19150215 -OEChem-04192400163D 51 54 0 0 0 0 0 0 0999 V2000 -1.4928 0.5735 -0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -0.6873 1.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 0.7120 -0.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 1.5718 -1.4765 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -0.6237 1.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -0.3771 0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 0.1053 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -1.2711 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 1.1303 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 0.1745 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 -1.7204 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6767 1.0544 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -2.1089 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 2.1419 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 0.6746 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 -3.0076 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 1.9897 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 -3.3961 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 3.0771 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.2363 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 -3.8454 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8853 3.0011 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -1.0393 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 0.4655 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 1.1111 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 0.0165 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 0.8769 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 -0.5801 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7242 -0.2553 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 0.0642 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 0.9374 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 -1.0920 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 0.2960 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -1.7717 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 2.2146 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -3.3566 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 1.9337 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -4.0483 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 3.8652 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -4.8472 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6784 3.7301 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 1.0557 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -1.7309 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 1.9346 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 2.0106 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 1.7834 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6109 1.3709 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -1.2598 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2984 -0.2111 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 -1.2557 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1323 0.4816 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 31 1 0 0 0 0 2 10 2 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 3 42 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 20 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 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 > 19150215 > 0.8 > 1 167 140 50 65 30 171 142 187 131 3 170 182 115 99 37 144 134 174 4 113 192 160 184 201 23 81 66 6 10 190 129 204 179 72 96 61 117 122 86 176 14 193 92 63 128 120 68 196 97 124 62 189 107 158 177 173 150 9 132 169 168 165 157 93 205 73 143 149 191 152 180 195 57 25 199 75 71 112 95 43 127 198 28 89 16 200 156 116 185 175 87 64 59 104 181 114 186 153 121 194 119 141 110 162 105 58 123 172 118 90 145 125 35 102 31 148 53 202 137 91 163 67 78 38 46 40 108 80 146 188 19 74 21 101 109 126 138 83 111 164 85 48 36 76 94 161 183 51 206 60 52 159 45 5 166 22 8 178 26 69 133 39 135 151 130 34 18 49 106 82 203 197 17 100 20 88 56 27 84 77 154 12 15 70 42 32 147 103 47 33 29 7 54 44 11 55 13 136 2 79 41 139 24 98 155 > 47 1 -0.87 10 0.41 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.41 21 -0.15 22 -0.15 23 0.47 24 0.41 25 -0.15 26 -0.14 27 -0.15 28 0.16 29 0.14 3 -0.6 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.4 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 0.66 8 -0.14 9 -0.14 > 6 > 11 1 1 donor 1 3 donor 1 4 cation 1 4 donor 3 1 2 10 cation 3 2 5 23 cation 3 3 6 24 cation 6 2 5 10 15 20 23 rings 6 6 24 25 26 27 28 rings 6 8 11 13 16 18 21 rings 6 9 12 14 17 19 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 23 > 0124358700000001 > 117.0264 > 55.978 > 105312 117 18342462496145141973 11135926 11 16298380254621288258 11315181 36 18412545426711980577 11331351 85 17968099656339688924 11545043 162 18060136587222614682 11796584 16 18272653429140274462 11809386 21 18337669827511899571 12236239 1 18259985959391184344 12616971 3 17313110756655642012 13540713 4 17702082863363067593 13583140 156 17418371415349989190 13690498 29 18200028589928564567 13911987 19 18265320722018735093 14400156 188 17612599234687889619 15021287 119 17022627489388919324 15131766 46 14854179522170357295 15183329 4 17313095389600435714 15361156 5 18041577870813222622 15439362 3 18053386488182587207 15876981 60 18335144236438992117 16114785 44 16298651795459988383 17093844 174 18343298180479079840 17844677 252 18271246144134406472 20505436 4 18114741530493603523 20771845 165 18122910832947027717 21130935 74 18408884054178371106 21236236 1 18260832630441512682 21756936 100 17967818236743280841 21781055 127 17629479697014782137 23081809 10 17968381238653196660 23402539 116 18186519925755403796 23522609 53 17969529094359725052 23559900 14 18059568105335803752 24771293 8 17968938721430476188 25147074 1 18114166519639246027 32027 91 17771367287397508654 3610482 184 17968679184360015564 4015057 19 14764337280034627114 4073 2 18342459231959694110 4403749 210 17917418883221971110 4409770 3 18343301501164383583 44802255 64 17895464835786973823 4938544 92 18413950589760956717 497634 4 17822006566650814919 5028188 123 18411144650184857388 504843 32 18334292025650633783 58260988 114 17096383868305914475 6009941 240 18131070416184495934 6691757 9 18272093773511002961 9831232 110 18200607913136102190 > 566.92 19.95 3.55 1.36 41.23 2.09 0.04 -6.16 1.15 -10.51 0.39 -0.35 0.18 -1.73 > 1240.862 > 298.9 > 2 5 10 $$$$