6440986 -OEChem-03292405163D 96 97 0 1 0 0 0 0 0999 V2000 15.2901 -1.8905 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3111 2.1346 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7398 0.9066 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8850 -0.0610 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2421 -1.0260 0.1186 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3895 -0.0913 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5911 0.1615 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0295 -1.8747 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8522 0.3903 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7274 -1.1077 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9382 1.7752 0.3521 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2673 1.5743 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3101 2.0014 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5567 0.1896 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2857 1.7761 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9764 1.0226 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4441 -1.6042 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7380 0.6276 2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 0.9199 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6456 -1.9271 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2133 1.3019 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2854 -0.4605 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1408 0.3797 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8643 1.0769 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2192 -1.0034 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 2.5472 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 0.4899 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9552 -1.6596 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9658 -3.1277 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 1.0865 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7907 -1.0022 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 0.3833 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 -1.5591 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 0.8879 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -0.8225 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 2.3458 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -1.2928 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 0.0242 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 -0.4051 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 0.2987 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 -2.7435 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -0.6428 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5999 -0.6449 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7810 0.4956 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6038 -0.4783 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2486 -2.3763 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9033 -2.6795 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3741 0.3878 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4174 -0.3137 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4613 2.5172 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1099 2.0257 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7973 0.8440 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5401 2.3731 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2035 2.4627 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5898 2.8086 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5899 1.5980 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1333 2.8206 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9783 1.3521 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1018 -1.8046 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8279 -2.1726 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4580 -2.0089 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3379 0.5000 3.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7387 0.2302 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6283 1.7031 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4818 1.9621 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0860 -2.6377 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9580 -1.3319 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0959 -2.5167 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4880 -2.4966 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9396 2.3613 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2937 0.7221 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8408 1.0706 -3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3468 3.0131 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0260 -0.6478 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4291 2.6871 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9590 3.0617 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 3.0947 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -0.5719 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9898 -3.5063 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4604 -3.3195 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4843 -3.7132 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 2.1356 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 0.0606 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2946 -0.6741 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3749 -2.6153 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4676 0.2347 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 2.5678 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 2.6603 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 2.9798 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -1.0107 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 0.6266 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 1.3105 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -3.3914 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -3.0271 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 -2.9808 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -1.6506 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 69 1 0 0 0 0 2 11 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 8 1 0 0 0 0 5 45 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 21 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 23 2 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 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 25 3 0 0 0 0 23 24 1 0 0 0 0 23 74 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 30 1 0 0 0 0 27 78 1 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 32 2 0 0 0 0 30 82 1 0 0 0 0 31 33 1 0 0 0 0 31 83 1 0 0 0 0 32 34 1 0 0 0 0 32 84 1 0 0 0 0 33 35 2 0 0 0 0 33 85 1 0 0 0 0 34 36 1 0 0 0 0 34 38 2 0 0 0 0 35 37 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 39 2 0 0 0 0 37 41 1 0 0 0 0 38 40 1 0 0 0 0 38 90 1 0 0 0 0 39 42 1 0 0 0 0 39 91 1 0 0 0 0 40 42 2 0 0 0 0 40 92 1 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 M END > 6440986 > 1.2 > 1 28 21 13 19 37 29 30 34 24 35 17 7 10 2 15 38 26 8 3 25 33 11 40 14 12 22 4 6 9 27 31 16 5 39 23 18 32 20 36 > 50 1 -0.68 10 -0.28 11 0.28 14 -0.07 15 0.14 16 -0.28 19 -0.15 2 -0.68 20 0.14 21 0.14 22 -0.06 23 -0.15 24 -0.14 25 -0.06 26 0.14 27 -0.15 28 -0.07 29 0.14 3 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 40 -0.15 41 0.14 42 -0.15 5 0.28 6 0.14 65 0.15 69 0.4 7 -0.14 73 0.4 74 0.15 78 0.15 8 0.14 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 90 0.15 91 0.15 92 0.15 96 0.15 > 9.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 29 hydrophobe 1 36 hydrophobe 1 41 hydrophobe 3 3 12 13 hydrophobe 3 6 17 18 hydrophobe 6 3 4 5 7 8 10 rings 6 6 9 11 14 15 16 rings > 42 > 2 > 0 > 8 > 0 > 0 > 1 > 1 > 0062481A00000001 > 98.3977 > 60.899 > 12013929 2 18341328972038346090 12559415 86 18260547814075198132 12559415 90 17775001310396424393 14251920 1 18410293614023546640 15061470 23 18060418053266856609 15343295 29 18342735205668529733 16728433 110 16916784133330693560 232437 2 18341330072589268662 3092352 35 18271525395246907799 3991529 128 14779266410810067514 57303763 39 13912330109860564169 57828716 42 8286197254428895421 9663363 56 14908184157224059770 > 852.6 98.22 2.52 1.3 12.8 0.51 0.09 -15.71 -2.11 -0.68 0.17 -3.13 -0.29 -0.6 > 1732.213 > 494.5 > 2 5 10 $$$$