43227278 -OEChem-03282421123D 37 38 0 1 0 0 0 0 0999 V2000 -0.7957 1.1742 1.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 0.6646 0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 -1.0955 -0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 -0.7931 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.0722 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -1.5038 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 0.3624 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 1.3411 -0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4027 2.8494 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 0.9211 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9086 -1.7711 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 0.1669 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 0.3674 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -0.7373 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -0.3365 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -1.4411 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -1.2410 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -1.1289 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -1.1291 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 2.1428 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 0.8614 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 -1.2898 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -2.5857 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 0.6598 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 0.6966 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 1.0598 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 3.1679 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 3.2243 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 3.3624 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7255 -1.4980 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 -2.8581 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -1.5236 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 1.0897 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -0.9102 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 -0.1743 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 -2.1459 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1749 -1.7877 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 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 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 43227278 > 0.6 > 2 85 8 78 75 70 94 31 49 64 32 77 97 72 67 83 52 47 55 68 18 24 62 54 65 36 29 61 95 51 81 89 9 60 53 96 46 39 12 82 92 17 10 91 63 90 21 11 43 5 76 73 69 57 35 58 38 74 84 50 27 25 37 66 40 45 30 71 79 34 42 33 48 22 56 4 88 3 86 28 87 80 14 44 6 26 93 13 1 23 7 41 59 16 15 19 20 > 21 1 -0.57 10 0.42 11 0.27 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.81 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.27 5 0.27 6 0.27 7 0.27 8 0.33 > 4.2 > 5 1 1 acceptor 1 2 cation 1 3 cation 6 12 13 14 15 16 17 rings 6 2 3 4 5 6 7 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0293988E00000002 > 44.4684 > 25.374 > 10498660 4 15357956981247743111 11046707 91 18059573564012214326 11137873 295 18333734619840465651 11543360 7 16371017333614429086 11578080 2 17916850379264692969 11806522 49 18409730651834037358 12251169 10 13542462089961542941 12363563 72 18410017615304380662 12892183 10 13542468665377183999 13296908 3 18335420170685843772 13544653 18 18201717366299143520 13675066 3 10592040263305115542 13705890 14 18260828232521497980 13911987 19 17683546278477670172 14123260 362 12324246057063619631 1420 369 18130791139983621438 14251764 38 11965686592748238998 14576447 43 18340207491921915342 14787075 74 17415838243939944104 15375462 189 17917152817970570921 15534591 1 7853559206490552208 1741750 31 8357960166107072316 17834072 14 18333723620260558496 1798214 20 18411132541416859775 1813 80 18130802156363557380 18186145 218 16950282909888930761 193927 3 18272099283242121102 19433438 38 17603581932777328715 19784866 240 17988638636456720207 200 152 18411980247749393994 20112054 13 10663816373554748138 20291156 8 18343865523820177863 20361792 2 17918270987184395357 20645477 70 18261672691742699151 20671657 53 18410296934117993893 20871999 31 18041272176157201077 21713013 43 17822007640323995639 22112679 90 18058474060922067432 221490 88 18116723017264998402 22646028 28 18343865510914332886 22854114 59 11024109858587832599 23114952 82 17678181700878435621 231179 274 8935010273379754202 232386 152 16845013532431876533 23402539 116 18342176626973957290 23403322 49 18334293145561184943 23526113 38 17676775378224855416 23559900 14 18186513311453247680 27216 239 11167931468511550167 2871803 45 18259702285533707802 298252 57 13118002205679919264 3323516 105 18113898325022875115 46194498 28 17386287735055819095 465052 167 18199755911361478503 4921388 177 16370733651388473395 602551 16 15913324732221635150 83771 10 18272370884230988115 90316 7 16343714213765849865 9709674 26 17970067944781707755 > 334.02 8.7 2.13 1.2 2.36 0.83 0.15 -6.02 -2 1.1 0.11 -1.07 0.12 -0.11 > 690.228 > 192.3 > 2 5 10 $$$$