11538455 -OEChem-09272321093D 55 58 0 0 0 0 0 0 0999 V2000 8.7747 -0.3899 -0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6840 2.1361 -0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -0.6509 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 -0.6799 0.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2379 1.7964 0.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 0.8756 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -1.3263 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 1.8512 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -1.3249 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 0.1060 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -2.3172 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 0.3653 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -2.0518 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -1.5778 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 -0.9126 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.3578 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 0.0293 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 -0.2192 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 1.2600 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6721 0.9150 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 -1.2885 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7095 1.0339 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8014 3.1040 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 1.1257 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -1.0087 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 0.2131 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1306 -1.1837 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9236 -0.0394 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9395 0.5172 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 -1.4643 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 0.8395 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.2822 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -2.2422 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -3.3442 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 0.3609 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 1.3701 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -2.7520 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -2.2736 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -1.4416 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -2.6196 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -0.8220 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 -1.9479 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -0.7579 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 1.8028 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4871 -2.1871 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3304 1.9219 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7064 3.7060 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 3.5822 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8518 2.9786 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7681 2.1130 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7681 -1.7989 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3160 -2.0051 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7213 0.0207 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 2.6497 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9241 2.2132 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 2 0 0 0 0 2 8 1 0 0 0 0 2 55 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 16 2 0 0 0 0 6 24 1 0 0 0 0 7 16 1 0 0 0 0 7 25 2 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 21 27 1 0 0 0 0 21 45 1 0 0 0 0 22 28 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 11538455 > 1 > 1 46 52 24 99 75 61 105 4 17 114 92 33 38 72 10 94 69 87 30 47 16 67 39 37 31 66 56 93 23 104 32 55 68 107 35 88 50 82 51 42 98 95 62 78 45 89 70 5 34 2 53 65 22 90 57 59 48 96 119 3 43 115 74 122 26 79 15 54 63 28 60 27 7 18 29 83 110 12 113 58 101 44 14 108 36 25 111 106 81 80 19 76 118 97 73 85 40 20 41 121 71 91 49 9 64 6 84 109 100 117 8 112 103 21 11 102 86 77 13 116 120 123 > 35 1 -0.57 12 0.37 13 0.37 14 0.27 15 0.45 16 0.72 17 -0.18 19 -0.3 2 -0.44 20 -0.15 21 -0.15 22 -0.15 23 0.26 24 0.16 25 0.16 26 0.09 27 -0.15 28 -0.15 29 0.54 3 -0.84 4 -0.9 41 0.36 44 0.15 45 0.15 46 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.4 6 -0.62 7 -0.62 8 -0.39 > 8.2 > 11 1 1 acceptor 1 4 cation 1 4 donor 1 5 cation 1 7 acceptor 1 8 donor 4 3 6 7 16 cation 5 5 17 18 19 20 rings 6 18 20 21 22 27 28 rings 6 3 9 10 11 12 13 rings 6 6 7 16 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00B0101700000001 > 70.1115 > 55.914 > 10 15 16443061694647023847 10054150 59 16548027947243047535 10076449 9 12031790279612755146 10554248 39 18261394420991634870 10835480 77 18259988175568130482 11315181 36 18409729565576557147 11386260 185 17489314127127925720 12082328 90 18202001019573561223 12838862 33 18337101355058204200 13553643 46 17458341962230608932 13627175 4 12031790232136130532 13782708 43 13254802291451265771 14150023 24 17531241769021284490 14251764 18 18410572886167428658 14729087 3 17967814954934747987 150020 25 16486966293724597721 15142383 8 17240199946216470438 15152005 1 15478980376915781295 15183329 4 18334289855953645131 15289351 153 18335980892342627258 15461852 350 17704072910431090045 1577012 14 18342458102050849627 17093844 174 16443347585678199251 1754908 1 11674881130362138820 1754911 235 18342459236064588604 17780758 139 11025797596832496399 1818759 1 9583526430226924440 18335252 114 18410573994659264132 18681886 176 17418083339414960715 195137 175 18409732867631084180 2026 5 11023565566711694252 20982279 24 11959465547431501828 21033648 144 17967811610221276379 21150785 3 17346599685671612327 21298829 104 18408891710939111904 21792934 111 18335693950526572456 21792965 106 17605534575661753101 22288116 15 17846777434401481335 23576562 1 18127687338674608692 246663 6 12103847869097071006 24771293 8 18409171004283790324 2838139 119 18410859863076425385 3178227 256 8358257047252825290 3633792 109 18341903948702302802 393628 194 18260839193843144341 397638 26 15357700781889714657 4073 2 18334020475716350803 4169191 19 18259707787391803049 437795 83 18261947445824372133 54039377 194 11383834878486506041 5937810 71 17917439683448406145 6009941 240 17095529516893841530 6328613 192 18334297582246226921 636775 72 18335143072671971049 636775 8 15697997483550833431 9953998 17 12179841702473725335 9995097 26 12895354417576672514 999808 66 12247677184650826109 > 555.18 31.84 2.25 1.34 29.98 0.76 -0.29 16.67 -11.43 -0.89 0.48 -3.5 -0.1 -2.49 > 1192.548 > 305.8 > 2 5 10 $$$$