5368397 -OEChem-04262408463D 96 97 0 1 0 0 0 0 0999 V2000 15.2281 -2.1908 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4556 1.5850 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1061 -2.8610 -1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4150 2.5122 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8778 0.6676 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8246 -1.0385 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9113 -0.4580 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9674 -0.0320 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7313 0.1731 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7358 -0.4029 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3060 -1.1596 -0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.4335 0.6630 -0.1094 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3779 1.0949 2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5774 1.8768 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2818 -1.4535 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3978 -2.2931 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8041 -0.9480 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9238 0.7267 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0727 -1.7583 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2685 1.4031 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5367 1.0026 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4627 -1.1059 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7320 -1.4998 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9149 1.4116 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2932 0.4966 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2761 -0.4773 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 1.2612 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9590 -1.1147 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1468 2.7675 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9178 -2.6257 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8212 0.6922 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7894 -0.4391 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 1.3357 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -0.9706 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 0.6747 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 -0.1794 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 1.2631 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -0.6202 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 2.7681 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -2.1055 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 0.4265 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 0.2318 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 0.7782 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -0.0783 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5003 -1.2022 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8089 -0.0660 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8196 -0.5281 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6336 0.7294 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7830 -0.4791 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8393 -0.0414 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2188 1.3488 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7314 1.9784 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8104 0.2899 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4682 2.1727 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8934 1.6571 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9203 2.7526 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0915 -1.8112 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5484 -2.2647 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7989 -0.6094 2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2530 -2.6948 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7357 -2.0768 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6548 -3.0955 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7017 2.0750 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5191 -2.1885 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1747 -1.9897 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0858 -0.7282 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 -2.2482 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1938 0.7228 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4064 1.8794 -2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3909 2.2017 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5225 -2.5810 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7895 1.9676 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.5771 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2284 0.6041 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 3.3202 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7299 3.0891 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6574 3.1223 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3975 -3.0037 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4632 -3.0226 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 -3.0903 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -0.3978 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 0.6503 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 2.4165 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 -2.0422 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 -0.4149 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4909 0.9011 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -0.6485 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 1.3005 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 3.1771 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 3.1479 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 3.1889 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 -2.5717 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -2.5611 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -2.4169 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 1.8364 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -1.1264 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 71 1 0 0 0 0 2 12 1 0 0 0 0 2 72 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 49 1 0 0 0 0 12 20 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 21 25 2 0 0 0 0 21 63 1 0 0 0 0 22 26 2 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 27 1 0 0 0 0 25 73 1 0 0 0 0 26 28 1 0 0 0 0 26 74 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 32 34 1 0 0 0 0 32 82 1 0 0 0 0 33 35 2 0 0 0 0 33 83 1 0 0 0 0 34 36 2 0 0 0 0 34 84 1 0 0 0 0 35 37 1 0 0 0 0 35 85 1 0 0 0 0 36 38 1 0 0 0 0 36 86 1 0 0 0 0 37 39 1 0 0 0 0 37 41 2 0 0 0 0 38 40 1 0 0 0 0 38 42 2 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 43 1 0 0 0 0 41 87 1 0 0 0 0 42 44 1 0 0 0 0 42 88 1 0 0 0 0 43 44 2 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 M END > 5368397 > 1.2 > 48 10 19 18 49 34 2 22 1 38 51 46 33 32 53 29 28 24 4 26 30 52 5 39 42 3 45 43 17 11 21 35 41 27 16 20 44 8 40 36 50 12 15 25 31 9 23 37 6 14 47 13 7 > 54 1 -0.68 10 -0.14 11 0.34 12 0.34 17 -0.12 18 -0.12 19 0.49 2 -0.68 20 0.49 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.14 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 0.14 4 -0.57 40 0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 0.14 6 0.14 63 0.15 64 0.15 71 0.4 72 0.4 73 0.15 74 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.14 95 0.15 96 0.15 > 11.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 40 hydrophobe 3 5 13 14 hydrophobe 3 6 15 16 hydrophobe 6 5 7 9 11 17 19 rings 6 6 8 10 12 18 20 rings > 44 > 0 > 2 > 9 > 0 > 0 > 1 > 78 > 0051EA4D00000030 > 116.8084 > 71.065 > 12013929 2 18407759256917327081 12559415 86 17313378998510890725 12559415 90 17489871527097007089 14251920 1 18410573993741392233 14251920 17 9151175350664989814 15343295 29 18410853262529329981 16728433 110 17418091053735465232 21026386 74 17531817983116131124 21057603 130 11527943453505314097 22082593 10 16630531739394175520 3092352 35 16805324427640912571 3991529 128 13262396661477783833 54131252 152 17917990599821114919 57303763 39 11819283274210213073 57828716 42 9583516526153490357 9663363 56 16774080686917311697 > 882.02 103.46 2.49 1.19 8.06 0.15 0.33 13.13 6.41 -1.71 -0.45 -0.2 0.11 5.81 > 1808.659 > 506.5 > 2 5 10 $$$$