5281243 -OEChem-09032120363D 98 99 0 1 0 0 0 0 0999 V2000 14.2202 -2.1983 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0226 0.6331 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9752 0.1614 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1158 0.0269 0.0663 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1845 -1.2411 -1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7962 -2.2639 -0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6367 -1.0671 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4205 -0.0200 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2955 1.0766 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3384 0.8139 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8431 0.5990 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3903 -2.0845 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7374 0.0221 -0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8597 -0.1143 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 -0.2077 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1339 0.3016 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 0.0594 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5500 0.8840 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4806 -1.4322 -2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2820 -0.9491 2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6834 0.6429 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4437 -0.4271 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1694 0.0369 2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2430 0.4900 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9418 -1.2753 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -0.7536 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5287 -1.5910 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 1.4592 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 -3.0501 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5141 -0.7097 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 1.5169 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 -0.9543 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 2.5323 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 2.6308 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -0.0728 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -0.3129 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 4.0287 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 1.6084 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.6894 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -1.7609 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 1.6717 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 0.6005 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2226 0.9805 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8159 -1.1562 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2148 -1.6270 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5121 -3.2684 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3653 0.6438 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0616 2.0576 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9504 1.2393 -3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8809 0.2843 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9869 0.8471 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2001 1.8451 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7867 1.6893 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3161 0.4604 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7437 -2.8395 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8782 -1.0556 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4008 -1.1254 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6599 -0.3229 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3400 1.3402 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5826 0.4280 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3635 1.8573 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0471 1.0687 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 -2.1280 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4785 -1.8602 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9422 -1.4049 -3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 -0.9957 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6445 0.0024 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7265 -1.7512 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5758 -2.9126 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7703 0.0930 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9852 1.5480 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3394 -0.9475 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1223 0.3257 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7339 0.7691 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3935 0.4460 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5961 -1.8473 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 -0.8177 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -0.7969 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0861 -1.6504 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 2.3145 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3644 -3.4103 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 -3.2353 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 -3.6797 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 0.3351 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 0.7070 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -1.9869 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 3.3626 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 0.9624 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 4.5050 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 4.0515 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 4.6549 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 0.6173 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 1.6922 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -2.3934 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -1.9479 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -2.1100 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 2.6392 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.3666 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 69 1 0 0 0 0 2 13 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 12 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 0 0 0 0 13 16 1 0 0 0 0 13 56 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 23 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 24 1 0 0 0 0 21 71 1 0 0 0 0 22 25 2 0 0 0 0 22 70 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 35 2 0 0 0 0 32 86 1 0 0 0 0 33 34 1 0 0 0 0 33 87 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 36 1 0 0 0 0 35 88 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 41 1 0 0 0 0 38 92 1 0 0 0 0 39 42 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > 5281243 > 1.2 > 4 89 95 1 101 8 109 60 44 21 70 48 77 88 22 154 80 86 36 49 72 12 121 132 5 7 115 50 25 61 16 30 108 79 122 52 9 66 142 45 67 139 133 156 131 97 83 92 43 73 129 29 2 90 138 155 145 117 114 91 19 149 11 62 24 81 65 134 58 137 144 100 33 3 42 71 118 94 119 128 76 124 87 63 54 130 41 136 107 38 120 47 34 112 20 113 148 27 75 37 78 141 143 55 104 99 17 51 126 18 105 10 96 146 26 13 147 59 93 68 110 64 125 111 151 31 85 23 123 74 28 46 14 106 116 39 102 82 103 150 153 6 84 135 15 98 140 32 40 152 56 69 127 35 57 53 > 52 1 -0.68 12 -0.29 13 0.28 14 -0.14 15 -0.29 16 0.14 17 -0.28 2 -0.68 20 0.14 21 -0.15 22 -0.15 23 0.14 24 -0.14 25 -0.15 26 0.14 27 -0.14 28 -0.15 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.14 37 0.14 38 -0.15 39 -0.15 4 0.28 40 0.14 41 -0.15 42 -0.15 55 0.15 57 0.15 6 0.42 69 0.4 7 -0.28 70 0.15 71 0.15 75 0.4 76 0.15 8 0.14 80 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 92 0.15 93 0.15 97 0.15 98 0.15 > 11.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 29 hydrophobe 1 37 hydrophobe 1 40 hydrophobe 3 3 9 10 hydrophobe 3 8 18 19 hydrophobe 6 3 4 5 6 7 12 rings 6 8 11 13 14 16 17 rings > 42 > 3 > 0 > 9 > 0 > 0 > 1 > 1 > 005095DB00000004 > 109.6982 > 60.899 > 11409948 8 10592044665393230609 11478447 183 17675926504446744900 11828042 206 17749954474793333476 12013929 2 18261110794520651929 12559415 86 17603301532154488717 12559415 90 16774081778667453497 14251920 17 8718828678182898913 15343295 29 18343585128457929649 16728433 110 18342740763425523296 16992610 120 16081087095448452657 20737093 207 16845566540385100639 21102433 48 17060621100880763070 3092352 35 17989204881393621903 3991529 128 11097854095126152192 57303763 176 18201725021092110297 > 852.6 88.28 2.58 1.97 6.03 0.89 0.88 -29.94 35.84 -4.87 -0.54 2.12 -0.22 1.82 > 1729.043 > 495.6 > 2 5 10 $$$$