246983 -OEChem-04162408463D 81 84 0 1 0 0 0 0 0999 V2000 -6.4759 1.4137 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 0.6203 0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4652 -0.7497 0.0351 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6215 0.2892 0.3461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2562 0.5861 -0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0507 -0.6692 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -0.8409 -0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7028 0.4785 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -1.7077 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.6901 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -1.1410 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 1.7538 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4886 -0.8806 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -1.9270 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 -1.7559 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 1.3710 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 1.2613 1.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7640 1.0754 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -1.1967 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 0.3340 -0.8391 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1497 0.8832 -1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 1.3657 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -2.1654 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -1.0094 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 0.8425 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 2.6684 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 0.7904 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 0.4347 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -0.7883 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 -0.9341 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -2.0924 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 0.2398 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -1.2674 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 -2.7450 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.7167 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 1.4926 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 2.6950 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 -1.1561 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -1.7625 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 2.0902 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 2.5511 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -2.6816 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -2.3346 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -2.7496 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -1.3534 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 1.3188 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 2.4369 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 1.3046 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 1.0671 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 0.4350 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 2.0973 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -0.5268 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 -1.2669 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -2.1948 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 0.0215 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 1.7182 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 0.1074 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 2.3791 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 1.4948 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 0.8740 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0234 -2.2633 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 -3.0718 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 -2.1498 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1691 -0.9700 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7362 -0.2139 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -1.9630 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -0.1334 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 1.5459 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 2.6660 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 3.1861 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 3.2972 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 2.1014 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 1.7604 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 0.0719 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6887 1.2995 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5985 0.0322 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4785 -1.4577 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3507 -1.5090 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1877 -2.6602 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 -1.9607 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 -2.6934 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 2 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 246983 > 0.8 > 4 3 7 8 5 6 1 2 > 15 1 -0.68 12 0.14 14 0.14 20 0.28 27 0.14 28 -0.29 29 -0.28 3 0.14 30 0.14 31 0.14 5 0.14 6 -0.28 72 0.4 75 0.15 8 -0.28 > 6.2 > 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 3 13 23 24 hydrophobe 3 29 30 31 hydrophobe 4 17 25 27 28 hydrophobe 5 2 3 4 9 11 rings 6 2 3 6 8 10 12 rings 6 5 6 7 8 14 15 rings 6 5 7 13 16 20 21 rings > 31 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0003C4C700000004 > 122.7805 > 50.85 > 10 15 16732981999429098221 10076449 9 18411144645388982688 10670039 82 18411982421362068264 11315181 36 18272374182613118137 11578080 2 16952233340447726255 12011746 2 18409162229432982425 12166972 35 18341896337376968448 12236239 1 14836125489391436761 13224815 77 18342171185941067483 13782708 43 18131631222627775446 14294032 229 17677891232514884348 14856354 85 16081093714072683259 14955137 171 18270964655977660992 15021287 119 15554444123856508457 15064981 113 17488166107754049325 15064986 266 18261671494654729039 15131766 46 15552164927053565632 15183329 4 18410014313175948666 15352257 5 18412266129995839078 18608769 82 17968106369025536019 18681886 176 18339072799990333384 19611394 137 17096666463862907337 20105231 36 18041007257815862419 21033648 29 18270101531292510457 21267235 1 18334861649081088187 21279426 13 18408603678232902040 21682296 61 18131641054282611318 21781051 124 18114184151192139730 21792961 116 18408889512749358258 23559900 14 18411414050800911528 23569917 315 18199754807244322823 23569943 247 17845936208742515382 23576562 1 17386855086949779356 3004659 81 18333734620689739648 335352 9 18335419066910897509 3383291 50 18060699494717707358 350125 39 18335135384268307521 3545911 37 18334292089183521785 4169191 19 11025798686899888006 4339292 15 14620500260770454821 437815 12 18272373066713054784 5104073 3 18187075136431096001 5265222 85 18114186397111745194 59755656 215 18260827094803817338 > 632.1 20.26 2.27 1.39 25.4 0.02 -0.01 5.34 6.24 0.05 -0.08 -0.69 -0.12 1.39 > 1317.502 > 359 > 2 5 10 $$$$