51692889 -OEChem-04232403473D 55 54 0 1 0 0 0 0 0999 V2000 -4.6655 2.9176 1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -2.3186 0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -1.7153 -1.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 0.2211 1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9652 0.6785 -1.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 2.6199 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 2.9150 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 2.2122 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 3.3399 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 1.8736 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 2.3410 0.5792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3481 1.4826 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 1.0239 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 -1.5163 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4684 -2.3431 -0.6413 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4295 1.0923 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 -0.1558 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -2.6812 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 -3.8351 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 0.6658 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -3.7284 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -2.4450 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -2.6448 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 3.5050 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 1.8052 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 2.0319 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 3.7167 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 3.0249 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.3411 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 3.5442 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 4.3024 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 1.0499 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 2.7341 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 2.2013 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 0.6468 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 2.3166 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 1.0444 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -1.3917 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 -3.2945 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 1.9479 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 0.2672 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -0.1531 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 -2.9503 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -1.7730 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 2.2930 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -4.8069 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 -1.8137 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 -2.3137 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -4.6270 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -1.6974 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -2.0554 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4597 -0.0723 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -3.0222 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -1.6993 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.3569 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 47 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 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 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 51692889 > 1.4 > 1 71 81 51 88 57 36 115 12 73 50 25 56 75 5 77 2 47 60 30 101 103 61 113 45 104 35 87 119 79 96 106 14 82 53 58 91 78 69 17 95 9 44 100 55 65 34 16 76 84 102 70 21 98 74 120 39 20 80 85 40 7 111 26 6 15 46 38 110 19 28 37 86 33 72 48 99 24 3 118 116 4 18 94 22 43 107 31 11 105 13 41 89 29 23 92 114 97 64 83 42 52 68 32 59 62 117 27 66 8 108 109 93 112 54 49 67 63 10 90 > 24 1 -0.68 11 0.42 13 -0.29 14 0.42 15 0.28 16 0.06 17 -0.29 18 0.14 19 -0.29 2 -0.68 20 0.66 21 -0.29 22 0.14 3 -0.68 37 0.15 4 -0.65 42 0.15 45 0.4 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 52 0.5 > 14 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion > 23 > 3 > 0 > 2 > 0 > 0 > 1 > 1 > 0314C55900000001 > 19.2168 > 50.807 > 10670039 82 18410289233774291042 10939801 23 18191582172301769904 11014199 57 17834113422138292762 11200772 71 17971774400346103420 11513181 2 18130503037724985982 11756154 5 17898853723296077114 12038231 1 18410010992470071871 13122387 1 18050001095664091471 14251757 5 18264498462976344148 144659 178 18335991943151561812 14647877 51 18196936578785080542 14866123 147 18411133662419128626 15927050 60 18269272362165263317 16719943 64 18409165523931497874 20771845 165 17536586301612548613 21796203 349 16827879511802456458 238918 7 18202285827381687694 3052486 1 18335993038372951284 338550 245 18334862688985458852 602551 16 18411697716754554216 6433294 58 18050005485236634652 9543594 6 18338238163649189686 > 443.98 11.72 5.89 1 16.62 2.74 0.15 -5.04 -2.12 -3.84 0.12 -0.11 -0.15 -0.44 > 835.885 > 274.2 > 2 5 10 $$$$