5281224 -OEChem-09272321063D 96 97 0 1 0 0 0 0 0999 V2000 -15.2150 2.2071 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4443 -1.6082 -0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0998 2.8689 1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4097 -2.4850 1.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8810 -0.6762 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8270 1.0225 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9145 0.4476 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9696 0.0106 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7313 -0.1745 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7357 0.4047 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3040 1.1609 0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4315 -0.6611 0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3861 -1.1165 -2.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5793 -1.8787 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2878 1.4120 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3996 2.2891 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8016 0.9522 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9217 -0.7101 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0702 1.7633 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2665 -1.3874 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5366 -1.0038 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4625 1.1076 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7262 1.5100 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9101 -1.3762 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2932 -0.4977 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 0.4788 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0457 -1.2620 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9589 1.1161 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1465 -2.7678 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 2.6271 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8212 -0.6928 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 0.4403 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5222 -1.3361 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 0.9717 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -0.6748 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 0.1802 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -1.2633 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.6210 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -2.7682 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 2.1058 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 -0.4265 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -0.2313 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.7780 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.0787 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8147 0.0529 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5056 1.1858 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6374 -0.7645 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8241 0.4959 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7810 0.4866 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8380 0.0573 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2295 -1.3756 -2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8196 -0.3164 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7402 -2.0002 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4720 -2.1792 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9226 -2.7545 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8920 -1.6496 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0996 1.7568 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8054 0.5589 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5551 2.2250 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2564 2.6799 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6570 3.0933 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7351 2.0917 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7013 -2.0762 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5188 2.1910 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1255 2.2552 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0785 0.7414 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1658 2.0055 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1877 -0.6783 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -2.1775 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3989 -1.8258 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5033 2.5899 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7713 -1.9609 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1389 0.5758 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -0.6042 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2118 -3.3164 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7612 -3.0754 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6223 -3.1398 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4326 3.0201 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4284 3.0091 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 3.0917 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 0.3969 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.6492 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -2.4172 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 2.0435 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 0.4148 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.9005 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 0.6486 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -1.3001 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 -3.1911 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -3.1478 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -3.1754 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 2.5584 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 2.5760 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 2.4162 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -1.8364 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.1271 -0.0092 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 > 5281224 > 1.2 > 1 41 26 4 31 39 23 11 27 12 25 3 42 36 37 38 46 19 17 22 30 18 35 40 24 32 15 44 33 21 5 8 34 28 43 20 47 2 29 13 6 45 10 14 9 7 16 > 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 > 2 > 0 > 9 > 0 > 0 > 1 > 78 > 005095C800000001 > 116.9207 > 71.067 > 12013929 2 18202566202187179475 12559415 86 18186802461678889748 12559415 90 18273213114285587248 14251920 1 18408603669025899438 15061470 23 18342175596387521705 15219723 13 18187643570984544274 15343295 29 18410852149889940749 16728433 110 18059293266985872856 21057603 130 10303813178010839739 232437 2 18408322212336872726 24893992 56 9007060150790883470 3092352 35 18341048606297795535 3991529 128 15864068784402846683 57303763 39 11386374751280890969 57828716 42 9223228551267800693 9663363 56 15913329100013321306 > 882.02 103.45 2.49 1.19 8.05 0.17 -0.32 13.02 -5.47 -1.88 0.45 -0.02 0.1 -5.98 > 1808.726 > 506.5 > 2 5 10 $$$$