5280489 -OEChem-04182421263D 96 97 0 0 0 0 0 0 0999 V2000 -12.8901 -0.8145 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8997 0.4410 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2559 -0.0801 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9687 -0.5754 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1325 1.4021 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2584 -1.6458 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7656 -0.0110 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7051 -0.2704 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1937 2.0628 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -2.4292 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9254 1.2838 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7507 -1.5779 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5294 -1.0270 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1074 -2.1999 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5556 1.4186 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4673 1.2391 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5162 -0.7258 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5386 0.5604 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9033 2.1251 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6162 -2.3640 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3101 -0.1674 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2794 0.1212 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0143 -0.8203 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0576 0.8903 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0214 -2.2597 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 2.3079 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8238 -0.2163 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 0.3903 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 -0.7696 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 1.0456 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -0.0528 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.4561 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -0.5222 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 1.0661 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -1.9381 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 2.4996 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 0.2540 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 0.3050 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -0.0913 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 0.6895 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9809 -0.5336 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6780 -0.1942 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9007 -0.0578 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6261 -1.0679 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1180 1.8792 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7657 1.5561 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0309 -2.3289 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6555 -1.1947 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9377 3.0589 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7245 2.2123 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1799 -3.0184 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7999 -3.1441 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3418 -1.5315 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6340 -1.6498 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3301 -0.0788 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2784 -2.8883 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0093 -2.6823 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2289 -2.1122 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8973 2.2601 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8132 0.9231 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4766 1.8465 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3367 1.6674 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9395 0.5977 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8023 2.0723 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5940 -1.7437 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7350 1.5667 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4085 2.7969 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3430 2.7487 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2131 1.5415 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0172 -2.8518 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0083 -3.1587 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9808 -1.7688 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2338 0.8426 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 -0.8649 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -2.7392 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5673 -2.8803 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5251 -2.3381 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 2.9103 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 2.8471 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 2.3189 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8440 0.8237 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -0.6420 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3867 -1.7974 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 2.0792 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 0.9825 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -0.5839 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -2.0922 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -2.6440 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -2.2497 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 3.1529 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 2.8941 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 2.6034 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 1.2785 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -0.7259 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -1.1040 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 1.7091 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 6 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 9 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 10 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 12 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 21 2 0 0 0 0 17 65 1 0 0 0 0 18 22 2 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 23 1 0 0 0 0 21 73 1 0 0 0 0 22 24 1 0 0 0 0 22 74 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 29 1 0 0 0 0 27 81 1 0 0 0 0 28 30 1 0 0 0 0 28 82 1 0 0 0 0 29 31 2 0 0 0 0 29 83 1 0 0 0 0 30 32 2 0 0 0 0 30 84 1 0 0 0 0 31 33 1 0 0 0 0 31 85 1 0 0 0 0 32 34 1 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 38 2 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 39 1 0 0 0 0 37 93 1 0 0 0 0 38 40 1 0 0 0 0 38 94 1 0 0 0 0 39 40 2 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 M END > 5280489 > 1.2 > 1 28 7 40 17 35 41 14 3 16 36 15 19 4 45 46 9 18 34 43 20 21 27 32 48 38 44 37 11 30 6 47 12 29 24 25 42 2 33 39 23 26 5 10 31 22 8 13 > 46 1 0.14 10 0.14 11 -0.28 12 -0.28 17 -0.15 18 -0.15 19 0.14 2 0.14 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.14 36 0.14 37 -0.15 38 -0.15 39 -0.15 40 -0.15 65 0.15 66 0.15 7 -0.14 73 0.15 74 0.15 8 -0.14 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 0.14 93 0.15 94 0.15 95 0.15 96 0.15 > 11.6 > 8 1 25 hydrophobe 1 26 hydrophobe 1 35 hydrophobe 1 36 hydrophobe 3 1 13 14 hydrophobe 3 2 15 16 hydrophobe 6 1 3 5 7 9 11 rings 6 2 4 6 8 10 12 rings > 40 > 0 > 0 > 9 > 0 > 0 > 1 > 1 > 005092E900000001 > 107.3745 > 40.601 > 12013929 2 18335422383153138297 12559415 90 18060138726633780057 14251920 1 18335138695693295840 14251920 17 10375870775299229502 15061470 23 18343022207034222081 15274700 256 18131351904611325857 15343295 20 18201720666369187464 15343295 29 18261108566355856085 16728433 110 18273214232005797408 20580484 106 18131350804988421065 21057603 130 12103842355572574833 22082593 10 17418377991599697928 23581129 1 18409448098129516901 3092352 35 18409730695396029903 3991529 128 11025796500682120577 54131252 152 17989205976584578239 57828716 42 11167938066256400645 9663363 56 16702023084157593288 > 823.18 96.17 2.28 1.06 3.29 0.23 0.02 10.93 1.86 -0.93 -0.09 0.07 -0.07 -0.22 > 1665.583 > 477.9 > 2 5 10 $$$$