71296123 -OEChem-04252401523D 40 42 0 1 0 0 0 0 0999 V2000 -3.5826 -1.7259 -0.2748 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 -1.1487 1.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 -0.3832 -0.3429 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -2.4940 -1.5261 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 0.5438 0.3022 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3901 -0.3451 0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8172 1.5524 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 0.3755 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 2.2961 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 1.3234 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 -1.5629 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 0.0639 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -0.4602 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -0.1245 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 0.6556 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -0.5918 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 0.9683 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -0.2792 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 0.5009 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 0.8356 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 1.0937 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -0.8057 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 2.2788 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 1.0471 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5436 0.9681 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -0.3424 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 2.9641 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 2.9268 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0361 1.8845 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 0.7530 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -0.3016 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 1.1580 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -3.2286 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 1.0414 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -1.2006 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 1.5784 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 -0.6476 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 1.7750 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1890 0.0465 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 0.9400 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 71296123 > 0.6 > 1 216 98 84 177 222 202 193 10 74 68 157 85 29 164 201 4 114 99 101 186 182 126 89 147 195 6 136 223 120 14 37 12 220 129 212 178 213 203 205 116 13 219 100 46 143 208 137 62 57 65 39 135 55 192 24 144 71 214 38 183 83 132 21 138 60 165 198 188 207 63 94 66 156 211 110 162 25 34 53 26 23 176 210 224 32 152 199 36 70 168 121 5 33 61 197 44 2 50 69 196 158 179 58 35 127 184 31 140 163 80 139 54 112 79 215 221 78 115 173 88 18 180 153 174 218 108 3 102 107 104 93 75 7 40 130 155 141 134 171 194 9 103 190 67 200 159 20 172 64 113 19 105 124 204 125 96 45 154 87 11 119 59 16 109 133 175 118 91 189 95 43 8 150 49 169 167 146 76 148 122 15 187 123 90 42 131 170 82 209 181 28 151 97 161 142 106 17 47 86 92 166 77 149 73 72 160 128 27 206 117 217 81 111 52 56 51 185 22 145 41 191 30 48 > 21 1 -0.37 11 0.64 12 0.43 13 0.42 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.14 3 -0.79 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.85 5 0.37 6 0.23 > 4.2 > 6 1 2 acceptor 1 4 donor 3 3 4 11 cation 5 1 3 5 6 11 rings 6 14 15 16 17 18 19 rings 6 5 6 7 8 9 10 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 7 > 043FE47B00000001 > 41.5853 > 30.579 > 10354089 29 17676210165393127552 105312 117 17988644073478868709 11370993 144 16660641795983677939 11552529 35 17241900980155584323 11796584 16 17775570841131501342 12107183 9 17247504885890009504 12166972 35 11383824983119655202 12236239 1 18334294279980735578 12403814 3 18040712554909137029 12500047 106 17917708024198470398 12507560 40 18189056404412151763 12596602 18 17458064850222791025 12616971 3 18113334237240639548 12760667 363 9223219759575890549 13533116 47 16988005977586767838 13675066 3 18334293154446142042 14341114 176 17749114344133599696 14341114 328 17967534557973814272 14849402 71 17677623136967975084 15183329 4 13110968578721405585 15375358 24 16128657466103490054 17980427 23 18113905927669221997 1813 80 15285647547064529782 18186145 218 17704066326599744306 200 152 17458616861173927727 20645477 56 18272932721576980637 20645477 70 14476691771571230908 20681677 155 18341895225312325642 21033648 29 18059562560480569697 21065198 48 18113613473869580090 21756936 100 18187645838389094346 23198884 109 17346885532861739969 23402539 116 18335136514488239116 23402655 69 18408038516350217780 23557571 272 17988928915577966396 23559900 14 17418100914711006830 2916195 48 18340482374503940152 300161 21 18272928328442524322 314173 85 12901551217444158631 34934 24 18114739339828225137 3545911 37 18273500056960958516 4015057 19 14764337280171705594 5104073 3 17822283583646534704 5385378 56 17915756292554585779 542803 24 18334857234202802400 59755656 520 17203612575494136647 633830 44 17967531255703366466 960060 61 14548738417795523904 > 399.61 13.28 1.88 1.21 11.62 0.18 -0.04 -5.32 -1.54 -2.51 0.62 -0.03 0.34 -0.93 > 832.764 > 228.9 > 2 5 10 $$$$