60193908 -OEChem-04232421283D 67 71 0 1 0 0 0 0 0999 V2000 -3.1579 2.4408 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 -2.1665 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 3.0526 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 -5.5633 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 1.6354 0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 0.8833 -0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -2.6744 -0.1255 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 1.3264 0.9151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 0.7347 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 1.4298 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 1.2018 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 1.3604 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -0.8036 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -1.3230 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -0.5818 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9528 2.0998 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 -1.8507 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 2.1608 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -3.0235 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 3.5411 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 1.9757 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -0.9431 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 4.0734 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9605 3.3872 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 1.8405 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -1.9521 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 -4.2836 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -3.2066 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -4.3541 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 2.1738 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 2.6348 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -6.7012 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 1.4751 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 0.8026 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.3718 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 2.0391 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 0.4234 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 2.4537 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 1.0514 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -0.8738 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 1.3696 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -3.3224 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 3.4756 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 4.2269 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3969 1.4410 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 1.4069 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 -0.1836 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 -1.0453 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 3.7817 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 5.1639 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 3.8765 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0509 3.3997 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7814 -1.0748 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -5.1372 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -3.2763 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 0.3479 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 -2.3745 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 1.5941 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 3.0438 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 3.2422 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 3.2760 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -6.8669 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -6.6404 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 -7.5758 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 0.8337 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 0.8612 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 1.8550 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 60193908 > 1 > 1 8 16 29 18 26 3 12 5 28 24 21 25 20 23 30 2 9 10 6 27 4 11 22 19 7 17 15 13 14 > 32 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 0.57 18 0.06 19 -0.15 2 -0.68 22 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 32 0.28 4 -0.36 42 0.27 5 -0.51 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.66 7 0.03 8 -0.73 9 0.16 > 10.2 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 18 20 21 23 24 rings 5 7 13 14 17 19 rings 6 17 19 26 27 28 29 rings 6 6 9 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C7400000001 > 75.1207 > 71.232 > 10074138 170 18122594353696853856 10411042 1 17617095153963518643 10675989 125 18052815841079040177 1100329 8 18267303127722707778 11136131 41 18188484680295025123 12597179 24 18344143687910061204 12608794 3 17973695040537017346 12788726 201 17829900076416265904 12925494 130 18343012303799428320 13140716 1 18338795620392271138 13540713 4 18201732790412940198 13692114 37 18335983095645226859 138480 1 17328304645984237439 13911987 19 17902822685373082676 13955234 65 17978509733362055593 140371 6 18120373417375453239 14910700 183 17976526231223091154 15324884 4 18045815340838594995 15400415 2 18337670802654358413 15927050 60 18411694374869058382 17980427 26 18051954953506997629 19301679 30 18048320234802467594 19319366 153 18198330772540375701 21033648 29 18335426703574681813 21639891 77 17985828361418087960 22182313 1 17916600863808628636 23845131 108 18410288090859218817 3178227 256 18121797027446336233 345986 75 17466753367594677898 3886686 26 18266152004174550218 4058900 60 18269556039806692928 4403749 210 18334289886119285865 4409770 3 18265043816432877187 59755656 520 18410565185101663220 6371380 46 18267589005457316734 653340 110 18338233890056522667 6695519 79 18268451061502655585 6697151 62 16819654048868320149 7399639 24 18044370535632477949 77188 2 17328299654904763143 9658208 31 18410584967820644942 9777508 108 18410854403703435081 9896288 288 18192980737943505922 > 635.72 12.53 8.2 1.18 10.46 14.58 0.06 -20.02 -1.61 -9.83 -1.63 0.56 -0.49 2.62 > 1368.138 > 353.2 > 2 5 10 $$$$