71259430 -OEChem-04162414023D 37 39 0 0 0 0 0 0 0999 V2000 4.6248 1.2689 -0.1256 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 -1.6693 -1.2108 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 1.0010 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 0.3992 -0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 -1.1477 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 0.1579 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 2.0685 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -0.2454 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 1.7042 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -0.6868 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 1.3836 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 0.0633 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 0.5770 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 -0.1882 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 0.5954 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 -1.0333 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 -0.9352 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 -0.1513 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 -0.9168 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 -2.2451 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 2.2669 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 2.9993 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 -1.0562 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 -0.1222 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 2.5175 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 1.6717 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -0.9796 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -1.5701 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 1.3268 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 2.4323 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -0.2129 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 1.1912 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 -0.1360 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 -1.4980 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7697 -2.3731 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -2.1842 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 -3.1399 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 71259430 > 0.6 > 4 69 172 127 79 169 88 125 91 68 98 7 165 116 101 81 168 66 83 12 156 93 131 170 54 107 15 77 141 177 176 72 175 160 147 56 13 137 138 78 157 6 132 94 128 163 18 145 174 150 103 130 10 87 166 121 30 164 32 154 134 14 37 110 46 104 142 124 152 41 8 129 95 21 63 35 80 118 136 117 108 120 70 159 45 25 89 31 109 161 111 29 49 2 90 119 149 178 126 74 44 105 151 171 27 97 92 146 73 26 102 60 62 82 143 115 65 43 1 11 34 40 114 36 75 47 113 55 48 67 135 42 9 112 84 23 148 50 58 38 99 51 33 5 158 140 57 19 24 20 61 106 155 162 39 133 71 153 64 123 173 96 100 22 59 3 85 52 53 139 144 122 167 86 28 76 17 16 > 24 1 0.18 10 0.37 11 0.41 12 0.46 13 -0.14 14 -0.15 15 -0.15 16 0.34 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 0.18 3 -0.81 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.82 5 -0.57 6 -0.51 7 0.27 8 0.27 9 0.37 > 4.2 > 6 1 3 cation 3 4 5 12 cation 3 5 6 16 cation 5 1 5 6 12 16 rings 6 13 14 15 17 18 19 rings 6 3 4 7 8 9 10 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043F552600000004 > 41.6736 > 30.674 > 10 15 13973958818116848370 10803635 8 15574712517255980651 10912923 1 17988929993467324440 11315181 36 17917711323075959057 117890 112 9151168758096068246 11796584 16 16950562203106430897 12236239 1 18060702814162430769 12403259 118 15913332403418367113 12507557 5 14692572122183246611 12596602 18 17489869345195403578 13103583 49 17846508019196981393 13288520 33 18410292502091305709 13533116 47 18410013235107489402 13544653 18 18334017180985395149 13685833 64 18113905987476549075 13862211 1 18410853248610667414 13955234 65 18196090169353633520 14123256 34 18338524045473693214 1420 363 18040439888519797770 14251764 18 18131349735330301450 14528608 73 12396305876284808454 14848160 23 17530966894896967450 14849402 71 17345466162899875696 15081414 286 10807938180391823322 15188451 53 17417802981356405479 15348495 7 14548726335751872334 15501527 16 11383829368154221755 15716309 27 18412827975440843851 15788980 27 18334295357469193125 15880784 105 18343021098984874859 17492 89 18194680355408235878 17780758 139 17846779585831547265 17844677 252 18408608041514032260 17857418 61 18341611533705118415 17862501 102 17988926695285745361 17870717 6 16660082209532994027 1813 80 18339938055464644940 18222031 100 18334568070691663656 19489759 90 16081084874813352677 200 152 18412823616834982885 20028762 73 18202560696229724958 20281389 69 12175621763201796202 20621476 66 8646497336036406999 21150785 3 16588036710239334678 21267235 1 18340492171714322958 21304253 335 10663809806845373122 21304303 64 9871464348669928999 21637258 2 18113611262478263738 21682296 61 18337957770951886166 22224240 67 12895355512988518693 22950370 63 18413392029485833176 23402539 116 18187367601627943897 23522609 53 18126315070917841768 23559900 14 16950845911630094149 2767999 5 8862940550681288462 2916195 48 12247680461315117115 293599 30 10159693603707835196 300161 21 9223224135988698908 314194 84 18410014351123798570 34797466 226 16154001238819278660 351380 3 18412822486551838814 465052 167 18412548712905053790 474229 33 18407760343634067750 49783359 22 18411982446698790027 5104073 3 17632301245804918691 542803 24 15841551881714834552 559249 180 18342737404391007359 5718773 13 18188494709048864419 59682541 35 18411407437785282480 7495541 125 18201715167840539984 > 388.24 15.59 1.86 1.08 5.4 0.02 0.24 -8.87 1.23 1.51 -0.09 -1.86 -0.13 -0.45 > 809.132 > 223.8 > 2 5 10 $$$$