71491924 -OEChem-04182414133D 46 49 0 1 0 0 0 0 0999 V2000 -1.7591 0.2217 -2.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 0.8114 -0.4204 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 1.0526 0.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 0.9157 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 0.7787 -0.9590 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3409 1.6076 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 0.5520 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 0.5036 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 -0.2502 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 2.1766 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 0.9778 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 0.1626 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 0.4241 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 -1.5798 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 0.1316 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -2.5279 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5662 -0.8163 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 0.1771 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5501 -2.1461 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -0.0318 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 -0.2804 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6577 0.6945 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -1.4985 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0313 0.4515 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6479 -1.7417 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5264 -0.7666 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -0.1060 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 1.4758 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 0.4971 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 2.6764 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 1.4841 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 2.6420 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 2.8481 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7659 2.1701 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 1.3263 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -0.2694 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -1.8898 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 1.1511 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 -3.5634 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1912 -0.5201 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1631 -2.8842 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 1.6490 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -2.2685 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7154 1.2106 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0336 -2.6901 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 -0.9559 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 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 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 3 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 71491924 > 0.6 > 1 6 2 3 7 8 5 4 > 37 1 -0.57 11 -0.3 12 -0.15 13 0.02 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.02 19 -0.15 2 -0.66 20 -0.07 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.05 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.44 6 0.26 7 -0.24 8 0.71 9 -0.14 > 2.6 > 6 1 1 acceptor 1 3 cation 5 3 7 11 12 13 rings 6 2 3 4 6 7 8 rings 6 21 22 23 24 25 26 rings 6 9 14 15 16 17 19 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0442E15400000001 > 52.2975 > 30.549 > 10 15 16702306754031137394 10299344 5 18342460357061556494 10554248 39 12973878188026730266 10674148 151 18040155128795335801 11315181 36 18410575080637559337 11386260 185 13407083579359860758 11991303 11 13912615990909082128 12166972 35 18333453166370987212 12236239 1 18202280274162981668 12539745 222 18341339946856207009 13288520 33 18113899364758434069 13668630 136 18334859390535088166 13673619 4 18259983798948937517 13685833 64 18413670210628465472 13782708 43 18040991852068117338 13885169 127 18336264557003818865 13911987 19 13623522472760655537 14251764 18 15697995236913711052 14344974 204 18198626729715273103 14556957 393 14490477439111502183 14729087 3 10663821866723201626 14767858 380 15285354024683038762 14849402 71 17130983325673001768 15183329 4 14345796041823700264 15352257 5 18409730651665985946 15419008 91 18264187202439125404 15461852 350 18113341899699666150 15716309 27 18343303677710248866 1577012 14 15357969028383191812 17093844 174 18131631171668384361 17780758 139 17703795825712848419 18335252 98 18412829110166817274 18608769 82 18342174492412478722 20105231 36 17489596666960737270 21150785 3 16226048898914257898 21304253 13 14549015494356251194 21521721 280 17131827708006498090 21623969 137 18060142029162956838 21756936 100 13758357787267252343 21792961 116 18271520901755983245 22288116 15 14923951184395136051 23081809 10 16009021744921523064 23424782 7 18260830427893221618 23522609 53 16271369763131290096 23569943 247 17830737557239732898 23576562 1 11386948738577622019 23845131 108 12582856024055996151 3178227 256 17632580470160808362 3383291 50 17967818287903938083 4169191 19 11314302824250741564 4339292 15 18338507638735598095 437795 83 12540682722211494719 444735 82 10807633616315033746 445580 167 16298394582495056934 4938544 92 18114739322938968189 5104073 3 16844463626194088150 5385378 56 14476972159952682732 54039377 194 16878235259692168171 5758199 1 14046024096225562324 58083652 198 16773784918337147217 5969126 39 16660357082659661783 6009941 240 18338796715614407917 636775 72 10519990352748299147 636775 8 18342468036832685190 6376802 90 18193840332302449429 6691757 9 14476959013226503613 7226269 152 13326861032641302259 9953998 17 18411985750314552961 999808 66 18343865523804626415 > 519.24 24.7 1.9 1.37 37.31 0.76 0.22 12.86 -4.06 -2.68 -0.09 -1.72 -0.25 1.51 > 1137.332 > 280.2 > 2 5 10 $$$$