70612986 -OEChem-05092423403D 44 45 0 1 0 0 0 0 0999 V2000 -3.6884 -2.1846 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 -2.9400 0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 -2.2254 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -2.9759 -0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -0.7401 -0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5363 -0.7581 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 0.5155 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 -0.7723 -2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -0.7540 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -0.7873 0.5629 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5642 -2.0657 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -0.7999 1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 1.6977 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 0.4663 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 0.4239 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -2.1090 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 2.8310 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 1.5993 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 0.3724 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 1.5882 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 2.7817 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 1.4854 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 2.7012 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 2.6498 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -1.7333 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -0.6595 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 0.0099 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -0.7356 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -0.7958 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 0.2067 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.1666 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -1.4651 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 1.7920 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -0.4373 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 3.7538 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 1.5615 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -0.5140 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 1.6413 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 3.6644 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 -3.0317 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 1.4471 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 3.6082 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 3.5168 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -3.0705 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 44 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 3 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 70612986 > 0.8 > 3 124 83 113 128 17 105 81 92 131 97 4 56 25 103 135 62 27 15 143 72 34 75 36 60 129 122 85 119 48 134 32 37 89 104 76 127 6 82 111 39 141 80 68 13 64 23 57 51 21 125 109 31 19 18 47 59 123 106 63 100 73 110 139 91 116 52 38 95 112 90 10 45 121 130 87 46 22 132 30 41 12 67 69 44 118 114 5 107 137 78 70 117 9 49 20 54 7 133 14 84 126 96 99 71 28 102 35 42 98 136 50 16 74 138 61 65 93 26 58 43 40 79 53 140 88 55 24 108 1 66 29 33 101 86 77 142 11 8 2 94 144 120 115 > 36 1 -0.65 10 0.34 11 0.66 12 0.14 13 -0.15 14 -0.15 15 -0.14 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 28 0.15 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 44 0.5 5 0.34 6 -0.28 7 -0.14 9 -0.29 > 6 > 10 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 1 2 11 anion 3 3 4 16 anion 6 15 19 20 22 23 24 rings 6 7 13 14 17 18 21 rings > 24 > 0 > 2 > 0 > 1 > 0 > 1 > 1 > 043577FA00000003 > 69.6018 > 50.866 > 10366900 7 18193835066271461490 10498660 4 18336255859758517188 10670039 82 18190186870218020500 11405975 8 18335699412501412282 12173636 292 18410849984377532863 12403260 363 18192417779241445578 12422481 6 18044068226127779176 12633257 1 18265043652839089006 12788726 201 18337943614903241611 13140716 1 18335419028203762634 13224815 77 18261949756083499860 13583140 156 17460308842218026219 13944108 23 16820514948291751925 14178342 30 18188769573500485762 14466204 15 17615400364210268872 14955137 171 17391622290248332650 15163728 17 17970933235095493828 151778 21 18339929199136201584 15238133 3 18267306430989966544 15295992 7 17969514718269897395 16752209 62 15984833579441138619 17868525 174 17827349978328792112 17980427 23 18054194736577292106 19862831 5 17060345127846802808 19930381 70 17257649448588395793 20286276 3 18410580573790402734 21475661 188 17899973833724511501 21864079 5 18408318899920347848 22182937 141 18341898515020183481 22393880 68 18272094924414434748 22907989 373 17917416666849918205 23227448 37 18411703218333178445 23558518 356 18187649136702756371 23559900 14 17987234430905934294 312423 11 18410001148278766742 340366 18 18057600958658811118 469060 322 18046918344391035537 474 4 17895196635857907308 5048184 11 18410013229979676273 5104073 3 18333732411794779130 5252454 2 18410860957834747296 53777708 50 18411130342457219330 6287921 2 18261120728606148676 7399639 24 17982446293789172290 7808743 9 18334864964954745820 9981440 41 18263916816956307400 > 470.43 9.79 3.77 1.35 2.86 0.03 -0.11 5.93 -0.17 -0.03 0.02 -0.29 -0.07 -0.79 > 1000.404 > 259.8 > 2 5 10 $$$$