104787 -OEChem-05092423463D 83 85 0 1 0 0 0 0 0999 V2000 -0.5160 1.3278 0.3362 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 3.2990 0.0481 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -0.8719 3.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 4.2076 -1.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 0.9694 0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 2.5100 -2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -2.3422 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -3.3433 1.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 2.6959 -2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -0.9669 0.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 1.4013 0.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 -1.5728 2.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -1.1394 1.3774 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -4.0754 -0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 1.3072 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 3.5811 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -0.1694 1.7534 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8182 2.8500 0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7395 2.0546 2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 2.0282 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 5.1059 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 3.2009 2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.9364 2.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -0.9058 0.6571 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7964 0.5813 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 3.1420 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -2.0031 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -2.6792 -0.8234 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3706 -1.4079 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -2.3539 2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -2.6101 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 -2.3635 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 -1.6462 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 -1.1939 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 -0.6168 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 -2.8962 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2110 -0.4933 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 -0.5873 -2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 -0.8374 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 -3.1167 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2543 -2.0872 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6438 0.8137 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7696 0.7200 -3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 1.4203 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -0.1434 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 3.1437 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 1.6662 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 1.9557 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 3.1281 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 1.9636 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 1.5836 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 3.0940 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 5.6587 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 5.3747 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 5.4830 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 3.7479 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 2.1298 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 3.4515 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -0.7764 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 0.9746 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -1.4343 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -2.2129 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.7152 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.3501 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -1.5610 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -1.9528 3.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -3.3772 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.3755 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7967 -3.1045 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -3.1700 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -4.5742 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -4.1186 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 4.4146 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 0.3609 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -3.7053 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 -0.9540 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 -1.1222 -3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1570 -0.0361 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 -4.0896 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 -2.2589 -2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1531 1.3539 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5908 1.1817 -4.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 2.9557 -3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 32 2 0 0 0 0 9 44 1 0 0 0 0 9 83 1 0 0 0 0 10 17 1 0 0 0 0 10 27 1 0 0 0 0 10 59 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 11 60 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 12 65 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 68 1 0 0 0 0 14 28 1 0 0 0 0 14 71 1 0 0 0 0 14 72 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 61 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 62 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 74 1 0 0 0 0 36 40 2 0 0 0 0 36 75 1 0 0 0 0 37 42 1 0 0 0 0 37 76 1 0 0 0 0 38 43 2 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 42 44 2 0 0 0 0 42 81 1 0 0 0 0 43 44 1 0 0 0 0 43 82 1 0 0 0 0 M END > 104787 > 1.2 > 1 55 73 30 24 86 162 39 117 93 186 32 22 154 161 184 167 155 50 25 67 143 151 97 23 64 91 101 153 128 5 94 180 28 116 65 126 58 115 74 98 85 61 63 31 118 139 49 113 104 13 18 119 144 44 72 59 35 45 111 68 56 148 133 176 175 127 7 107 147 53 80 131 123 177 136 152 90 110 169 57 160 158 6 129 15 84 138 165 185 33 150 36 3 173 38 69 102 114 141 100 103 146 34 12 37 168 137 70 81 27 181 82 171 174 178 83 156 99 140 60 16 20 170 142 157 43 92 124 19 87 172 2 9 159 29 164 134 182 51 47 135 62 14 166 105 121 106 132 66 89 48 76 108 122 120 17 54 52 130 179 78 145 46 88 4 77 95 183 71 149 21 26 41 163 79 109 96 75 40 112 42 10 125 8 11 > 57 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 -0.73 14 -0.99 15 0.23 16 0.23 17 0.36 18 0.36 2 -0.23 23 0.57 24 0.36 25 0.57 26 0.66 27 0.57 28 0.33 29 0.14 3 -0.57 30 0.36 31 0.14 32 0.57 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.08 5 -0.57 59 0.37 6 -0.57 60 0.37 65 0.37 68 0.37 7 -0.57 71 0.36 72 0.36 73 0.5 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.57 80 0.15 81 0.15 82 0.15 83 0.45 9 -0.53 > 10.2 > 18 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 cation 1 14 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 15 19 20 hydrophobe 3 16 21 22 hydrophobe 3 4 6 26 anion 6 33 35 36 39 40 41 rings 6 34 37 38 42 43 44 rings > 44 > 4 > 0 > 0 > 0 > 0 > 1 > 32 > 0001995300000001 > 114.5051 > 91.421 > 11135609 201 11530773638203272980 11170278 133 17103100518088412821 13636023 20 18193821851047319315 14068700 675 17418371359536474503 14295345 954 18201996642690435704 14340393 91 18412830183381133973 14931854 50 18115596933006552948 19315092 285 16917066634065790872 19438510 23 14345803742352025998 20775438 99 17839733004651561422 21458453 9 9583247166826074957 23559900 14 18201995556042785995 42767 28 18410006641789747903 4394409 98 18340773650306201839 50009960 94 14117215266521398725 508180 173 18334294249367513987 9831354 38 18411134736160829477 > 847.21 17.36 5.72 3.57 3.58 4.12 -0.78 -11.03 19.22 -4.52 0.1 1.51 -0.8 1.84 > 1739.348 > 487.3 > 2 5 10 $$$$