70173004 -OEChem-03292409013D 49 51 0 1 0 0 0 0 0999 V2000 5.1539 -1.7294 -0.8486 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 -1.3736 -1.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 2.3371 1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -2.4502 0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -1.5020 -0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -0.2421 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 0.2971 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9147 3.5842 -1.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -1.7690 0.6220 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5132 -0.4661 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -0.4611 1.1591 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3745 -1.9349 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -1.5315 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -1.6847 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -1.2992 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -0.5017 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -0.1080 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 0.4524 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 1.6438 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -0.1269 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 1.7490 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 2.1723 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 0.5905 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 2.4665 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 1.8872 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -2.4352 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -0.5002 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 0.4272 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 -0.0307 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 -2.4302 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3488 -2.1096 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -3.4608 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -1.7939 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -2.6110 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -2.2187 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -1.1477 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 0.3928 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -0.7271 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -0.0526 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 0.8241 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 -0.1784 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 2.2200 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 2.0305 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7664 1.6297 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2012 0.1538 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 3.4766 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 2.4460 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4275 4.1067 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 3.9507 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 70173004 > 0.8 > 1 188 216 93 138 199 15 149 125 181 236 164 144 42 151 166 117 202 32 169 229 220 61 212 71 112 147 67 115 64 210 34 153 223 225 100 184 63 103 24 167 160 173 130 76 59 204 215 178 19 81 9 171 11 200 209 148 106 186 79 222 145 168 205 132 22 119 77 163 154 189 62 143 73 82 206 129 69 27 203 230 105 174 23 207 135 127 95 232 44 221 172 39 211 140 7 124 107 10 192 118 75 133 233 49 128 80 56 131 35 137 108 180 48 235 83 136 196 175 111 45 70 58 104 30 2 102 214 226 37 217 152 126 96 191 234 26 89 97 47 88 159 185 182 55 122 158 176 179 113 41 85 162 238 66 87 177 161 116 194 109 142 25 99 33 29 68 57 92 134 86 16 72 31 218 141 190 53 156 8 227 78 195 54 74 187 150 90 165 17 120 5 110 170 201 228 198 123 38 94 197 155 40 3 146 157 237 193 52 183 208 91 50 51 46 213 139 101 4 84 13 6 28 231 36 65 14 60 98 219 224 114 12 43 20 21 121 18 > 32 1 -0.18 11 0.3 12 0.27 13 0.57 14 0.3 15 0.3 16 0.37 17 0.37 18 0.1 19 0.57 2 -0.57 20 0.18 21 -0.15 22 0.33 23 -0.15 24 -0.15 25 -0.15 3 -0.57 32 0.36 4 -0.9 41 0.37 42 0.15 45 0.15 46 0.15 47 0.15 48 0.36 49 0.36 5 -0.66 6 -0.84 7 -0.73 8 -0.99 9 0.33 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 cation 1 7 donor 1 8 cation 1 8 donor 5 4 9 10 11 12 rings 6 18 20 21 23 24 25 rings 6 5 6 14 15 16 17 rings > 25 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 042EC14C00000001 > 70.2794 > 55.822 > 10554248 39 17203619151051870886 10763959 59 18411423916878996876 10883706 89 18266155311604881648 11089746 13 18341327816840005294 11370993 144 18408602561288503022 12422481 6 18113338604800763764 12633257 1 15574719122456771619 13103583 49 14562541660747579721 13257819 101 18202565102965585220 13402501 40 18412260619115376969 13583140 156 18057054720824201530 13785724 45 17912940383605914574 13941219 33 11025788757378293157 14223995 32 18116428133427257541 14347329 18 18272082760545106017 14466204 15 18259984885528183860 14739800 52 18260818272645365489 14950920 106 14707508987705021357 15183329 4 17489594476184134246 15209294 21 17967250897117381491 15238133 3 17604160250128880548 17349148 13 14979971258997005906 17780758 139 12252178555126704469 17844677 252 18338807817872603594 193927 3 11747205845316265250 20281389 69 18410578391872364650 20621476 21 9583513244007672461 21033648 29 18340476868018074792 21054139 6 12823293486043480092 21279426 13 18340774754191228654 21315759 148 18188219809260765706 21315764 268 18342177829427637385 21859007 373 18263082132600500428 23522609 53 16733566969705948102 23559900 14 18127700331014644846 23569914 2 17695860671159297976 2838139 119 18271807852800100465 2916195 48 18339924930397593626 484985 159 11169906174769093757 5104073 3 17967527961041451562 633830 44 18411131472529503374 8272917 22 17988092188094853494 > 479.71 15.91 3.15 1.42 5.18 2.02 -0.3 10.86 0.7 -3.36 -0.41 -0.9 0 2.75 > 995.891 > 273.4 > 2 5 10 $$$$