49778873 -OEChem-04242401283D 36 38 0 1 0 0 0 0 0999 V2000 5.5961 0.5863 -2.1303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -3.6590 0.5950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 2.3762 1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 0.4823 0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 2.2403 -0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 1.1258 1.2973 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4125 1.3120 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 0.9085 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 0.2163 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 0.2710 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 1.9943 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -1.1480 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 0.7526 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 1.0214 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -1.0960 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 -0.9625 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 0.4046 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 -1.7128 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 -0.0754 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 -1.9760 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -1.4397 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7931 -1.6222 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6772 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -0.2970 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 2.6153 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -1.5651 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 1.8138 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 2.0891 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 -1.7103 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2173 0.9995 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -2.7794 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 2.9041 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -2.0854 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9839 -1.9843 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8494 -2.4698 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5914 -0.9268 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 25 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 19 2 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 49778873 > 0.6 > 1 29 11 27 14 52 43 13 36 20 51 56 17 49 33 53 41 45 31 40 7 3 34 12 38 9 42 57 44 32 54 47 18 6 39 25 55 16 26 46 50 5 48 2 22 19 23 35 37 10 28 4 30 15 21 24 8 > 32 1 -0.18 10 0.05 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.18 21 -0.15 22 0.14 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.15 4 0.03 5 -0.57 6 0.6 7 0.01 8 -0.2 9 -0.14 > 3 > 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 7 cation 5 4 5 7 8 11 rings 6 10 14 15 16 17 18 rings 6 9 12 13 19 20 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F790B900000001 > 45.5053 > 35.522 > 10319926 262 11095888176319423588 10692045 39 8862676663870507716 10763959 59 8718549454112066162 10928967 22 18201992209894504646 11128504 68 17022623074051476301 11796584 16 18131918147965184973 11961588 58 16660649608566229320 12107183 9 18056766425581505721 12553582 1 17774713191337136084 12596602 18 13614230490945788167 12670546 177 17603588547058483476 13150687 139 17969239966167147390 13402501 40 18411699885238330495 13533116 47 18059572559585868961 13685833 64 18272089426629396995 13955234 65 18058157509026617592 14251751 18 18263068930166749674 14251764 30 17418106381882680270 14366163 111 16515402958400669268 14576447 43 18336831897167904902 14617045 38 18410016563169606095 14866123 147 17838051508033167473 15183329 4 18410572856408612589 15348495 7 11887666303991321967 15537594 2 18343302586704666727 15664445 248 18040715917774052052 17349148 13 16702022011038099005 17492 89 18122342376941088406 17844677 252 18343303686786058553 18222031 100 17418370277157399020 193927 3 17704359857122477464 20157964 124 7853583413390202897 20281475 54 18339360756040973744 20374829 77 18336259063787698043 20403669 9 18343021069041923031 20626108 58 17680413473966261154 20645477 70 18059854003891361048 20871999 31 18040437693902415657 21033648 29 14764060078497108827 21033650 10 16661202516939237005 21150785 3 15647331992338718199 21267235 1 18335424625727511627 21315763 76 7925637687418820319 21344244 181 17703526454001983950 21521239 73 18337969896441077062 21641784 216 15647325300394472413 2215653 11 18412534415180302669 22950370 63 18409450258904463081 23016692 55 18272661146536817325 23227448 37 8141787401204780449 235170 7 17313097536372025030 23522609 53 18195839338804997273 23559900 14 18341603858962960305 239999 70 18059858398333864972 2838139 119 11674876740483757063 2871803 45 18334013882793084826 2916195 48 8574712395270145021 3004659 81 18114741534614795738 3421961 26 18342729728419539880 345986 75 17632574916367331083 3472631 163 15285650949047497046 351380 3 18131633382848613079 439807 62 18333452015103292011 46194498 28 17385724750579044781 465052 167 17989490731449083695 474 4 8718827608604160033 5104073 3 17917988348202963721 6433294 58 18411697664840588682 6823239 73 18340482365275273584 7970288 3 17631459977576055334 8863177 126 18199749309732870031 960060 61 18259987076003384622 9709674 26 18192144009425787555 9841814 1 17560791122584541072 > 440.66 14.61 2.83 1.24 12.46 1.68 -0.14 7.57 -5.5 -2.07 0.54 -1.89 -0.47 -0.41 > 943.523 > 246.8 > 2 5 10 $$$$