96946 -OEChem-04232419393D 54 56 0 1 0 0 0 0 0999 V2000 -3.4413 -0.2608 -2.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -1.4792 2.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 1.5737 -0.5123 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 1.7542 -0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9042 1.9304 0.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7549 3.1622 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 3.3277 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 3.5345 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 1.3871 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 0.8483 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 2.2555 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.0166 -1.6034 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2374 -0.5484 1.0033 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4305 -1.1179 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -0.6737 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -2.2746 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -0.4211 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -0.9498 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -1.0392 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -3.2916 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 -0.5373 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -1.9665 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 -1.1552 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -3.1375 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -0.9043 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 1.0759 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 1.9707 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 3.2097 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 3.9080 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 4.0907 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 3.5006 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 2.9272 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 4.5797 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 2.1075 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 1.5108 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 0.8257 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.0996 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 2.1221 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 3.3331 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 1.8524 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -0.0772 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -0.8677 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 -1.1972 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 -1.4484 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -2.4041 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -0.1863 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -0.0716 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -1.2249 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -4.2029 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -0.3535 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 -1.8498 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 -1.4379 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -3.9296 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.9965 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 43 1 0 0 0 0 2 13 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 96946 > 0.8 > 1 177 86 13 44 101 171 97 204 192 54 53 148 130 7 202 12 168 74 136 206 55 158 41 114 201 83 65 40 75 124 36 152 23 77 19 155 166 18 47 181 81 123 103 46 52 68 132 200 58 176 3 131 209 110 30 73 196 170 24 185 93 145 137 162 108 56 29 180 109 102 5 129 154 67 203 90 11 115 94 80 190 135 157 51 139 119 104 160 96 79 146 182 32 35 111 88 153 17 50 128 195 164 138 42 125 91 144 193 33 126 105 184 173 140 113 8 48 100 87 199 64 194 188 133 21 14 189 59 198 26 71 69 76 78 197 84 191 208 207 141 149 4 39 89 92 37 172 99 27 16 143 72 107 62 163 161 159 38 134 142 20 122 186 28 183 95 15 34 210 118 70 22 31 175 61 106 112 147 45 121 49 127 85 167 117 165 174 179 98 6 2 66 178 116 10 156 187 43 150 63 9 60 151 205 120 25 57 82 169 > 32 1 -0.68 11 0.27 12 0.42 13 0.42 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 4 0.27 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 > 7.2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings 6 3 4 5 6 7 8 rings > 25 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 00017AB200000001 > 64.4032 > 40.596 > 107951 10 17693962707777221365 11578080 2 17750774709697190044 12054548 360 18265622154890181650 12156800 1 16890962007292454603 12363563 72 18202271524523069182 12553582 1 18413386540227576154 12714826 92 18114181968826493695 12788726 201 18126559029386246761 13135754 10 18053980331377028003 13149001 5 18191561203585186933 13583140 156 12468933069291701292 14251740 79 17910956838331588390 14251757 5 18337684043636715342 14932701 244 18122373373877956220 15463212 79 17978791199627720136 16752209 62 18264751187114674327 17349148 13 16877659081065024554 17357779 13 18059560395589711630 1979834 28 16459968116565740219 20429585 67 17983315982192050100 20600515 1 18047433886142366048 20775438 99 17260145284318360631 20905425 154 17685751906980589241 23557571 272 18271805692869075880 2818148 4 17975157618503233939 35225 105 17982435019420989797 469060 322 16878529889098307393 4921388 177 18196386831381162070 5283178 26 18271821162719563479 6287921 2 17185048691411282691 70251023 43 18049435139398074155 81228 2 18128813045318699640 > 497.77 7.09 4.24 2.07 7.38 2.09 -0.48 -5.35 -1.86 -3.17 1.84 -0.38 0.07 0.75 > 1048.262 > 279.2 > 2 5 10 $$$$