69761809 -OEChem-05092411393D 55 57 0 1 0 0 0 0 0999 V2000 -2.0393 -3.3060 1.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -1.6661 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 -0.3701 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -0.0647 -0.7836 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0815 1.1171 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 2.3542 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 -0.4918 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -1.2509 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 3.4661 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 -0.9421 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -0.4331 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -1.2746 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -1.3334 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -0.8244 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 4.7064 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -0.7336 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -2.9958 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 0.6299 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -4.0807 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 1.5028 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -1.1785 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 0.9526 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 2.8883 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -5.4221 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 1.8202 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 3.7327 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 3.1977 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 0.2577 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 1.3874 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 0.8139 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 2.1046 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 2.7146 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -1.6012 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 -2.0962 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 -0.9697 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6682 3.7317 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 3.1132 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 -0.9937 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 -0.0856 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -1.6761 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -0.7792 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 5.4884 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 5.1034 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 4.4823 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 1.0347 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -3.8013 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -4.1743 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -2.2223 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 3.3178 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -5.7854 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -5.3422 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -6.1699 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0886 1.4260 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 4.8026 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 3.8492 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 21 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 69761809 > 1 > 1 14 26 40 30 69 64 63 19 32 12 49 28 67 29 10 46 36 35 13 60 27 37 33 20 15 3 66 72 61 43 17 25 55 68 54 58 62 42 23 24 9 52 16 38 51 53 57 50 41 5 18 70 44 31 47 45 59 71 56 34 65 22 8 11 39 2 21 6 4 7 48 > 30 1 -0.57 10 -0.15 11 -0.15 12 0.12 13 -0.15 14 -0.15 16 0.12 17 0.57 18 -0.15 19 0.06 2 -0.29 21 0.16 22 0.31 23 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.62 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 45 0.15 48 0.15 49 0.15 53 0.15 54 0.15 55 0.15 7 -0.14 > 8 > 9 1 1 acceptor 1 15 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 8 hydrophobe 4 4 5 6 9 hydrophobe 6 20 22 23 25 26 27 rings 6 3 16 18 20 21 22 rings 6 7 10 11 12 13 14 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04287B1100000001 > 100.2587 > 45.704 > 10411042 1 17904488755049698163 12107183 9 18261661581612098250 12173636 292 18408887360237792855 12769317 202 18195236720258959669 12788726 201 18116428331243926395 13965767 371 17823134514771234935 14251764 38 18339923830939330164 14466204 15 18122055408689838440 14739800 52 18265597936060347064 14790565 3 18411138004979471433 15082195 135 17832681506450544293 15320467 1 18194963165445244008 15961568 22 17402617840908320300 1813 80 12967128319891576400 21033648 144 18128547157284363880 21033648 29 18411978057585254720 21049683 118 18188191170012076289 21065198 57 18338238275650849982 21315764 268 18410006620151634636 21475661 188 18411695522147617652 22950370 63 9727340346877394399 23227448 37 18267865167316830388 23559900 14 18342179994924831446 2838139 119 18342452595538954797 3380486 145 17760380181106862267 3472631 163 18270116799801228581 3493558 16 18266462194785915636 376196 1 18261107409970572667 4144715 1 18337115683095503418 469060 322 18191894300343592777 474 4 17898576367593831803 550186 72 17401766822839476756 6328613 192 18187661197798852300 6371380 46 18338519621910774558 9981440 41 18335424530510699171 > 539.82 11.62 6.48 1.02 3.74 1.46 0.08 -12.66 1.32 -0.83 -1.89 0.55 0.2 1.63 > 1146.243 > 300.6 > 2 5 10 $$$$