56673522 -OEChem-05092413413D 55 58 0 1 0 0 0 0 0999 V2000 -6.4634 1.6408 -0.2928 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4632 2.4416 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 2.2127 -0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 0.5851 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2585 0.1692 0.5783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 0.5841 -0.0180 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3010 -0.7298 -0.4988 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3961 -0.6870 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 1.2834 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -0.8216 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -1.0439 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 -1.1033 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 0.7237 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -0.2811 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -2.3171 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 0.4684 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 -0.6725 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -2.7087 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 0.6308 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 -1.8863 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4609 0.3455 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -0.9504 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1184 1.3773 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2220 1.0232 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1481 -1.2145 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2908 1.1133 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8054 -0.1828 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 1.2014 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -1.0115 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 2.3366 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 1.2535 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 -1.4812 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -1.2193 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -0.7800 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -2.1275 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 -0.5640 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 0.0691 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 1.7528 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 0.6582 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -2.9710 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 1.1620 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 -0.5450 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 -3.6541 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 1.6475 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -0.0403 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3974 -2.2011 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 -0.3429 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 -1.7630 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 2.3906 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4732 1.8802 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5160 0.3780 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1318 0.4807 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5486 -2.2235 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8026 1.9165 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7180 -0.3884 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 24 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 56673522 > 1.2 > 1 48 37 7 70 26 61 9 46 41 50 34 16 54 72 3 45 74 38 62 71 29 53 24 36 32 65 63 39 42 18 58 69 75 43 64 2 47 8 49 57 22 33 55 56 21 14 28 73 27 30 23 19 25 40 66 10 6 35 59 52 11 31 67 4 12 60 44 20 15 51 68 5 13 17 > 38 1 1.33 10 0.37 11 0.09 12 -0.03 13 0.27 14 -0.15 15 -0.15 17 0.2 18 -0.15 19 0.14 2 -0.65 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 27 -0.15 28 0.1 29 0.1 3 -0.65 39 0.15 4 -0.81 40 0.15 43 0.15 46 0.15 47 0.42 48 0.15 49 0.15 5 -0.76 53 0.15 54 0.15 55 0.15 6 -0.19 7 -0.19 8 -0.06 9 0.37 > 7.8 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 12 14 15 17 18 20 rings 6 21 22 23 25 26 27 rings 6 4 6 7 8 9 10 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0360C4F200000001 > 80.8804 > 35.539 > 10 15 16515400738472308717 100830 39 18411981321634299017 10299344 5 18411985780442854714 10674148 151 18187362130488306656 11135926 11 15769782355618289031 11181472 205 18262522481709813808 11273773 118 17530955853063460191 11315181 36 17775292702304824634 11408170 108 15338851837022568564 11408170 132 18410579513904113308 11456790 92 11530752752963768308 11524674 6 15985108548075445166 11719270 70 17561369483197482446 12082328 90 18335983159473721863 12104220 1 17917717868738669761 12166972 35 17917434289280354760 12539745 222 18058741325044427955 12758862 11 18131345336761935121 13885169 127 18413670214570180288 13914758 101 18409449193820898722 13964095 4 18410575093400784648 14251752 14 18411416211422428496 14294032 229 18115588123802906420 14849402 71 10737298939290538302 14856354 85 16805328820870483411 15183329 4 18410285908825915506 15328829 1 17240489078545351100 15419008 91 17917131889001691856 15461852 350 18131063866607445839 15510794 2 18060416920640026274 1577012 14 17676480649184278010 1768 4 14418140647277920420 195137 175 18114183046889581060 21095123 145 12829496947568649152 21267235 1 18268431403094670387 21315759 40 12103851167980094634 21365058 27 15719393927728636737 21756936 100 17894351086474454259 21792961 116 17917714608800098947 23559900 14 17775280607787721523 249057 25 11959731624559923170 28498 318 18131635565477748822 3004659 81 18410009983917525192 335352 9 18412822491432323133 4073 2 18041001764779537610 4098825 35 18333730204666768030 4107672 100 18408039598049382957 4169191 19 18271528594116048995 445580 37 18410576171438056664 559249 180 18201438112026746903 5758199 1 16443063898281784320 59682541 35 11891341945408998205 6394761 36 17989769986312934232 9831232 110 18131077035230714350 9953998 17 8502381053181500383 > 537.8 27.63 2.2 1.18 36.15 0.23 -0.03 -7.22 9.24 -4.3 0.4 -0.17 -0.04 0.18 > 1134.765 > 305.8 > 2 5 10 $$$$