 -10.2453 C.3 1 0.0000 14 C12 -4.6327 -1.1183 -10.7844 C.3 1 0.0000 15 N2 -4.5183 -1.1902 -12.2391 N.4 1 0.0000 16 C13 -5.2407 -2.3665 -12.7198 C.3 1 0.0000 17 C14 -6.1271 -1.8467 -13.8440 C.3 1 0.0000 18 C15 -6.4012 -0.4092 -13.4287 C.3 1 0.0000 19 C16 -5.0739 0.0252 -12.8239 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.7563 2.3762 -3.9049 C.ar 1 0.0000 23 C20 -0.4001 1.3363 -3.0395 C.ar 1 0.0000 24 C21 -0.2744 0.0308 -3.5220 C.ar 1 0.0000 25 C22 -0.5095 -0.2274 -4.8774 C.ar 1 0.0000 26 C23 -0.8665 0.8027 -5.7483 C.ar 1 0.0000 27 O2 0.0567 -0.9349 -2.7268 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.0237 1.6712 -7.8332 H 1 0.0000 32 H3 -0.2213 2.7248 -9.2467 H 1 0.0000 33 H4 -2.4744 1.9094 -9.5493 H 1 0.0000 34 H5 -2.4151 1.0223 -8.0075 H 1 0.0000 35 H6 -0.4797 -0.3060 -8.9532 H 1 0.0000 36 H7 -0.7946 0.4740 -10.5222 H 1 0.0000 37 H8 -2.5235 -1.4539 -8.9662 H 1 0.0000 38 H9 -2.0395 -1.5085 -10.6794 H 1 0.0000 39 H10 -3.3941 0.6186 -11.0117 H 1 0.0000 40 H11 -4.0299 0.3759 -9.3666 H 1 0.0000 41 H12 -5.6385 -0.7948 -10.5149 H 1 0.0000 42 H13 -4.4408 -2.1010 -10.3553 H 1 0.0000 43 H14 -3.5356 -1.2702 -12.4988 H 1 0.0000 44 H15 -5.8454 -2.7974 -11.9225 H 1 0.0000 45 H16 -4.5451 -3.1165 -13.0949 H 1 0.0000 46 H17 -7.0529 -2.4190 -13.9079 H 1 0.0000 47 H18 -5.6070 -1.8867 -14.8020 H 1 0.0000 48 H19 -7.2042 -0.3590 -12.6938 H 1 0.0000 49 H20 -6.6597 0.2069 -14.2925 H 1 0.0000 50 H21 -5.2320 0.7837 -12.0573 H 1 0.0000 51 H22 -4.4104 0.4193 -13.5932 H 1 0.0000 52 H23 0.0773 -1.7264 -3.2880 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_35 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 45.710954 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.7881 2.4795 -8.5609 C.3 1 0.0000 11 C9 1.4025 1.2619 -9.2318 C.3 1 0.0000 12 C10 2.8925 1.4897 -9.4291 C.3 1 0.0000 13 C11 3.5242 0.2341 -10.0090 C.3 1 0.0000 14 C12 4.8632 0.5851 -10.6364 C.3 1 0.0000 15 N2 5.7315 1.1858 -9.6266 N.4 1 0.0000 16 C13 5.8001 0.3013 -8.4650 C.3 1 0.0000 17 C14 7.2879 0.1543 -8.1747 C.3 1 0.0000 18 C15 7.9233 0.3139 -9.5476 C.3 1 0.0000 19 C16 7.0597 1.3867 -10.1952 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.5879 2.0217 -4.0005 C.ar 1 0.0000 23 C20 -1.2340 0.9872 -3.1277 C.ar 1 0.0000 24 C21 -0.2826 0.0380 -3.5103 C.ar 1 0.0000 25 C22 0.3118 0.1300 -4.7741 C.ar 1 0.0000 26 C23 -0.0354 1.1573 -5.6523 C.ar 1 0.0000 27 O2 0.0503 -0.9201 -2.7065 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.1949 2.3086 -9.3601 H 1 0.0000 32 H3 -0.8816 1.2840 -7.9389 H 1 0.0000 33 H4 1.2500 2.6275 -7.5852 H 1 0.0000 34 H5 0.9570 3.3607 -9.1802 H 1 0.0000 35 H6 0.9283 1.1035 -10.2008 H 1 0.0000 36 H7 1.2482 0.3843 -8.6040 H 1 0.0000 37 H8 3.3546 1.7183 -8.4674 H 1 0.0000 38 H9 3.0455 2.3229 -10.1140 H 1 0.0000 39 H10 2.8655 -0.1857 -10.7687 H 1 0.0000 40 H11 3.6752 -0.4973 -9.2141 H 1 0.0000 41 H12 4.7085 1.2941 -11.4503 H 1 0.0000 42 H13 5.3299 -0.3185 -11.0266 H 1 0.0000 43 H14 5.3476 2.0862 -9.3411 H 1 0.0000 44 H15 5.3563 -0.6671 -8.6936 H 1 0.0000 45 H16 5.2850 0.7458 -7.6139 H 1 0.0000 46 H17 7.5086 -0.8266 -7.7529 H 1 0.0000 47 H18 7.6312 0.9310 -7.4901 H 1 0.0000 48 H19 7.8815 -0.6182 -10.1105 H 1 0.0000 49 H20 8.9614 0.6425 -9.4644 H 1 0.0000 50 H21 7.0382 1.2599 -11.2776 H 1 0.0000 51 H22 7.4345 2.3810 -9.9537 H 1 0.0000 52 H23 0.7135 -1.4360 -3.1919 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_36 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 45.738462 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 -1.8185 1.3145 -8.8047 C.3 1 0.0000 11 C9 -1.2132 0.0275 -9.3407 C.3 1 0.0000 12 C10 0.0332 0.3513 -10.1483 C.3 1 0.0000 13 C11 0.3964 -0.8412 -11.0189 C.3 1 0.0000 14 C12 1.6844 -0.5457 -11.7697 C.3 1 0.0000 15 N2 2.0211 -1.6817 -12.6245 N.4 1 0.0000 16 C13 2.9050 -1.2296 -13.6973 C.3 1 0.0000 17 C14 4.0683 -2.2125 -13.6838 C.3 1 0.0000 18 C15 4.1415 -2.6380 -12.2251 C.3 1 0.0000 19 C16 2.6759 -2.7081 -11.8211 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.6417 0.8531 -5.7762 C.ar 1 0.0000 23 C20 -0.3101 -0.1912 -4.9062 C.ar 1 0.0000 24 C21 -0.3142 0.0159 -3.5242 C.ar 1 0.0000 25 C22 -0.6511 1.2767 -3.0183 C.ar 1 0.0000 26 C23 -0.9821 2.3249 -3.8778 C.ar 1 0.0000 27 O2 -0.0101 -0.9466 -2.7143 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 0.0619 1.7052 -7.8499 H 1 0.0000 32 H3 -0.2682 2.7221 -9.2729 H 1 0.0000 33 H4 -2.4221 1.7824 -9.5818 H 1 0.0000 34 H5 -2.4470 1.0900 -7.9425 H 1 0.0000 35 H6 -1.9389 -0.4762 -9.9798 H 1 0.0000 36 H7 -0.9485 -0.6241 -8.5079 H 1 0.0000 37 H8 0.8585 0.5703 -9.4690 H 1 0.0000 38 H9 -0.1580 1.2177 -10.7804 H 1 0.0000 39 H10 -0.4059 -1.0273 -11.7323 H 1 0.0000 40 H11 0.5353 -1.7215 -10.3900 H 1 0.0000 41 H12 2.4909 -0.3772 -11.0555 H 1 0.0000 42 H13 1.5515 0.3446 -12.3831 H 1 0.0000 43 H14 1.1683 -2.0652 -13.0310 H 1 0.0000 44 H15 3.2563 -0.2167 -13.5036 H 1 0.0000 45 H16 2.3891 -1.2585 -14.6566 H 1 0.0000 46 H17 4.9932 -1.7275 -13.9969 H 1 0.0000 47 H18 3.8665 -3.0659 -14.3324 H 1 0.0000 48 H19 4.6800 -1.9025 -11.6280 H 1 0.0000 49 H20 4.6240 -3.6125 -12.1238 H 1 0.0000 50 H21 2.5608 -2.4966 -10.7581 H 1 0.0000 51 H22 2.2617 -3.6914 -12.0425 H 1 0.0000 52 H23 -0.0841 -0.5609 -1.8269 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_37 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 45.875711 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.6881 2.6617 -8.8415 C.3 1 0.0000 11 C9 1.7212 2.0253 -7.9261 C.3 1 0.0000 12 C10 3.0725 2.6840 -8.1516 C.3 1 0.0000 13 C11 3.2833 2.9106 -9.6403 C.3 1 0.0000 14 C12 4.7490 3.2141 -9.9032 C.3 1 0.0000 15 N2 4.8573 4.1991 -10.9768 N.4 1 0.0000 16 C13 6.2690 4.4862 -11.2242 C.3 1 0.0000 17 C14 6.4368 4.3446 -12.7314 C.3 1 0.0000 18 C15 5.3839 3.3099 -13.0986 C.3 1 0.0000 19 C16 4.2251 3.6683 -12.1794 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -1.1691 