70576533 -OEChem-04232402183D 46 48 0 0 0 0 0 0 0999 V2000 6.3763 0.1385 1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 2.3031 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 -0.2935 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -0.1779 -0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 0.6477 -0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -1.7208 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -3.2678 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 0.3201 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 1.3059 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 -1.0983 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 1.2088 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -1.1873 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1791 0.3961 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -0.4311 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3010 0.8038 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 0.4115 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -0.8959 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -1.9216 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 1.4646 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -1.1308 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 1.2392 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 -0.0598 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 3.6016 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -1.6560 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 0.5875 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 2.3309 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 1.1099 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -1.4171 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.8022 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.8700 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.5761 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -1.0332 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -2.2098 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2424 0.8212 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3876 0.0831 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 1.8038 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 2.4600 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7748 -2.1550 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3408 -3.4890 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -3.9675 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 4.3258 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 3.7522 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 3.8124 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1682 -1.6537 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7296 -2.1474 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -2.2051 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 70576533 > 0.8 > 8 24 30 9 20 21 11 23 2 19 4 7 35 14 6 12 5 31 17 25 28 13 34 22 29 15 26 16 32 3 18 27 33 1 36 10 > 25 1 -0.57 11 0.37 12 0.37 13 0.45 14 0.72 15 0.06 16 0.31 18 0.41 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.28 24 0.28 3 -0.36 37 0.15 38 0.15 39 0.4 4 -0.84 40 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.06 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 4 4 5 6 14 cation 6 16 17 19 20 21 22 rings 6 4 8 9 10 11 12 rings 6 5 6 14 16 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0434E99500000008 > 98.8688 > 40.632 > 10050765 1 18194120716747914755 10411042 1 17977949317651082203 11315181 36 17749113321810024697 11578080 2 16879893168302005071 11646440 116 17846222184939261352 12107183 9 17830164710710223586 12166972 35 18409451427130922968 12236239 1 17676483952130159808 12390115 104 18270975539714738113 12403259 415 18059567005660678144 12596602 18 16878228670220454872 12788726 201 17774161189434973616 12916748 109 18410298012117777327 13073987 5 18335983077779548914 13140716 1 18047476913678371875 13402501 40 18343300370828426832 13533116 47 16988288590940931910 13785724 45 17617091409464401274 14251764 18 18113898286716237980 14466204 15 18409164377222969064 15042514 8 18192153922295163755 15131766 46 15938679577911732950 15196674 1 18338800013610954631 15927050 60 18410575085049525990 17844677 252 18410863178343310904 1813 80 16660365853558178774 18608769 82 18340490087721904155 20281389 69 18408884049403303512 20645477 56 18411419522641753534 20645477 70 17060070198817204182 21033648 29 18272920622749463184 21236236 1 18411700972381533789 21267235 1 18410300245437272839 21279426 13 18270122280004885726 21315763 129 18411136948206558892 21315764 268 18336258037491695316 21421861 104 17750504080504425074 220451 1 11887958743861530212 23402539 116 18341888614766599300 23559900 14 18271240651013698728 283562 15 18410856539214843451 2916195 48 18343578534364051992 3004659 81 18335142016689810132 335352 9 18338236071551671855 34797466 226 17845947324634328748 350125 39 18411139134735107817 3545911 37 18343586261289662262 4073 2 18187654591279515442 4214541 1 18411138034722300620 4325135 7 18201718479291830983 474229 33 18411702106195098599 5104073 3 18263086517983779291 54446538 1 18335139816775082516 59755656 215 18342463630159056286 59755656 520 17240477065363822123 6327066 14 18117271450983924861 6328613 192 18188215398809348524 7226269 152 18202566163838779880 9981440 41 18334018255296925435 9996256 80 18412825797982270879 > 456.38 16.23 2.7 0.72 15.97 0.76 0.07 3.88 0.88 -4.42 -0.05 0.73 0.01 0.29 > 978.448 > 251.5 > 2 5 10 $$$$