56297283 -OEChem-05062421153D 54 57 0 0 0 0 0 0 0999 V2000 5.1781 3.6316 -0.7365 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -0.1586 0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 0.3395 -0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 -1.4534 1.2289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -1.0519 -1.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 1.0845 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7185 0.1581 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9211 1.7598 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8754 -0.8324 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0740 0.7639 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1903 -0.1243 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7757 -0.0061 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 0.3637 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -0.7245 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -1.1133 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 0.1085 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 -2.0546 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -0.7031 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -1.3376 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 0.0151 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 -1.0730 -2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 -0.1322 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.7728 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 1.4001 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 -3.4770 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 0.8581 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 2.4006 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 2.1315 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 1.9051 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 -0.4033 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8929 0.7750 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1663 2.4791 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8335 2.3327 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9778 -1.4028 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6533 -1.5572 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9370 0.1386 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0126 1.3112 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4874 0.4864 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9820 -0.8664 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 0.0020 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 0.9242 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -1.0191 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 -0.8674 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -2.4100 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 0.3370 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -1.6329 -3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 -1.9090 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -1.5743 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 1.6268 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -4.0640 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -3.9005 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -3.5991 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 0.6496 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0100 2.9236 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 23 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 4 47 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 21 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 M END > 56297283 > 1 > 1 51 45 59 53 73 22 64 43 92 10 25 47 90 70 54 14 38 40 9 91 93 50 61 15 89 79 2 57 75 12 37 86 24 71 81 84 62 74 78 35 8 63 27 7 83 72 80 11 6 56 49 28 46 88 82 20 19 68 69 85 18 65 36 76 13 87 58 34 39 30 44 67 21 77 33 55 66 32 41 17 31 42 26 60 3 48 29 52 16 4 5 23 > 32 1 -0.19 12 0.1 13 -0.15 14 -0.15 15 -0.18 17 -0.33 18 0.12 19 0.24 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 0.18 26 -0.15 27 0.19 28 -0.15 3 -0.87 4 0.03 40 0.4 41 0.15 42 0.15 45 0.15 46 0.15 47 0.27 48 0.37 49 0.15 5 -0.55 53 0.15 54 0.15 6 0.37 > 7.2 > 10 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 donor 5 4 15 16 17 22 rings 6 12 13 14 18 20 21 rings 6 16 22 24 26 27 28 rings 6 6 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035B074300000001 > 63.8268 > 50.839 > 10 15 18343867710707604659 10554248 39 17631440181649229925 10906281 52 17203335511454178799 11475781 23 14405178452467754414 12082328 90 9511458919336077619 12166972 35 8286193959746562751 12342043 65 17315067767157997318 125118 31 18200878375099279377 12596602 18 18334580114375677995 12616971 3 18341322327903430302 13533116 47 18115026295083316658 13692114 37 16370731464938884355 13782708 43 15502380028168149253 13914758 101 9151185250923582591 14068700 675 13767929018528202751 14251764 18 17775562053395765415 14251764 75 18119533395626349140 14400156 188 17969215635046774810 15131766 46 18268144447439328196 15183329 4 17060336327612008777 15188451 53 14345789461374607926 15348495 7 18113339721365373891 15419008 91 17313090961441629541 15475509 35 16443614698374118866 1577012 14 17988918989692274302 20028762 73 14562530686805335504 20157964 124 18409729552201174922 20281389 69 18059572460680353401 21033648 29 14404883796421392346 21130935 74 18187370887842707747 21315764 119 11600005449082697649 21792934 111 17603583007278841253 21814621 53 17677884639591540157 22224240 67 18186519904539543443 23081809 10 17774711013736248983 23198884 109 11815895644450858579 23569914 152 11669013981159738473 312425 54 17603309220087485057 3178227 256 18114174230345024386 3663271 9 18411417328262086219 397830 11 18113622309065681115 4073 2 18261957448169928467 4258327 124 17988364870946045805 4340502 62 18040434386846468626 504579 68 8502364577228043162 5104073 3 17895465904426786253 5758199 1 16343989079547695839 68570916 9 18337391642901806119 86090 222 17024038042796867442 > 548.14 24.41 2.55 1.61 26.02 0.45 0.19 9.8 -10.88 -6.23 -0.08 1.38 -0.54 -1.2 > 1186.435 > 301 > 2 5 10 $$$$