51360360 -OEChem-05042401383D 61 65 0 1 0 0 0 0 0999 V2000 -2.3234 -2.1621 -1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 0.7808 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 -0.3566 -0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 0.3509 -0.7579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 2.2574 -1.5379 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 0.5617 -1.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 -1.9625 -1.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 1.7290 -2.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 0.4141 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 1.4727 0.5882 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2465 -0.4008 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 0.9033 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 0.3706 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 1.6324 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -0.9016 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -0.6822 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -2.1126 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 1.3886 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 -1.9450 2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -3.3695 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 2.9156 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 -3.1457 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -0.0288 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 -1.5680 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 3.6685 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 -1.0204 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 1.0401 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 -0.9964 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 1.0867 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3940 0.0797 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 1.2967 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 0.9703 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 -1.3523 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -0.6586 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 1.5737 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 0.0683 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.2889 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 1.2224 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 1.9261 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 2.5426 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -1.0980 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 -0.3830 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 0.1427 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 -2.2940 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -1.9117 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -1.7755 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 -2.1606 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -4.1965 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -3.6661 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 3.5280 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 2.9442 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 -2.9878 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -4.0440 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 3.1387 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 4.6646 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 3.8007 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 -2.7883 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 1.8226 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4688 -1.7706 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0338 1.9115 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4722 0.1443 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 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 28 2 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 51360360 > 1 > 1 87 46 16 75 37 84 73 63 23 59 109 76 79 103 69 11 49 88 108 17 74 115 83 70 100 92 97 98 66 106 38 7 77 107 56 110 43 104 54 14 30 33 18 61 113 44 35 102 91 86 114 4 95 105 15 90 94 111 52 116 58 64 19 101 22 48 55 112 89 40 78 13 51 93 47 45 36 28 67 80 81 26 3 10 60 2 99 24 31 85 42 6 71 82 53 9 20 96 50 32 27 41 68 12 5 65 25 57 21 39 62 8 72 34 29 > 25 1 -0.57 10 0.45 13 0.27 14 0.27 15 0.26 18 0.01 2 -0.81 23 0.12 24 0.69 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 4 0.31 5 -0.34 57 0.37 58 0.15 59 0.15 6 -0.42 60 0.15 61 0.15 7 -0.55 9 0.3 > 7.4 > 10 1 1 acceptor 1 2 cation 1 25 hydrophobe 1 7 donor 3 4 5 18 cation 5 3 7 23 24 26 rings 5 4 5 6 8 18 rings 6 15 16 17 19 20 22 rings 6 2 9 11 12 13 14 rings 6 23 26 27 28 29 30 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030FB26800000001 > 61.5348 > 50.85 > 10622 236 17680418949970883898 10721379 63 18271250533839422888 11405975 8 18130787910405377201 11796584 16 17703798071310883231 12107183 9 18201160949666473049 12166972 35 18188487974460457658 12236239 1 18334297604681314829 12422481 6 18272369711721104711 13533116 47 18408324392982845128 13782708 43 18333732421065357627 14347332 77 18261109626041848117 15119646 104 18410292497501224958 15183329 4 18202008733287163341 15250474 111 17986942132479730687 15419008 42 17770218254906994885 17857418 61 18342736325615828647 1979834 28 17203612549492491022 20567600 234 12895063016371560003 21641784 216 15068613864905531183 21703447 108 16911701240681928007 2303208 19 16226057690912688641 23522609 53 18192742032009080765 23559900 14 16844746307703188108 23569943 247 18115302264212823587 3004659 81 18342747307905233702 3411729 13 17631161082417915216 34797466 226 15357704123353093895 3680242 22 18340773645546938471 394071 54 13614233819540317394 4073 2 18195528331400362273 46194498 28 17603584127985516118 463206 1 18410007737175622826 5104073 3 18130229371609878355 513202 73 17895756197694198565 57816373 69 17416966136790844046 960060 61 18261964032533712548 > 576.65 17.79 3.47 1.68 19.76 0.29 0.22 -9.17 -2.23 -6.11 -0.55 -2.25 0.36 -2.61 > 1229.671 > 316.7 > 2 5 10 $$$$