6324833 -OEChem-06191312523D 93 96 0 1 0 0 0 0 0999 V2000 2.1757 3.0254 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 -0.5894 1.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -0.5019 -0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -3.8699 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0276 1.4916 1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 1.1271 1.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 0.9390 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -1.1853 -0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 -0.3958 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -1.6113 -0.4433 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4044 0.4375 0.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 1.0029 0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3644 2.2326 0.7185 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1635 3.0784 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 2.0380 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -0.3103 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -2.5679 -0.4097 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4876 -0.9572 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -3.2967 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -2.2381 -2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 0.0526 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -0.2327 1.2324 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3547 -1.4323 2.1266 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7081 -2.7611 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -2.7299 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 -1.6229 3.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 0.0682 -0.3671 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4293 2.4909 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 0.4870 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 0.6723 -1.7904 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6709 -3.9053 2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 0.1899 -2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 2.2698 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 2.1096 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 2.2048 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -1.5157 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 1.4639 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6718 0.9074 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 1.3087 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5194 -0.2410 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5478 0.1134 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 -0.3379 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 0.6740 -3.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2677 1.9175 2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 1.1505 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 1.9490 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 3.7909 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 3.6565 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 1.6658 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 2.4269 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -2.9689 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -0.7852 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -0.0826 -2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -3.5577 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -4.2098 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -2.1719 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -2.4447 -3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 0.6272 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -1.1906 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -1.1790 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 -2.5664 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -3.0185 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -0.6791 3.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 -2.3356 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 -1.9920 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 -1.0265 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8373 0.3195 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -0.7549 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -3.6433 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 -4.2383 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -4.7546 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 0.5466 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -0.9061 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 2.6392 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 2.3245 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 2.6238 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 2.6335 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9427 2.5656 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 -2.4474 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 0.8853 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4739 0.0143 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4825 -1.3322 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7530 0.0620 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5278 -0.9242 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4853 0.2543 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6304 0.7868 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 1.7577 -4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 0.2096 -4.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 0.4068 -4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5272 -0.2724 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 1.5284 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 2.9605 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 1.8552 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 21 2 0 0 0 0 4 24 2 0 0 0 0 5 29 2 0 0 0 0 6 37 1 0 0 0 0 6 44 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 9 29 1 0 0 0 0 9 60 1 0 0 0 0 10 24 1 0 0 0 0 10 36 1 0 0 0 0 10 68 1 0 0 0 0 11 27 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 25 31 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 43 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 37 1 0 0 0 0 33 74 1 0 0 0 0 34 39 2 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 42 2 0 0 0 0 36 79 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 42 90 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 M END > 6324833 > 1.2 > 1 11 57 61 45 17 5 40 28 48 54 36 55 47 10 60 25 46 3 38 19 29 39 44 14 26 43 6 56 35 49 13 51 23 37 33 52 4 58 21 31 24 27 41 59 7 18 42 15 30 22 20 8 50 16 53 12 34 2 32 9 > 40 1 -0.36 10 -0.54 11 -0.81 12 0.36 13 0.28 15 0.3 16 0.57 17 0.36 18 0.3 2 -0.57 21 0.57 22 0.36 24 0.57 27 0.33 28 0.08 29 0.57 3 -0.57 33 -0.15 34 -0.15 36 -0.04 37 0.08 38 0.03 39 -0.15 4 -0.57 40 0.27 41 0.27 42 -0.18 44 0.28 5 -0.57 6 -0.36 60 0.37 68 0.37 7 -0.66 74 0.15 75 0.15 79 0.15 8 -0.66 80 0.15 9 -0.73 90 0.15 > 12.6 > 16 1 1 acceptor 1 10 donor 1 11 cation 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 31 hydrophobe 1 35 hydrophobe 1 4 acceptor 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 9 donor 5 7 12 13 14 15 rings 5 8 17 18 19 20 rings 6 28 33 34 37 38 39 rings > 44 > 7 > 0 > 1 > 0 > 0 > 1 > 4 > 0060826100000001 > 160.0293 > 81.2 > 11135926 11 18272643576015513485 11146851 88 18408885101739083730 11578080 2 17676496059321389766 11991303 11 17968379078079275595 12422481 6 18340777039419928386 13782708 43 17970922278296240307 13811026 1 18410014342418215946 14856354 85 14634871968271846337 15119646 104 18060704966136062485 15183329 4 18408046221057972841 15328829 1 17132120151944554001 15351334 14 18042106719122258439 15815584 197 18198645365302894054 16112460 7 17983038668696122609 21859007 373 17313100822348911071 21987440 362 16156769637425824013 22121540 332 17168971310219773039 23559900 14 18409735079428485376 3633792 109 18337112276938660953 3882209 13 17323215036302768434 4015057 19 18411702080124296457 4098825 35 18335421253793108141 4173938 306 18337096934556025648 45266715 3 18334859398914481355 6669772 16 18335133194463266875 > 845.38 19.34 3.88 2.83 16.68 2.37 -1.13 -6.54 -1.42 -4.03 0.67 2.76 0.54 3.72 > 1762.252 > 480 > 2 5 10 $$$$