70679494 -OEChem-03292408313D 62 62 0 1 0 0 0 0 0999 V2000 1.2615 1.8360 -0.8776 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 0.3928 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 -2.0488 -2.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -0.5909 0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 0.0146 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -2.5321 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 -1.3189 -1.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 -1.1191 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 3.3097 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -0.8216 -0.6930 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3913 -1.2381 -1.6058 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7155 -2.0028 -0.8594 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2833 2.0065 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 1.9028 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -3.1995 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 3.3356 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 3.2209 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 4.6254 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -1.8544 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -2.9257 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -1.7250 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -0.8537 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 0.3822 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 -0.8826 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 1.3414 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 1.0681 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 -0.3229 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -0.6843 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.4055 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -2.4145 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 1.5030 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 3.0560 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 1.6030 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 2.8646 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 1.1237 -2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 1.7572 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -4.0433 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -3.5289 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 4.1842 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 2.4249 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 3.4351 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 4.0679 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 2.3049 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 3.2389 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 5.4864 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 4.7739 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 4.6812 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -3.6648 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -0.6643 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 -1.5118 -3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4865 -0.6231 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 -1.5239 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5210 -1.4950 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 1.6709 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 0.8672 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 2.2271 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8488 1.5985 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 0.3900 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 1.8015 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 0.6124 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 -1.1263 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 -0.2047 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 50 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 49 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 M END > 70679494 > 1 > 1 8 18 20 29 30 9 17 28 31 22 25 15 27 16 19 33 26 21 13 14 10 11 24 4 7 2 32 5 3 12 23 6 > 24 1 0.54 10 0.42 11 0.28 12 0.3 13 -0.08 14 -0.08 15 0.14 19 -0.12 2 -0.58 20 -0.29 21 0.71 22 0.78 23 0.28 27 0.28 3 -0.68 4 -0.43 48 0.15 49 0.37 5 -0.43 50 0.4 6 -0.57 7 -0.57 8 -0.73 9 -0.08 > 9.8 > 8 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 1 8 donor 4 23 24 25 26 hydrophobe 4 9 16 17 18 hydrophobe 6 10 11 12 15 19 20 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 04367BC600000001 > 63.0653 > 40.596 > 10006869 2 18124294048734356170 10162869 55 18341606007311043693 10675989 125 16317503737566604413 1100329 8 18337109089882750154 11456790 92 17824825530429763545 12422481 6 18335973182364893904 12633257 1 18335137596487870031 12788726 201 18045505214457286882 13140716 1 18263361567394268682 13583140 156 18260829281348456875 13965767 371 17699288759593683003 14020679 6 17895749737841632010 14466204 15 18410006594434032553 14790565 3 17973723872837689508 14955137 171 18409456873064928458 15081414 286 18341899537011052354 15238133 3 17970928664944153319 15420108 30 18130499859406403540 15475509 8 18201174186887262158 15475509 84 17830721063778715442 1601671 61 18272091582681900062 17974551 9 17969506085480948202 17980427 23 18059561512560997743 20723712 36 18342175561864337414 20739085 24 18336829676237744474 2132832 1 17984957522850366431 21421861 104 18120682174238181089 21524375 3 17909834571655354717 23419403 2 18116971343715929708 23558518 356 17472426924549582286 3052486 1 17904783080187633182 3380486 145 18122605177241273295 345986 75 17606661540451122658 392239 28 18270095969373107152 474 4 18341896303349201451 5252454 2 18117853306987016725 56638632 10 18057017285504329112 57307002 182 18269574826931740041 58260988 114 16884690217101334730 5895379 119 17559697069649311849 5939293 188 18412832377850783783 81228 2 17542234462546500911 > 533.66 8.72 4.99 1.94 11.74 3.03 0.51 -0.09 -4.74 -4.13 -0.48 -0.64 0.07 -1.5 > 1057.526 > 323.4 > 2 5 10 $$$$