1118937 -OEChem-04252416323D 46 48 0 1 0 0 0 0 0999 V2000 0.7914 0.4999 -1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 2.0075 1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -5.2753 -0.0834 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6439 -4.3871 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 1.8533 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 0.4226 -1.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -4.2771 0.4772 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7492 0.6151 0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7682 0.5723 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -0.6092 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 3.7498 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 0.5165 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 2.4530 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 0.5901 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 0.4766 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -1.8587 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 0.4945 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -0.4416 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 0.5511 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 3.4535 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 4.7418 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -2.9833 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 -1.5662 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -2.8371 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 0.4543 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 0.3986 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 0.3851 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 0.5956 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 2.2725 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 4.2134 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 0.6340 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 -1.9486 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 0.5206 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 0.5650 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 4.3766 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 2.8076 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 2.9404 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 4.9389 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 4.3577 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 5.6949 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 -1.4528 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -3.6904 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.4660 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 0.4576 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 0.3670 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 0.3423 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 27 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 1118937 > 0.8 > 4 42 33 30 8 14 29 11 26 39 38 7 20 12 37 3 16 35 17 40 27 22 13 18 31 15 28 32 10 23 34 24 9 1 5 25 21 6 19 41 2 36 > 35 1 -0.53 10 -0.14 11 0.06 12 0.08 13 0.57 14 -0.15 15 0.31 16 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 29 0.37 3 -0.52 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.52 41 0.15 42 0.15 43 0.15 44 0.45 45 0.15 46 0.15 5 -0.73 6 -0.62 7 0.91 8 0.59 9 -0.14 > 6 > 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 6 acceptor 3 11 20 21 hydrophobe 6 10 16 18 22 23 24 rings 6 6 15 17 25 26 27 rings 6 9 12 14 15 17 19 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 001112D900000004 > 79.821 > 55.935 > 10305334 12 16980058702866396058 105312 117 18270122288416167340 107951 10 18270407083254268254 11582403 64 16048365568917977432 11796584 16 18271249306048078870 12160290 23 18272366494927431673 12363563 72 17909832372653795598 12553582 1 18192992844649386315 12714826 92 17987816227227883412 12788726 201 18337377331754284219 133893 2 17543047010646074261 13681431 1 17477476973151066945 14022347 108 18122608711999344739 14251757 5 18336263560692459503 15439362 3 17543630833787755881 15463212 79 18337102367631651952 16752209 62 18337374003096328145 18785283 64 17544476349923995561 20600515 1 17758357006364786153 20642791 178 17977097959836093747 20739085 24 16614192674097390347 21033648 29 18270961224520831968 21120745 212 18049745188427779812 21304303 282 18266151999209156237 21756936 100 17531546316752043448 22956985 138 17758134613649588763 23366157 5 17543064581389008417 23557571 272 18124860511612556872 23559900 14 18194952174965779040 3729539 64 17479760224973390214 4015057 19 16917061123628518808 4921388 177 18341337764168664636 5385378 56 17762630490461699521 59755656 520 17773889601304458753 81228 2 18200026378088589329 > 517.23 8.45 5.9 1.74 11.42 5.47 0.07 -6.87 2.19 -10.88 -0.93 0.65 -0.14 -0.53 > 1128.944 > 280 > 2 5 10 $$$$