6451164 -OEChem-05092405253D 46 48 0 0 0 0 0 0 0999 V2000 0.6257 -0.0275 0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 0.9002 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 1.8542 -0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 3.2821 -0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -1.2663 -0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 -3.6249 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 -0.1552 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -0.3361 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -0.1041 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 -0.4118 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -0.4639 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -0.2320 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -0.3963 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 0.0872 2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 1.0955 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 -0.5445 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 2.3363 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 2.0200 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 0.7162 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 3.4042 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 0.8213 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 -0.5147 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 -1.0876 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6256 -0.3043 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8862 -1.6404 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1660 -1.5353 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4543 -1.1848 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0072 -2.6877 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -0.5810 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 -0.1914 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 -0.9075 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -0.6815 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 -1.1429 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.5815 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 -0.0256 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 1.0908 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -0.6581 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -0.1767 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 2.4990 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 2.7384 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 4.4185 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1751 1.7746 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -0.6337 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 -1.4942 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6208 -0.2063 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5177 -2.5913 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 1 31 1 0 0 0 0 2 15 2 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 27 3 0 0 0 0 6 28 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 16 23 2 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 M END > 6451164 > 0.8 > 1 3 50 19 48 22 41 47 46 15 20 29 51 2 24 8 33 12 16 34 25 4 40 43 13 38 45 32 37 42 18 36 27 23 7 28 6 17 9 21 31 49 5 14 30 10 39 26 11 35 44 > 40 1 -0.6 10 0.03 11 -0.15 12 -0.15 13 0.14 14 0.14 15 0.41 16 -0.18 17 -0.15 18 0.72 19 0.1 2 -0.62 20 0.16 21 -0.15 22 -0.15 23 -0.09 24 -0.15 25 -0.15 26 0.07 27 0.49 28 0.48 29 0.15 3 -0.6 30 0.15 31 0.4 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 -0.56 7 0.1 8 -0.14 9 -0.14 > 5 > 8 1 1 donor 1 3 donor 1 5 acceptor 1 6 acceptor 4 2 3 4 18 cation 6 19 21 22 24 25 26 rings 6 2 4 15 17 18 20 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 00626FDC00000001 > 99.995 > 40.596 > 10076449 9 17917994984407333746 10258705 36 18058742295332971518 10411042 1 18338236067974486277 11497681 19 18041276557467415546 11756154 67 18335139851942182799 12166972 35 17603588530137447876 12236239 1 17531809039742933536 13631057 29 18334011670515772720 13673619 4 17989202646855554928 13690498 29 17967807255018560421 13782708 43 18059850611342016022 13947920 75 18114183021320107626 14068700 675 18259988175700142468 14671636 106 18410575115303181270 14767858 380 17458064854622863368 14931854 50 17531237371016698131 15183329 4 15936123079858730275 15274700 256 18408882959114535258 15461852 350 18335710404129415638 17138139 8 17676480692302873475 17686467 74 18410007763256441864 18335252 98 18202284676836795758 18608769 82 18272650143347978918 18681886 176 18187362134482722832 19427546 20 18115304445650274229 19841028 212 18047468114082290627 21054139 6 17895193281530634330 21150785 3 17603871083614854470 21267235 1 18410575097547987305 21344244 246 18115593793639583732 21521721 280 16630232681068871090 21623969 137 17060621075205787582 21781051 124 17846226570617861198 21792961 116 17417246517024938996 23522609 53 18117590425267466045 2838139 119 8646762288442280209 3004659 81 17894908551232333677 3178227 256 16773795896985516374 335352 9 18335412436695222285 4017518 198 17703783692478126559 54039377 194 18334580165725816303 58260988 521 17632580444491296910 6009941 240 17560526088874709921 6058803 2 16954768741769712376 636775 8 18411705370444031934 7970288 3 18408599275881536867 999808 66 17632294549629013956 > 546.34 23.4 2.95 1.38 13.87 1.03 0.44 -22.58 -0.75 -6.33 -0.34 1.68 -0.12 0.6 > 1178.026 > 289.7 > 2 5 10 $$$$