5353283 -OEChem-10091919583D 55 54 0 1 0 0 0 0 0999 V2000 -5.2879 -2.5592 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 1.1742 1.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 3.2219 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 0.8194 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 -0.2707 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 2.2596 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -1.7128 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0592 3.3013 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 4.7132 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9022 -2.1733 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -2.6245 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 2.9742 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 2.4840 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 2.1736 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 1.0437 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -3.0548 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -1.3581 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 0.0801 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -3.9473 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -3.5066 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -2.2542 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -3.0512 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 2.2675 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 0.7182 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 0.6442 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6007 -0.0530 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 -0.2003 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 2.3602 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 2.4584 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 -1.7758 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 3.1182 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 3.2109 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 4.9376 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 5.4428 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 4.8439 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -2.1354 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 -3.4706 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -2.6728 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 2.9096 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 4.0349 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 2.6452 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 3.0827 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 1.1208 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 2.5617 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.7901 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -2.9961 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 -1.4904 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 -1.6589 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 0.3376 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 -3.9904 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 -4.9681 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -3.5694 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -2.2527 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -3.0619 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 1.2454 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 5353283 > 1.4 > 1 53 89 48 35 67 52 16 5 84 15 87 66 18 19 31 32 82 29 95 59 47 72 83 34 40 80 74 56 33 63 24 41 86 88 97 93 50 27 44 54 105 22 65 25 8 20 21 91 62 70 75 55 43 38 73 57 14 45 104 68 90 99 37 58 78 4 46 42 26 10 85 77 92 71 103 23 60 28 30 100 39 6 101 81 9 69 2 36 51 76 98 11 49 79 61 13 7 64 94 96 3 102 17 12 > 27 1 -0.68 10 -0.29 11 -0.15 13 0.14 14 0.06 15 -0.29 16 -0.15 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 36 0.15 37 0.4 38 0.15 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 7 0.42 > 14 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 12 13 14 15 hydrophobe 4 4 5 6 8 hydrophobe > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 0051AF4300000001 > 9.6648 > 40.654 > 10074138 170 16098498635396655506 11273773 38 17905324031619881057 12925494 130 18193272993087649277 12978246 48 18337951298124772394 1361 2 17474109800137204840 14117953 113 17474102107950725078 14251764 38 18409168770821434495 144659 178 18266181617436199612 14932702 115 18057602058196390512 15322687 12 18124877012972100562 16760501 71 18267875986824745963 21734292 116 18338797943410493615 245318 6 17606694783487411766 325973 47 18194964037037891524 338550 245 18408604794655347780 6433294 58 18411419514247030332 > 455.72 11.34 7.18 0.91 3.79 1.09 -0.1 1.39 0.39 1.94 0.45 -0.34 0.49 0.06 > 860.496 > 279.8 > 2 5 10 $$$$