4222770 -OEChem-05102419323D 30 32 0 0 0 0 0 0 0999 V2000 -2.5185 -3.2978 0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3241 -3.2384 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 2.6399 0.0007 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1195 0.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.7176 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -2.6660 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.0862 1.3863 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3067 -0.4608 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -0.2409 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 0.9420 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 1.1534 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -1.0412 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -1.2408 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 1.5259 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 0.0269 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 0.7536 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 1.9557 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -0.6326 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 1.4061 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8925 -0.5663 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -2.0843 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -1.8778 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 2.6140 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 -1.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 3.0394 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 2.0696 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6219 0.1143 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2074 -0.7835 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 -1.4946 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 M CHG 4 1 -1 3 -1 6 1 7 1 M END > 4222770 > 0.6 > 1 > 25 1 -0.52 10 0.31 11 0.31 12 -0.15 13 0.13 14 -0.15 15 -0.15 16 -0.14 17 0.13 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.52 4 -0.52 5 -0.62 6 0.91 7 0.91 > 2 > 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 6 5 8 9 10 11 12 rings 6 8 10 13 15 17 19 rings 6 9 11 14 16 18 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00406F3200000001 > 87.0492 > 50.972 > 10319926 262 18198321027533862504 10411042 1 17834114521618869643 10493431 412 18411421683258340297 10608611 8 18268991050049234488 10616163 171 18339644546432616982 10967382 1 18338797805987084966 11405975 8 18408881871759724768 12173636 292 18339076089913968831 12236239 1 17822013095237987628 12403814 3 17603863394974632981 12500047 106 18412259558099588728 13140716 1 18339353163013418152 13380535 76 18343022172589684959 13544592 145 18271255906726900390 13760787 19 18260833726401724676 138480 1 17401768519372650947 14115302 16 18408893944812872316 14178342 30 18192977434765332928 14790565 3 18338805493990016768 14866123 147 18409166644876524427 15042514 8 18264212581453027339 15099037 51 18411139104369390124 15196674 1 18338797922494624832 15375358 24 18273216387319237348 15442244 35 18337389452447035168 16945 1 18410573959539902916 17492 89 18192995040053017938 17804303 29 18412266159823031756 19141452 34 18409166619301041684 19591789 44 18193839245248091205 200 152 17703785916474463196 20510252 161 18198627816098138859 20602899 9 15626221338245123847 20681677 155 18335419071822978410 21033648 29 18338221692128694161 21065198 57 18339922718610904624 21236236 1 18341331188816736831 21267235 1 18410019839907399402 21279426 13 18124598574536787604 21307412 95 17915202134610437862 21421861 104 17751068125510983090 21478907 32 18051410970572714543 21501502 16 18264208187442708732 21859007 373 17897982687034123500 221490 88 18265619973600475448 22182313 1 18198930083038448855 23402539 116 18272081682392146204 23419403 2 16987148560195741619 23557571 272 18199198450064427286 23558518 356 18044377360071091138 23559900 14 18343299284839816088 3004659 81 18261680269236257814 3084891 72 18271243824567073992 3091708 16 9124569368517833275 335352 9 18410573955709101246 34934 24 18408880733588129346 350125 39 18338240482973578009 3545911 37 18412827975883935908 4214541 1 18410574015617161828 474229 33 18410576189287390539 495365 180 17346303926198054528 5104073 3 18339077198543032904 532947 4 18198067967053615622 559249 180 18409443670656954042 59755656 215 18269561551093291238 6138700 20 18123192308061251686 633830 44 17167865313734490448 69090 78 18410008831980183177 7164475 11 18049161364922133294 7832392 63 18409444821549699840 8809292 202 18337111267267833666 9709674 26 18343588460149647750 > 393.75 9.68 2.93 0.59 4.42 1.88 0 -2.93 0 -2.53 0 0.08 -0.01 0 > 886.984 > 208.1 > 2 5 10 $$$$