13864080 -OEChem-12282220003D 58 58 0 0 0 0 0 0 0999 V2000 -1.0583 -1.0884 -2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -2.6011 2.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 0.1543 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -1.2507 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 0.3510 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 -1.4600 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -1.8488 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 1.7646 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -2.0595 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1311 -1.1761 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -1.9381 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -1.3705 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -2.1326 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -0.1171 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -0.8340 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 1.0887 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 1.9788 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 2.4287 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -0.5249 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 2.5970 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 2.7959 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -0.6040 -3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 2.8902 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 2.9565 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 0.3329 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 0.9063 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -2.0009 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 -1.4513 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 0.1674 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 -0.3842 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 2.5020 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 1.9430 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -2.4512 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -2.8730 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -0.8039 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -2.1566 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 -0.5132 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 1.0802 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 1.0024 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 1.2764 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6469 2.9948 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 1.8410 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 2.5583 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 3.2336 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 0.3661 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -1.1537 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 -1.0471 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 2.5523 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -2.7388 3.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 0.3600 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 -0.4300 -3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -1.3495 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 2.5282 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 2.2763 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 3.9312 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 3.9213 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 2.9145 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 2.1578 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 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 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 13864080 > 1.2 > 1 107 38 115 80 62 14 111 109 150 130 122 84 133 49 82 24 73 132 120 72 137 112 142 88 103 90 30 140 127 83 118 67 119 135 33 106 78 41 98 89 57 50 11 148 25 126 70 108 17 123 59 94 100 77 34 95 138 102 5 31 64 42 116 68 128 28 113 121 52 91 117 145 46 48 124 71 4 134 44 74 37 86 139 131 96 47 45 27 92 146 105 39 69 36 32 125 15 8 29 65 63 58 76 149 51 99 81 19 147 66 3 6 26 60 144 61 101 110 23 2 143 93 43 97 9 136 35 7 114 85 104 87 21 54 79 20 56 18 141 129 55 13 22 53 40 16 75 10 12 > 25 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.28 15 -0.29 16 0.14 18 0.14 19 0.14 2 -0.53 20 -0.29 21 -0.28 22 0.28 23 0.14 24 0.14 35 0.15 36 0.15 37 0.15 4 0.14 48 0.15 49 0.45 6 -0.14 7 -0.14 9 0.28 > 10 > 8 1 1 acceptor 1 17 hydrophobe 1 19 hydrophobe 1 2 donor 3 21 23 24 hydrophobe 4 14 16 18 20 hydrophobe 4 3 4 5 8 hydrophobe 6 6 7 10 11 12 13 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 00D38C9000000001 > 45.284 > 40.603 > 10498660 4 18123755245229491169 10675989 125 17183055848330417277 11578080 2 17533197697185573597 13402501 40 18342739658848541664 13965767 371 17030516245316747821 13994607 96 18412538812462228236 14739800 52 18410001131668233754 14765038 42 18129400223430850561 14787075 74 18410008831927500644 15163728 17 17488760968696923799 15209294 21 18113620075356029298 15876981 60 18267584795787967454 17492 54 18200576035113182093 19930381 70 16466983008944648403 20465049 17 12678879192440430517 20715895 44 16453196719030856989 20905425 154 18198073658612685189 21344244 246 17623552560769075151 21623110 236 18341620278301257625 21756936 100 18412257372667928338 23419403 2 17539950085738835071 2838139 119 18272930531676403248 3472631 163 18054791672707159577 392239 28 18188505660808553483 469060 322 17167861967622469508 57527585 21 17416111781796414313 7288768 16 18186240628269194322 > 482.17 11.35 3.85 1.87 20.89 2.35 -1.24 8.78 1.27 -1.08 1.06 -0.94 -1.01 -0.23 > 957.209 > 287.7 > 2 5 10 $$$$