6852393 -OEChem-05092417273D 48 51 0 1 0 0 0 0 0999 V2000 -5.3960 0.2421 0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 -0.4782 0.3099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9351 0.6970 -0.2471 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4083 -0.4295 -0.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3276 0.5828 0.3749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9979 0.9765 0.1013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0288 -0.7379 -0.0121 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7631 -1.8608 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 2.0542 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 -1.8714 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 2.1277 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 -1.4905 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 1.6610 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 1.1317 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -0.7067 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 -0.4323 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -1.3900 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -0.9894 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 0.8945 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 0.0194 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 -0.3104 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 0.6125 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 0.5785 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 1.0706 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -2.2070 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -2.6082 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 2.8590 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 2.2425 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -1.7748 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 -2.8444 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 3.0883 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 2.1210 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -1.3794 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 -2.5042 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 2.5291 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 1.9861 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 1.1258 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 2.0861 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -0.6028 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -0.0290 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 -1.7284 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -1.1769 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 -2.0530 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 -1.7061 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -1.1110 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -0.1713 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -1.9041 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 1.3596 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 M END > 6852393 > 0.6 > 1 > 10 1 -0.57 13 0.14 14 0.06 16 -0.29 17 0.06 19 -0.29 20 0.45 42 0.15 48 0.15 7 0.14 > 1.6 > 5 1 1 acceptor 5 5 7 13 16 19 rings 6 2 3 4 6 9 11 rings 6 2 3 5 7 8 10 rings 6 4 6 12 14 17 20 rings > 20 > 6 > 0 > 0 > 0 > 0 > 1 > 3 > 00688F2900000001 > 67.5331 > 25.47 > 10498660 4 18335419041289046556 10618630 7 18407759239779714108 10967382 1 18409164411450364226 11132069 177 18408323289371201329 12011746 2 18409164394761073133 12236239 1 17917991685439888139 12403814 3 18273206504583710485 12596599 1 18130526191750980186 128620 24 17603586326470622947 13140716 1 18264489674945774753 13214271 11 18411695517329910895 13221675 6 18412260618813897670 13224815 77 18410569587221056054 13296908 3 18342739606960306422 13675066 3 18343581871258098856 14115302 16 17822020829767336118 14178342 30 18120926223186132336 14223421 5 18264204703802160582 14252887 29 18202290190720007902 14787075 74 18338234993456974905 14790565 3 18120100738629784956 15196674 1 18409728477900123200 15375358 24 18409163320344197651 15536298 74 18342740710698219112 15788980 27 16008741416136487043 16945 1 18194120716093449256 17349148 13 17458343035417647658 1813 80 17095246916878337709 18186145 218 18334290959723239030 18785283 64 17824838968654490597 19141452 34 18202846578042769303 200 152 18201430411556060431 20510252 161 18271806757335728433 20645477 70 17988646259580630390 21267235 1 18408893918504842275 21421861 104 17969776393653361834 22854114 59 18408604759989641323 23184049 59 18201723950768799485 23402539 116 18340758338799940590 23557571 272 18341336604559299220 23559900 14 18267016164067735338 2748010 2 18410568500726322524 2838139 119 14763228809858926585 2871803 45 18334853896591259146 296302 2 18131348630737768316 335352 9 18337106774262323012 34934 24 18410567375571322483 350125 39 18336546019780949258 474 4 18335700606723885784 5104073 3 18337107852346639681 69090 78 18059851770429096671 7097593 13 17321252420741705475 7364860 26 18268707204530326610 7495541 125 15936703665132309769 9709674 26 18410858754574202430 > 405.72 8.9 2.09 1.02 2.2 0.29 0.41 0.14 -1.71 -0.23 -0.04 -0.12 -0.25 0.3 > 869.615 > 223.8 > 2 5 10 $$$$