70731394 -OEChem-04182404353D 54 56 0 1 0 0 0 0 0999 V2000 -5.7476 1.8996 -0.8224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 1.9784 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 1.5967 1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 -0.1440 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 0.6264 0.0173 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.5410 -0.0580 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 0.1806 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -1.0088 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 0.7370 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6254 -2.0476 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 0.7688 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 -1.7103 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1102 -0.5425 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 1.2381 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -0.1142 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 0.2099 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 0.8029 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 1.6551 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.8801 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 1.0484 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 -0.5421 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 0.2707 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 -1.8523 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2800 -0.2265 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4265 -2.3496 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5040 -1.5367 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3808 0.9873 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -0.6370 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -1.5096 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 0.1852 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 1.7633 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -2.2064 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6924 -3.0052 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9161 1.0502 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8076 1.5544 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6873 -1.5134 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4395 -2.5970 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6392 -0.8298 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1691 -0.3678 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.0787 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 2.0423 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.7065 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 -0.8418 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 0.5595 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -0.6291 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.1951 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 2.3773 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 2.2046 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -1.3288 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 -1.6888 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -2.5011 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1308 0.3940 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 -3.3688 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 -1.9238 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 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 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 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 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 70731394 > 1 > 1 161 164 84 68 49 113 73 155 209 97 122 138 20 37 75 55 118 57 74 165 151 145 91 152 88 7 21 204 82 180 144 89 12 25 200 206 203 16 6 94 86 179 112 168 128 139 39 67 23 176 70 101 56 46 33 27 121 24 2 192 195 133 212 8 193 48 184 92 181 160 171 80 141 178 58 199 50 15 187 77 11 196 146 148 5 130 90 22 9 156 60 102 54 108 172 85 140 153 201 111 18 3 36 124 126 169 150 120 40 62 10 17 208 157 143 34 167 105 52 166 123 103 45 44 159 207 93 29 173 162 119 104 197 185 163 136 170 175 117 35 38 42 81 205 95 127 174 72 194 66 71 13 183 134 63 132 131 64 137 61 106 110 147 47 83 115 109 158 98 191 65 154 186 182 87 135 76 211 100 202 149 32 19 31 28 4 53 14 129 210 107 79 189 114 69 116 99 78 142 51 59 26 177 198 43 125 190 30 96 188 41 > 25 1 -0.18 14 0.27 15 0.27 16 0.06 17 0.57 18 0.33 19 0.3 2 -0.57 20 0.57 21 0.12 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.73 40 0.37 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.48 7 0.3 > 8.4 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 6 21 22 23 24 25 26 rings 6 5 6 15 18 19 20 rings 7 7 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0437468200000001 > 74.1637 > 35.522 > 10 15 17561362903069655212 10299344 5 17603303752151167574 106641 1 13470406695542911269 11135926 11 18334010567616746727 11315181 36 18341617023000584857 11719270 70 18342459236086064494 11991303 11 13840274718607927664 12166972 35 18186806919533709325 12236239 1 18408326600638369725 13073987 5 17418101966492742920 13668630 136 18113899364399770370 13685833 64 18410011040210376462 13885169 127 18333729096401987205 13914758 101 18040997315203668949 14251757 52 11167941360222321878 14251764 18 14117796920788380770 14849402 71 13470395712605278010 15183329 4 13623526849142581780 15188451 53 18410575085217155344 15419008 91 18263342790061612076 15690457 1 18410289237478622474 15716309 27 18201999936793104126 1577012 14 18338813268155005868 16994733 274 12535357778834335167 17093844 174 17561367271436627921 2026 5 18408040715147678987 20281389 69 10952057736222318550 21130935 74 18272092639608222018 21267235 1 18413114969439870077 21315763 28 18261110802968252349 21424621 283 11455897957261046068 21792934 111 18060698403568979257 21792961 116 18409727353921620333 22224240 67 15626223528757474876 23198884 109 16443065019721915797 23522609 53 17972916650861632444 23559900 14 18338795749436735489 23569943 247 17974571295866017378 249057 25 18337687372242534597 3004659 81 18113619010034945069 3383291 50 18341898519231170403 445580 37 11097849679393694935 504579 68 13045942396171745186 5080951 261 15697702771569774117 5104073 3 17560253400741625218 559249 180 18408041806189613095 5758199 1 13326855534713703668 59682541 35 16630526271615859431 59682541 52 13406787814778178792 6438161 24 18186799188882161046 6441014 3 17046277697510914126 9953998 17 14549018793360456783 > 510.26 27.89 2.09 1.05 24.42 0.42 -0.08 12.38 -4.05 -1.42 -0.14 0.52 -0.12 0.69 > 1045.535 > 290.5 > 2 5 10 $$$$