58369831 -OEChem-04242420373D 57 59 0 1 0 0 0 0 0999 V2000 6.2426 1.5724 -0.0725 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 2.0447 1.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 2.3117 1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 1.0250 -0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 -0.1943 1.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 -4.5874 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 0.2766 -0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 -0.8403 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -2.2630 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 -2.0777 -0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6800 -2.1664 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -0.8868 -2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 -0.8373 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 -0.0193 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 0.6435 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 0.4824 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 1.4227 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 0.1200 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -1.0317 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.6111 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 1.5535 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 0.9051 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 -0.0124 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -3.5070 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 1.7918 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 1.1316 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -3.4148 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 1.3117 2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 3.6904 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 0.0562 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 0.5271 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 -0.6390 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -2.9607 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -2.9294 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -2.5409 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -1.1645 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -0.2962 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -1.4461 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -0.3888 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -2.0462 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 2.5318 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 2.6252 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -2.7201 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -4.3996 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -3.0648 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 1.0352 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 0.4143 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 1.9510 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 4.1595 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 3.8027 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 4.1920 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 0.6796 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 0.7834 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -0.5285 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0813 -0.3523 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 -0.5840 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8791 -1.6573 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 31 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 58369831 > 1 > 1 23 13 20 27 8 33 17 24 16 21 28 32 14 37 11 29 31 38 39 6 36 4 26 10 19 18 5 12 2 25 15 22 7 34 3 9 30 35 > 36 1 -0.33 10 0.44 12 0.14 13 -0.14 14 -0.14 15 0.03 16 -0.03 17 0.08 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.54 24 0.57 25 -0.15 26 0.12 27 0.06 28 0.28 29 0.28 3 -0.36 30 0.87 31 0.23 32 0.28 38 0.37 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 -0.43 8 -0.57 9 -0.73 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 5 acceptor 1 6 acceptor 1 9 donor 6 14 15 17 18 21 22 rings 7 10 11 12 13 14 15 16 rings 7 13 16 19 20 23 25 26 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 037AA72700000001 > 132.4418 > 45.693 > 10032420 55 18342727512464757073 10090160 65 18410282597717347351 1100329 8 18266740379558760109 11370993 70 18187362112817884827 11421498 54 18130504137468085233 12107698 1 18058172713189661655 12236239 1 18342174453937062948 12788726 201 18343023293782196160 13140716 1 17487602242819463117 13583140 156 17095531733503557032 14341114 328 18341891892148496727 14787075 74 18340760520516811047 14955137 171 17131552842293528025 17909252 39 17416705560634216438 17980427 23 15864074243195433095 19319366 153 18340753888998038135 21421861 104 18196379117947062923 3383291 50 18271240535398481798 392239 28 18410575098081095003 394222 165 18054783988414230586 4058900 60 18188774925093209236 4258327 124 17605289556667735596 4340502 62 18334856130079754823 469060 322 17917445228208896161 5104073 3 17915456099603536195 5486654 2 18410576214387268423 59755656 215 17847067657762227396 59755656 520 18261387884357131662 > 616.33 12.08 3.75 1.93 0.23 3.19 0.14 -5.02 -0.78 1.51 1.82 -0.31 0.43 -0.22 > 1299.733 > 347.2 > 2 5 10 $$$$