46498151 -OEChem-04202403163D 44 45 0 0 0 0 0 0 0999 V2000 3.9348 1.2059 -0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 2.1026 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 0.5204 -1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9380 0.0416 -0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 -0.8707 0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -0.4050 0.4167 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 2.2399 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 -0.0738 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -0.8681 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 3.1713 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 2.9780 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 -0.5876 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -2.1763 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -0.3412 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 -1.8958 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 -2.6901 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -0.9130 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 -1.2321 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 0.4624 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -1.9401 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 0.8012 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2770 -1.6394 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 -0.2399 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 2.3499 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 1.8292 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 2.6183 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 3.9840 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 3.6051 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 2.2961 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 3.7836 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 3.4087 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 0.0104 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -2.8347 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5020 -2.2974 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -3.7109 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 -1.5306 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -2.2617 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 1.2411 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 0.5799 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -2.9653 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0081 -2.3980 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3444 1.6958 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 2.2336 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8729 3.3848 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 14 2 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 46498151 > 0.8 > 5 160 87 137 117 105 70 39 106 155 35 162 41 176 15 73 169 181 133 16 36 120 14 109 142 6 95 47 64 48 9 183 61 165 166 103 178 140 113 167 146 7 168 57 153 186 115 127 79 121 187 38 161 154 128 12 111 88 152 76 180 99 81 170 8 69 159 175 13 63 49 68 42 84 59 108 80 102 185 21 189 78 112 190 144 37 40 119 172 62 195 148 150 58 138 107 131 22 100 3 171 46 158 193 23 93 143 1 90 164 134 20 54 156 141 157 50 25 163 151 56 182 2 60 194 101 83 192 43 191 139 72 85 94 82 174 66 97 188 114 173 129 132 17 77 75 92 4 125 96 19 28 91 184 145 177 52 110 179 98 29 11 130 34 51 44 124 122 118 74 10 89 53 135 86 104 116 26 32 126 30 147 24 18 55 136 65 31 123 71 67 33 45 27 149 > 31 1 -0.36 12 -0.15 13 -0.15 14 0.54 15 -0.15 16 -0.15 18 -0.05 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 -0.14 23 0.54 24 0.28 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 5 -0.41 6 -0.52 7 0.28 8 0.08 9 0.09 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 7 10 11 hydrophobe 6 17 19 20 21 22 23 rings 6 8 9 12 13 15 16 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 02C5816700000005 > 77.2839 > 47.207 > 10411042 1 18119805804243621794 10595046 47 18411980308142901215 11089746 13 18408323276549771954 11405975 8 18410012126193836219 12107183 9 18051412872868212979 12236239 1 18411698746966326723 13073987 5 18408888468597506035 13167372 99 18341333305623463304 13167823 11 18411696595230123743 13533116 47 18409165519715554310 13785724 45 17981611455728049270 13878862 14 18263341690565185284 14528608 73 18340488966803602430 15183329 4 18410012104861385255 15250474 111 18270948141850066039 16993427 108 17243835885468641554 17844677 252 18411987974611908867 18681886 176 18272364270604520306 20157964 124 18408885165772806614 20281389 69 18260547793154203677 21033648 144 18187075196080921287 21033648 29 16660633051805043695 21315763 28 18411979157044309975 21315764 268 18335414664844193573 23081809 10 18131066052492721279 23536379 177 18410854326526347371 23559900 14 18271518724239225986 23569943 247 17315626297157607523 268830 7 18334569135827527495 2838139 119 18263919939783055821 29717793 49 18202004317702489998 3004659 81 18342175536268704442 3411729 13 18262232344110880960 34797466 226 17774733051049732445 4073 2 18041564757708790978 4214541 1 18411698760272948759 44555599 121 18342463604120623537 5104073 3 18259988184126254571 54446538 1 18411697669329981191 57091435 61 18196648708554704040 67856867 119 18412539929517468402 9971528 1 17822009826345921782 > 460.47 18.37 3.32 0.87 13.94 1.94 -0.09 3.84 0.45 -3.99 -0.57 0.25 0.23 -2.29 > 968.366 > 259.2 > 2 5 10 $$$$