40713721 -OEChem-05082411253D 47 49 0 0 0 0 0 0 0999 V2000 0.7518 -1.7734 -1.2227 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -2.7466 -0.0041 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 -1.6062 0.9232 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 2.1873 -0.8210 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3233 0.3829 -0.8958 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 1.2512 1.0196 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 3.0127 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 4.6306 -0.8402 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0399 5.5671 1.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -3.1654 0.6954 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -3.0552 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -3.3398 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -3.6789 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -2.1577 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -1.3692 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -1.0127 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 1.1398 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 -1.8756 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -0.1003 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -0.2129 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 0.1560 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 1.6928 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 -4.8279 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 -1.1129 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 0.6622 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -0.4596 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 0.8931 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 1.9815 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 0.9749 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 3.3249 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 4.6373 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -4.4219 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 -2.9153 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 -2.8625 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 0.3637 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 -0.6358 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -4.5196 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 -5.2480 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -5.6257 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 1.6509 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 -1.0675 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.3112 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 2.3025 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 2.8650 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 1.4366 -3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 2.5530 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 3.4152 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 24 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 25 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M CHG 1 8 -1 M END > 40713721 > 1 > 1 61 137 79 99 49 172 128 104 151 181 63 111 51 147 148 35 39 89 160 129 195 36 82 153 140 23 18 22 45 86 71 131 183 122 67 176 106 32 127 194 92 15 125 170 182 139 98 12 94 70 136 109 29 197 16 166 143 44 134 87 60 47 145 74 154 62 24 103 34 115 4 174 146 26 91 68 159 177 21 105 130 169 196 78 102 10 185 30 107 135 152 186 43 80 83 112 52 42 138 188 17 163 77 76 100 72 38 114 190 108 156 9 95 3 58 187 19 64 124 93 27 118 165 123 142 191 132 84 55 54 53 116 57 158 48 117 175 171 178 90 110 5 41 126 31 25 85 141 69 167 7 155 184 157 20 46 179 113 50 164 37 162 96 173 88 13 59 56 8 119 97 33 133 28 120 81 65 189 75 121 6 2 66 150 73 161 168 40 144 14 101 180 193 149 11 192 > 37 1 -0.08 10 -0.57 11 -0.14 12 0.41 13 0.05 14 0.33 15 0.05 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.14 22 0.08 23 0.18 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 1.16 3 -0.19 30 0.17 31 0.91 34 0.15 35 0.15 36 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.34 6 -0.34 7 -0.36 8 -0.9 9 -0.9 > 8 > 8 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 31 anion 5 1 10 11 13 14 rings 6 15 18 19 21 24 25 rings 6 16 17 20 22 26 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 026D3DF900000001 > 69.4192 > 40.656 > 10190206 1 18123503573574310300 10439779 11 18195795491926152928 10675989 125 18343300370675862368 12925494 130 18411135793556675889 13965767 371 18043513105698674046 150020 26 18408598184326801869 151778 21 18266179620133507720 15238133 3 18336545027838721588 15322535 138 17548686834723205720 15475509 84 17687739441952557154 15483637 11 17619067235689816224 16067690 210 15575851490838181269 16992727 255 17973463271771316388 18681886 176 18199180702812362470 21133410 52 14662155894064372567 21344244 78 17829588583866574066 21860390 5 18272937102828985518 23559900 14 18188495653277141335 3298306 158 18412261765918383895 4015057 19 18338227177386824423 474 4 18408324367250471222 4760202 170 18267849603305663125 5109719 28 18338523044935685123 513532 50 17918276437788051558 5776283 40 17832728025151370844 7808743 9 17828776375954607598 > 593.98 11.22 6.91 1.39 18.68 5.61 0.14 1.51 0.55 -6 -1.89 -1.04 0.36 0.59 > 1257.327 > 339.1 > 2 5 10 $$$$