60159790 -OEChem-04182421513D 51 53 0 1 0 0 0 0 0999 V2000 -2.5239 0.0498 1.7161 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -3.9846 0.9628 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 2.9680 -2.4118 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 1.0387 2.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 -0.8665 2.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 -0.3394 -1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 2.3123 -0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 -0.8454 0.7816 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1854 -0.1280 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -0.2751 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -1.8133 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 0.4115 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 0.9257 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -3.0000 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -0.2845 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 1.7426 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5781 0.3523 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 2.1891 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 -3.4453 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 0.3506 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 2.3775 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 1.6815 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 1.0422 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 2.8788 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -4.6104 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -5.0111 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 2.3055 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -1.6956 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 3.6731 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 0.9313 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -0.4976 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 0.1192 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -1.3372 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 -1.3080 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -2.1905 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -1.3153 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 2.2946 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 -0.6310 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 2.6557 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 -2.9610 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 3.4119 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 0.5959 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 3.8624 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -5.1279 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -5.8573 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -2.0896 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -1.7701 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 -2.3128 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 4.3142 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 3.7715 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 4.0152 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 22 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 60159790 > 1.2 > 1 119 54 111 26 53 48 41 137 144 133 64 170 10 46 95 108 31 82 143 72 50 115 171 37 25 122 146 165 96 4 123 75 112 63 135 162 131 15 179 42 66 116 117 8 101 60 152 172 21 158 13 73 178 126 127 7 121 34 67 14 61 113 120 99 88 47 159 157 106 114 74 177 151 87 69 68 92 150 164 109 24 40 129 85 167 55 104 45 51 81 97 153 17 90 98 138 105 11 132 136 176 38 168 174 155 83 20 79 84 169 9 103 141 161 43 3 33 163 125 173 22 65 5 29 57 49 107 124 156 94 35 128 39 147 154 100 175 110 89 77 86 71 58 70 36 44 134 160 76 6 52 91 80 62 27 16 12 18 19 28 32 130 142 2 118 78 149 93 166 59 56 145 102 140 139 23 148 30 > 39 1 1.45 10 0.14 11 0.54 12 -0.14 13 -0.01 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.08 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 0.19 28 0.28 29 0.28 3 -0.19 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 0.15 45 0.15 5 -0.65 6 -0.36 7 -0.36 8 -0.85 9 0.36 > 9 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 14 19 25 26 rings 6 12 15 16 20 21 22 rings 6 13 17 18 23 24 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F72E00000001 > 72.5358 > 35.546 > 105312 117 18333730213014265583 10556698 54 17106762956992549197 10675989 125 18269838606105496824 11285246 1 17626070373434619319 12788726 201 17976519921736661259 133893 2 17912935972130513667 13911987 19 18343300388346029793 13944108 23 17831574275843371093 14114206 34 17691667301493642542 14251757 5 18126287673420628394 15463212 79 18263917903340641234 15475509 35 10662091321927304381 167882 2 18194398892593792603 19315092 285 13829568636903343998 20101258 96 17616258417050655610 20642791 268 11964257102982508465 20775438 99 17197657753593782741 21033648 144 18260833678825366369 21033648 29 18412537738720962985 21344244 246 18057320578746169967 21859007 373 18189042132621403884 23559900 14 17836062496083501635 24893989 43 15256853721872825877 2838139 119 17968645017895629957 3298306 158 18339083670531817566 376196 1 18115019706544884577 4015057 19 17418100931690370712 4017518 198 18058713721047210866 4173938 306 18059839681029919752 44249763 50 18195519531593303496 44802255 64 18262810665298684574 > 568.77 12.51 6.01 1.82 7.05 7.28 -0.28 -15.88 5.49 0.51 2.06 -1.83 -0.15 2.75 > 1180.06 > 328.4 > 2 5 10 $$$$