0.7790 -5.6562 C.ar 1 0.0000 23 C20 -0.8366 -0.2615 -4.7820 C.ar 1 0.0000 24 C21 -0.3154 0.0218 -3.5166 C.ar 1 0.0000 25 C22 -0.1276 1.3545 -3.1324 C.ar 1 0.0000 26 C23 -0.4549 2.3991 -3.9975 C.ar 1 0.0000 27 O2 -0.0077 -0.9363 -2.7029 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H 1 0.0000 31 H2 -1.3505 2.1412 -9.2577 H 1 0.0000 32 H3 -0.6544 1.3206 -7.8400 H 1 0.0000 33 H4 0.7868 3.7461 -8.8010 H 1 0.0000 34 H5 0.8483 2.3203 -9.8645 H 1 0.0000 35 H6 1.7954 0.9603 -8.1477 H 1 0.0000 36 H7 1.4190 2.1602 -6.8876 H 1 0.0000 37 H8 3.8609 2.0347 -7.7675 H 1 0.0000 38 H9 3.1023 3.6404 -7.6308 H 1 0.0000 39 H10 2.6731 3.7512 -9.9693 H 1 0.0000 40 H11 2.9930 2.0138 -10.1891 H 1 0.0000 41 H12 5.2626 2.2984 -10.1976 H 1 0.0000 42 H13 5.2062 3.6110 -8.9976 H 1 0.0000 43 H14 4.3836 5.0581 -10.6983 H 1 0.0000 44 H15 6.9031 3.7729 -10.6989 H 1 0.0000 45 H16 6.5162 5.4978 -10.9037 H 1 0.0000 46 H17 7.4373 3.9908 -12.9815 H 1 0.0000 47 H18 6.2488 5.2930 -13.2363 H 1 0.0000 48 H19 5.7422 2.2992 -12.9051 H 1 0.0000 49 H20 5.0949 3.3988 -14.1480 H 1 0.0000 50 H21 3.6340 2.7830 -11.9448 H 1 0.0000 51 H22 3.5854 4.4201 -12.6408 H 1 0.0000 52 H23 0.3265 -0.4924 -1.9073 H 1 0.0000 53 H24 -2.6140 5.8950 -4.4176 H 1 0.0000 54 H25 -1.2809 4.9250 -3.7466 H 1 0.0000 55 H26 -2.9157 4.2306 -3.8635 H 1 0.0000 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 15 19 1 21 8 20 ar 22 20 21 1 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 26 ar 28 21 26 ar 29 24 27 1 30 20 28 ar 31 2 28 ar 32 28 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ERinh8_1_38 55 58 0 0 0 SMALL NO_CHARGES VDW energy = 45.935904 @ATOM 1 C1 -2.7043 6.4872 -7.0552 C.ar 1 0.0000 2 C2 -2.1474 5.2057 -6.8480 C.ar 1 0.0000 3 C3 -1.7303 4.4916 -7.9714 C.ar 1 0.0000 4 C4 -1.8324 4.9890 -9.2769 C.ar 1 0.0000 5 C5 -2.3828 6.2608 -9.4475 C.ar 1 0.0000 6 C6 -2.8148 7.0016 -8.3530 C.ar 1 0.0000 7 O1 -2.4885 6.7484 -10.6415 O.3 1 0.0000 8 N1 -1.2443 3.2870 -7.5295 N.ar 1 0.0000 9 C7 -0.7060 2.2620 -8.3870 C.3 1 0.0000 10 C8 0.4397 2.8351 -9.2047 C.3 1 0.0000 11 C9 1.5629 3.2615 -8.2736 C.3 1 0.0000 12 C10 2.3777 2.0430 -7.8710 C.3 1 0.0000 13 C11 3.3214 2.4165 -6.7388 C.3 1 0.0000 14 C12 4.1012 1.1867 -6.3037 C.3 1 0.0000 15 N2 4.4491 1.3059 -4.8898 N.4 1 0.0000 16 C13 4.8255 -0.0096 -4.3756 C.3 1 0.0000 17 C14 6.1523 0.2160 -3.6626 C.3 1 0.0000 18 C15 6.7637 1.3762 -4.4334 C.3 1 0.0000 19 C16 5.5549 2.2463 -4.7463 C.3 1 0.0000 20 C17 -1.3418 3.1941 -6.1655 C.ar 1 0.0000 21 C18 -0.9860 2.1170 -5.2670 C.ar 1 0.0000 22 C19 -0.9691 0.7882 -5.7243 C.ar 1 0.0000 23 C20 -0.6372 -0.2538 -4.8517 C.ar 1 0.0000 24 C21 -0.3154 0.0194 -3.5195 C.ar 1 0.0000 25 C22 -0.3264 1.3437 -3.0665 C.ar 1 0.0000 26 C23 -0.6549 2.3899 -3.9294 C.ar 1 0.0000 27 O2 -0.0095 -0.9403 -2.7071 O.3 1 0.0000 28 C24 -1.8827 4.3874 -5.6891 C.ar 1 0.0000 29 C25 -2.1935 4.8923 -4.3418 C.3 1 0.0000 30 H1 -2.8894 7.6234 -10.5207 H