4122720 -OEChem-06191300453D 58 60 0 1 0 0 0 0 0999 V2000 2.1733 0.4442 0.4300 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 -5.2405 -0.9663 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 -3.4427 -1.8912 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 -4.0350 0.0847 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7867 -1.2060 -0.2999 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 0.5635 2.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 2.0814 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -0.0593 -0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 0.0576 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 1.3229 0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 1.0589 -1.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7153 1.7155 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 2.7294 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 1.5446 -2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 0.3477 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 3.2021 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7540 1.2596 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -1.0625 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 2.4125 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 4.4309 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 2.8519 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -1.8118 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -1.6500 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 4.8704 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 4.0807 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -3.1486 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 -2.9867 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -3.7360 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -3.9501 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 -0.0504 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -0.2033 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -0.2880 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 -0.5936 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -0.6782 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -0.8310 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -0.0162 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 1.4373 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 2.8088 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 3.3664 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 2.8451 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 2.6331 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 1.1695 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 1.1667 -3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8930 0.1755 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7200 1.7246 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 1.5414 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 1.4763 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 5.0564 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -1.3554 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 -1.0785 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 5.8271 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 4.4277 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -3.4443 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -4.7757 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -0.0165 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -0.1672 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 -0.7111 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -0.8614 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 30 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 35 1 0 0 0 0 6 15 2 0 0 0 0 7 21 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 M END > 4122720 > 1.8 > 1 78 99 3 35 111 18 36 88 80 68 42 43 57 103 62 65 2 48 100 84 112 32 109 69 76 7 46 77 44 86 19 15 73 4 21 33 51 67 12 85 58 79 20 107 102 90 66 28 55 92 41 104 96 83 98 34 97 105 8 30 81 25 71 40 47 17 38 39 13 72 70 31 49 5 95 6 75 89 10 50 53 74 82 23 22 110 37 45 94 60 59 54 16 101 9 87 93 56 52 108 91 29 63 64 61 27 24 14 11 106 26 > 44 1 1.49 10 -0.66 11 0.3 13 0.44 15 0.54 16 -0.14 18 0.09 19 -0.15 2 -0.34 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 -0.01 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.34 47 0.15 48 0.15 49 0.15 5 -0.19 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.27 8 -0.65 9 -0.65 > 10 > 7 1 17 hydrophobe 1 6 acceptor 1 8 acceptor 1 9 acceptor 6 16 19 20 21 24 25 rings 6 18 22 23 26 27 28 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 003EE86000000001 > 82.8574 > 35.538 > 10483366 6 18337940226537509341 11014199 57 18124594451611308858 11285246 1 17980441811383430247 11513181 2 17194342824466968918 12788726 201 17970061154496799352 14068700 675 18201435939041917671 14114206 34 17240478121988853040 14117953 113 18412548708715548951 14251757 5 18335699425591724044 14279260 333 17894630310962701018 14674994 50 17845639447796940847 15320294 125 17824248316383309570 15448158 6 17907865354935734071 15927050 60 17548131130949597661 19311894 1 18410007771556512026 19319366 153 17531523170534430706 19930381 70 18122060906469659497 19958102 18 18198067989324699286 20511986 3 17458616758490585704 20764821 26 18338812185669578293 20775438 99 17191460966331344855 20775530 9 17981329202659656806 21796203 349 17829935170509555608 23559900 14 18337947999764508217 3027735 51 18125714583181907121 3383291 50 18412820287976989235 340366 18 18336828688373901081 4280585 95 18335697243843887304 4394409 98 18115866300233755949 4409770 3 18262796259646213796 5085150 59 18193259811468780704 508706 21 18198070187957175044 56638632 33 17983864663931317995 70251023 43 18045504372326958755 > 666.58 12.33 6.72 1.51 21.79 0.81 0.04 5.54 0.22 -5.56 1.96 -0.28 0.17 0.88 > 1417.504 > 375.1 > 2 5 10 $$$$