515709 -OEChem-12282205183D 44 45 0 1 0 0 0 0 0999 V2000 -0.0698 -0.7409 1.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 2.3208 -0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 3.8485 0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 -1.8051 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 0.3434 -0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 -3.0247 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 1.6117 0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7854 -1.9635 -0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7485 2.0129 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -2.4150 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.7442 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 0.9910 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -1.3698 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 2.7044 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 1.0931 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -0.0300 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -0.4340 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -1.3668 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 0.1492 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 -0.9740 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -0.8846 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3953 0.5312 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 -0.4014 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 0.5477 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 1.5296 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -1.7460 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 2.9852 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 2.1716 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -3.3406 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 -2.6727 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 0.2747 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -3.8690 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -2.7533 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.8931 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -0.1083 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 -0.4404 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -2.1001 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 0.2298 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -1.7769 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 1.2693 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 -0.3879 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 1.2995 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 3.0555 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -1.5904 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 14 2 0 0 0 0 4 21 1 0 0 0 0 4 44 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 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 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 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 21 1 0 0 0 0 20 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 515709 > 0.8 > 1 209 205 208 2 145 213 65 93 151 97 164 115 200 152 101 71 113 155 140 74 81 131 85 19 96 150 181 212 211 17 58 64 77 38 44 175 162 90 187 57 130 100 124 45 196 128 11 108 68 66 50 146 190 76 110 75 141 120 171 26 116 60 177 51 82 56 178 117 123 103 189 106 86 185 119 30 207 10 127 161 46 176 147 78 210 206 92 142 14 135 202 15 49 182 102 47 111 184 165 170 126 192 198 9 183 4 203 139 172 61 156 204 133 31 201 39 199 132 122 186 153 67 83 8 6 48 29 42 105 91 98 18 73 104 125 33 87 55 53 188 35 194 23 193 180 118 16 22 54 160 138 72 37 27 80 112 163 195 136 169 84 191 174 43 59 34 25 154 179 109 21 94 168 40 3 173 114 157 144 121 24 148 36 12 197 69 99 158 62 107 63 134 159 52 41 28 89 143 7 166 88 149 13 129 32 79 137 70 20 95 5 167 > 38 1 -0.57 10 0.14 11 0.57 12 -0.14 13 -0.14 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 3 -0.57 31 0.37 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.5 44 0.45 5 -0.73 6 -0.99 7 0.36 8 0.33 9 0.14 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 3 2 3 14 anion 6 12 15 16 19 20 21 rings 6 13 17 18 22 23 24 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0007DE7D00000001 > 52.7715 > 50.806 > 10906281 52 18117285972246980240 11370993 70 16271933717990656631 11646440 116 18342469149086413321 116883 192 18411989057070398052 12403259 226 18120374513288464959 12422481 6 18198065780856830410 12553582 1 18266761219098386644 12760667 363 18410291376736150942 12788726 201 18338530676697431020 13140716 1 18337679731526590594 13583140 156 14836401419512795895 14955137 171 18336562602623318825 15099037 51 18408040736299930559 15420108 30 17409389281503724785 15848702 151 17988931067414734047 15885798 251 18410013256002382292 16752209 62 18187079529586702520 17093844 170 18412263926355485974 17349148 13 17917725637669297563 17492 89 17979917438626274735 19141452 34 18272934946633842599 20775438 99 16619227896651748495 21279426 13 18336260141982738671 23402539 116 18343862212542700599 23419403 2 17489286608222440416 23559900 14 18340210795063093140 23566358 2 18121216485249010935 3004659 81 18114181960695086022 3027735 51 18266744588642307027 59755656 215 18337107839472442631 633830 44 17313380200980634639 7226269 152 18261109677475609572 > 460.47 11.19 3.14 1.15 2.45 1.48 0.05 -3.47 -0.37 -0.17 -0.08 -0.17 -0.1 -0.01 > 971.344 > 256.7 > 2 5 10 $$$$