25178285 -OEChem-05052420573D 84 84 0 1 0 0 0 0 0999 V2000 4.8589 0.8411 1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -1.8553 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 2.5776 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 5.4364 -1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 3.6272 -2.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 4.1998 1.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 0.0517 0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5808 0.1073 1.1894 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6409 -1.3652 0.5203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0485 1.5599 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 -2.1908 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.5742 2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 -1.3707 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -3.4559 0.0689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9916 2.3075 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -4.6451 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -3.6865 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 1.7418 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 3.3981 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -3.6775 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 2.8215 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0876 -2.9858 -1.2972 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6577 -3.9252 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 1.8638 0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1163 -4.1828 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -3.4350 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 -3.9299 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 4.1476 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -2.7309 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6897 0.7373 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0307 3.3628 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 3.9669 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 -3.2618 -2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 -1.6086 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -0.4545 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 4.3518 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 3.7084 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1717 -1.4727 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 0.5291 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -0.4617 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 -1.8597 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 1.5474 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 2.1319 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 -0.0501 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 -0.5545 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -1.6199 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -0.8373 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 -2.3943 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 -0.8940 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -3.2617 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 0.3270 2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -4.8860 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 -4.4283 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -5.5341 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -3.8928 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4852 2.5172 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 1.0663 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 1.1640 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 3.8103 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 2.2953 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -2.1392 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 1.4418 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 -4.1077 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -5.0822 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -4.4078 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -4.2299 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -2.4767 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 -3.4248 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -3.7620 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 -3.5772 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 0.9316 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 3.8512 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7347 2.5598 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5739 4.0977 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 4.4918 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 -4.1443 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 -2.4085 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 -3.4373 -3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 -0.5373 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 5.1871 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -0.6760 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 -1.2592 2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6691 -2.3975 2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 5.9235 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 11 2 0 0 0 0 3 24 1 0 0 0 0 3 37 1 0 0 0 0 4 28 1 0 0 0 0 4 84 1 0 0 0 0 5 28 2 0 0 0 0 6 37 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 0 0 0 0 10 15 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 20 2 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 28 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 60 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 22 33 1 0 0 0 0 22 61 1 0 0 0 0 23 27 2 0 0 0 0 23 63 1 0 0 0 0 24 30 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 29 34 2 0 0 0 0 29 70 1 0 0 0 0 30 35 2 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 36 2 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 79 1 0 0 0 0 36 37 1 0 0 0 0 36 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 M END > 25178285 > 1.8 > 2 7 105 76 24 129 1 81 142 17 141 52 51 110 44 79 45 61 70 122 140 21 108 29 88 56 12 139 39 117 31 125 109 91 143 68 46 66 138 11 27 6 119 13 47 135 118 93 8 104 49 35 145 103 146 82 71 23 86 115 3 101 123 48 36 78 85 42 120 22 53 16 57 89 136 102 130 94 72 144 116 99 134 80 37 98 40 38 67 137 26 62 18 34 114 9 131 112 41 95 33 59 64 30 100 111 58 65 132 96 73 28 97 32 84 126 128 90 55 133 50 43 121 60 83 25 10 92 4 69 127 75 113 20 106 14 87 107 19 5 15 54 63 74 124 77 > 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 -0.15 24 0.42 25 0.14 26 0.14 27 -0.29 28 0.71 29 -0.29 3 -0.43 30 -0.29 32 -0.29 34 -0.14 35 -0.15 36 -0.14 37 0.71 38 0.14 4 -0.65 5 -0.57 51 0.4 55 0.15 59 0.15 6 -0.57 63 0.15 69 0.15 7 0.28 70 0.15 71 0.15 75 0.15 79 0.15 80 0.15 84 0.5 9 0.06 > 14.6 > 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 33 hydrophobe 1 38 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 28 anion 4 22 25 27 29 hydrophobe 6 3 21 24 32 36 37 rings > 38 > 7 > 0 > 5 > 0 > 0 > 1 > 5 > 018030AD00000002 > 81.3274 > 81.297 > 10675989 125 18192708066916509030 10864689 126 17981048505473473502 10940486 97 18337959987128631076 11513181 2 18337963388331155916 144659 178 18411982490007198228 15320291 9 18339921506992121290 15320467 1 18268705194021311067 17627616 140 18120942964562197399 20764821 26 18268158732310254063 22121540 332 17771898596795636824 325973 47 18051688038496085795 437795 96 17976255738197485683 508706 21 18341604906745310107 > 746.81 12.1 9.5 1.95 0.55 3.4 0.01 -5.16 -0.51 1.95 4.01 0.24 0.48 -2.42 > 1490.136 > 440.1 > 2 5 10 $$$$