70150565 -OEChem-04242402233D 77 81 0 1 0 0 0 0 0999 V2000 -5.5919 1.5926 0.1206 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 3.9783 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 0.4469 0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 4.7259 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 2.4531 0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 -3.6622 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 1.5131 2.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -3.5508 0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 -2.7976 0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 2.4606 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 -1.0674 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 -1.7679 1.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 1.0740 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 0.4659 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 2.5195 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 1.1492 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 0.2725 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 1.9357 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 1.6142 -0.5150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3117 3.2181 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 0.8514 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 -0.9378 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 3.5572 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5069 1.2133 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1056 3.4063 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7245 1.2549 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 1.3706 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -1.6698 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 4.3388 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 2.7023 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3471 -1.6173 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -3.0587 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 1.0475 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -3.0088 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2009 -3.7289 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 0.5316 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.7403 2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -4.5830 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 -2.7144 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -3.9296 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 -5.3918 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -5.4672 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 3.0632 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 3.0296 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -0.1769 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8228 1.2695 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9708 0.2248 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3012 1.9497 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 3.7373 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 3.7153 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 3.9783 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2020 0.2741 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1636 1.3161 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 2.0060 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 0.5190 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 2.2413 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 4.7392 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 5.1538 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3009 -1.1152 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 -3.6482 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 1.9168 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 0.7374 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 0.2259 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -4.8153 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -1.1074 2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -0.5130 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2954 -3.0094 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 -1.7957 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -4.6532 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -3.0874 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -3.5527 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -6.2063 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -4.7498 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -5.8214 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -6.4082 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -5.0292 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -5.7139 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 19 1 0 0 0 0 3 36 1 0 0 0 0 4 23 2 0 0 0 0 5 30 2 0 0 0 0 6 34 1 0 0 0 0 6 67 1 0 0 0 0 7 36 2 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 39 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 37 1 0 0 0 0 12 39 1 0 0 0 0 12 68 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 27 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 45 1 0 0 0 0 22 28 2 0 0 0 0 22 31 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 33 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 32 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 31 34 2 0 0 0 0 31 59 1 0 0 0 0 32 35 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > 70150565 > 1.2 > 2 27 8 26 24 14 13 18 32 10 7 25 21 35 11 36 9 22 15 23 34 3 30 5 31 19 6 28 37 16 29 20 33 12 1 17 4 > 42 1 0.46 10 -0.47 11 -0.62 12 -0.73 13 -0.14 14 -0.22 15 0.44 16 0.08 17 0.34 18 -0.14 19 0.48 2 -0.43 20 -0.12 21 -0.15 23 0.62 24 -0.08 25 -0.08 26 -0.08 28 0.31 29 0.42 3 -0.43 30 0.66 31 -0.15 32 -0.15 34 0.08 35 -0.15 36 0.66 37 0.36 38 0.28 39 0.78 4 -0.57 45 0.15 5 -0.57 59 0.15 6 -0.53 60 0.15 64 0.15 67 0.45 68 0.37 7 -0.57 8 -0.43 9 -0.57 > 9.8 > 14 1 11 acceptor 1 12 donor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 4 38 40 41 42 hydrophobe 5 10 13 15 16 17 rings 6 10 16 18 20 21 23 rings 6 11 13 14 17 22 28 rings 6 2 18 19 20 29 30 rings 6 22 28 31 32 34 35 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 042E69A500000002 > 131.0863 > 71.289 > 10050765 1 18411140230484700215 11135926 11 18335414690777527644 11513181 2 18411420626470123423 11756154 67 18050854312266411982 12107183 9 18336823079394610777 1361 2 18122343750829190514 13785724 45 18196659483988715822 14937079 2 18194120721243303189 15001296 14 18261103042136402459 150020 26 17987506027384082834 15200665 1 17473546231781858890 15250474 111 18264481952979464401 15320467 1 18194119848489580095 15361156 5 17968102996942711065 15400415 2 18122626321022977341 15781502 13 17264987091187529182 16112460 7 18270414776416310801 19311894 1 17042604791564767798 19319366 153 17316744780245895962 20028762 73 18124879216152971854 20775530 9 17981035320082103914 21033648 29 17203610432147440753 21703447 108 17836920467235535921 22311459 1 18410576175701927732 22889206 1 17985805233209486432 23559900 14 18340205176697445231 4144715 1 18260838068772124841 4394409 98 17107348983356306397 44426695 316 17614816919179924758 4756261 7 18118372187119855922 5104073 3 18198624522344201873 563151 74 16770942616655627642 56633871 153 18339362959965552835 9961470 85 18269264669652080225 > 820.66 15 7.99 1.45 14.7 6.45 0.25 5.48 0.08 -7 -1.45 -1.86 0.09 0.17 > 1779.693 > 457.9 > 2 5 10 $$$$