11786594 -OEChem-05072414003D 78 81 0 0 0 0 0 0 0999 V2000 -5.0804 -2.9718 -2.3345 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9758 -4.7113 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 1.3740 0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -0.8297 -1.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0766 -4.3160 -2.8811 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 -2.4082 -1.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 3.0327 1.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 4.5555 -0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 -1.9517 0.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -2.8310 -1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 1.4382 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 -0.2589 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -0.4089 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7145 -2.4017 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 -2.9022 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6201 -1.4239 2.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4368 1.0359 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -0.1700 3.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1465 -0.6077 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 -3.8105 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 -4.2987 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -1.5325 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 0.5735 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -1.6733 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 0.4328 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 0.0643 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -0.6906 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 1.8775 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 2.2483 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 2.7654 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 2.8965 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 2.5921 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 2.0146 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 3.4228 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 2.5231 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 2.1172 -2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 3.1362 -2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 -1.8869 -3.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 2.4906 -3.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 -1.5046 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 2.9991 -3.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -2.3997 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4004 -1.7310 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -2.6243 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -2.9286 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1248 -2.3806 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2276 -1.5296 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 -1.2405 3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9640 1.0264 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1867 1.1301 3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 1.9412 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 0.7042 4.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 -1.0600 4.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6034 -0.0930 4.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 -0.6063 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 0.0217 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6985 -3.8351 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8924 -4.1703 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -5.0187 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -4.3393 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 -2.3253 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 1.4253 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 0.1488 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 -0.5134 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -3.1241 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 1.2773 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 1.7392 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9177 2.6284 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 1.7228 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 3.5264 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 -2.2252 -3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -0.8656 -3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2474 -1.9388 -4.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 2.3832 -4.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 3.2867 -4.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -1.6561 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -2.4815 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -0.8968 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 38 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 27 1 0 0 0 0 4 40 1 0 0 0 0 7 32 2 0 0 0 0 8 34 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 10 65 1 0 0 0 0 11 25 1 0 0 0 0 11 32 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 26 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 2 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 29 30 1 0 0 0 0 29 36 2 0 0 0 0 30 31 1 0 0 0 0 30 37 2 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 35 68 1 0 0 0 0 36 39 1 0 0 0 0 36 69 1 0 0 0 0 37 41 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 75 1 0 0 0 0 M END > 11786594 > 1.4 > 1 92 100 39 36 84 43 73 114 17 28 60 90 103 2 5 107 64 112 19 45 96 49 105 48 89 31 51 41 27 46 82 97 70 77 83 104 33 86 68 71 25 81 50 101 113 91 61 54 110 24 109 56 11 94 88 62 58 15 42 80 18 115 72 59 29 23 111 12 10 66 76 44 74 69 55 16 38 35 8 85 63 87 21 99 52 20 13 53 65 26 47 98 34 40 37 108 22 7 14 4 78 9 79 75 102 30 93 57 106 32 6 95 3 67 > 46 1 1.33 10 -0.76 11 -0.55 12 0.14 13 -0.14 14 0.27 15 0.27 19 0.27 2 -0.56 20 0.28 21 0.28 22 -0.15 23 -0.15 24 0.2 25 0.12 26 0.28 27 0.08 28 0.08 3 -0.36 31 0.09 32 0.63 33 -0.15 34 0.48 35 -0.15 36 -0.15 37 -0.15 38 0.11 39 -0.15 4 -0.36 40 0.28 41 -0.15 5 -0.65 6 -0.65 61 0.15 62 0.15 65 0.42 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 74 0.15 75 0.15 8 -0.57 9 -0.81 > 13.2 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 4 12 16 17 18 hydrophobe 6 13 22 23 24 25 27 rings 6 2 9 14 15 20 21 rings 6 28 29 30 31 33 35 rings 6 29 30 36 37 39 41 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00B3D96200000001 > 144.55 > 76.173 > 10556698 54 13334743474535073526 10622 236 18339918311473195244 10928967 22 18124609835840765077 11135926 11 17825959388425968756 11497681 19 18261398781558975486 117089 54 18114199539268625483 12422481 6 18059584546227805200 12633046 712 17899141791527407297 15320294 125 18200600193786932562 15684393 108 17822592529355363074 16989378 47 17822009792503070202 18603816 31 18196353845589821637 19303781 99 18187362104534198210 19438510 23 10087631642210582348 20775530 9 18260821562832946168 208703 8 18041566841215796536 4017518 198 17617648861458432428 44880168 125 18342170029835483033 46194498 28 16299236881079332052 513202 73 18335705987922249968 9555976 147 17418375809197167443 > 791.58 19.72 6.41 3.67 14.04 2.23 1.76 28.14 -8.86 9 2.08 -6.62 0.42 -7.99 > 1674.873 > 447.2 > 2 5 10 $$$$