13189915 -OEChem-12292200193D 55 56 0 1 0 0 0 0 0999 V2000 4.5710 -0.3302 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -0.1854 -0.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -0.3015 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 1.0644 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -1.4809 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 0.8182 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 -1.4791 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 0.9392 -0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7651 -1.3618 0.6177 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8065 1.5109 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -1.6736 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 2.6634 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -2.4157 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 2.3400 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 -2.0986 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 1.6898 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -0.6067 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 0.1678 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 1.9078 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 -1.1679 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -0.5448 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 0.9870 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 1.8751 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -1.3537 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -2.4406 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 1.8198 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 0.5436 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -1.8386 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -2.2488 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 1.3116 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -2.2951 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 1.8482 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 0.6813 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -2.2183 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -0.7071 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 3.4689 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 3.0737 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -2.1876 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -3.4958 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 1.7732 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 3.3062 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 -2.6103 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -2.5332 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 1.9339 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 2.1537 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -0.5306 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 -0.1448 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -0.1023 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -0.1325 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 1.9787 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1089 1.5568 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 2.9088 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -1.0232 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -0.2888 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -2.0404 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 19 1 0 0 0 0 8 30 1 0 0 0 0 9 20 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 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 M END > 13189915 > 0.6 > 1 27 139 114 122 192 179 168 63 176 46 153 185 193 90 105 191 174 81 173 187 54 7 181 184 117 125 115 14 94 57 99 103 62 186 30 98 135 58 164 180 106 189 161 111 66 188 68 71 70 177 87 82 104 146 77 5 130 78 182 144 95 79 127 178 52 92 194 39 20 190 91 60 102 140 148 116 96 75 55 4 51 166 170 59 80 145 156 101 74 26 120 118 41 86 25 138 23 108 9 150 40 44 72 151 48 53 124 129 152 33 109 172 29 113 155 128 36 35 73 45 160 132 22 154 163 119 43 165 183 147 157 162 85 149 18 121 169 16 42 89 32 19 158 123 143 137 65 24 83 133 47 10 61 37 171 88 100 64 84 56 131 112 142 50 49 126 110 76 97 17 2 136 11 21 15 38 107 141 28 67 12 31 93 6 167 69 3 175 13 34 134 159 8 > 7 1 -0.56 2 -0.81 3 0.27 6 0.27 7 0.27 8 0.28 9 0.28 > 4.6 > 3 1 1 acceptor 1 2 cation 6 1 2 6 7 8 9 rings > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00C9431B00000001 > 42.1275 > 15.223 > 10493431 412 18057340409601465121 10759866 29 18409173199148663064 11132069 177 18201159845722344009 11370993 70 18050284765765106141 11595378 159 18334001804975803185 12107183 9 17976253543532702866 12596602 18 17894912962137620307 12633257 1 18059864952274715169 12670546 56 18408600383275678127 12788726 201 18410855490208919931 12839892 36 18340478955061047883 13167823 11 18260549983028388048 14081887 123 18130501938465844105 14178342 30 18193819471904924194 14787075 74 18410295843164580801 14790565 3 18267030638123444764 15196674 1 18412267220616429549 15256400 18 18268994176563925391 15295992 7 17274238562348081874 17492 89 18409168779248358450 19377110 9 18187916314318608976 20261772 1 18410866434080885121 20739085 24 17894634729908658278 21673915 165 18408887355889538556 23402539 116 18130500929628980367 23557571 272 17989216957385722863 23559900 14 17986398793441681294 23598288 3 18343008991340478198 25147074 1 18259704498085118830 312423 11 18259983760953588630 350125 39 18410856560483756572 474 4 17677339445444676204 5104073 3 18410288116908565546 5312544 6 18117566347321738316 7064713 232 18200033924219755241 7097593 13 17973150747789797826 7471813 234 17770484646016759431 > 400.74 10.55 2.93 1.16 2.7 0.52 0.43 0.46 1.45 -2.16 0.05 0.69 -0.17 -1.75 > 775.67 > 242.1 > 2 5 10 $$$$