12227259 -OEChem-03282414153D 49 49 0 0 0 0 0 0 0999 V2000 4.4670 0.9411 -0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -0.3016 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 -1.7725 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 -1.8745 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 0.6270 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -1.1253 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 0.2319 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 0.1870 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 -0.3313 -2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 1.9604 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 1.0512 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 2.6008 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 2.0886 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 3.0600 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 0.8114 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -0.2919 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -1.5265 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -1.9510 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -3.3128 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 -1.2115 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 0.1394 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -2.2550 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 -2.3597 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -2.9262 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -1.4694 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.7380 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -1.0190 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 -0.5259 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 0.3182 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 1.1467 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 -1.0017 -2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -0.7253 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 0.6577 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 2.4574 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 0.9200 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 2.1330 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 0.6521 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 3.6066 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 2.5657 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 3.6695 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 3.7428 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 0.5713 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -0.0586 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -2.2737 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -4.0924 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -3.3639 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 -3.5481 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 -1.5823 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 0.3514 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 12227259 > 0.8 > 1 2 > 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 > 5.8 > 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 00BA92BB00000001 > 137.1213 > 25.373 > 10863032 1 18337108952069354229 11582403 64 16533344961384911357 12553582 1 18340212894832407458 12596599 1 17417263146484337766 12788726 201 17979920410600582104 13140716 1 17980767352545151474 13224815 77 18272935982021719182 14142880 1 17700980929157198577 14223421 5 18338808793067667022 14251745 187 18408317800376824896 14787075 74 17272555386313832168 14817 1 16301736126827367667 16945 1 18339907282113262469 19930381 70 18264767658478590071 200 152 18131632283284062158 21501502 16 18195246620411427228 22112679 90 16558201534648332465 22802520 49 18334856156060594201 23388829 49 18059582403234303056 23419403 2 18189345726220149089 23526113 38 18186793665132446211 23557571 272 17315075695751541291 23559900 14 18260264114901403122 23728640 28 17472136176628203402 2748010 2 18047469207926813412 34934 24 18341055116254548909 5845 1 12858764344977017957 81228 2 17908717128475703624 9709674 26 18192436273128503254 > 426.3 6.08 3.22 1.58 2.33 0.33 0.26 -1.99 -1.55 1.74 0.65 -1.08 -0.13 0.42 > 876.949 > 242.8 > 2 5 10 $$$$