839988 -OEChem-04262401213D 40 43 0 0 0 0 0 0 0999 V2000 0.6407 -2.3002 0.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 2.2228 -0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.0457 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 0.1389 0.3196 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 -0.7782 -0.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5142 -0.8687 0.2691 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 0.1445 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 -0.1419 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -1.1017 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 1.2987 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 0.2403 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -1.2186 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 1.2155 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 0.5530 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -0.9452 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 -0.9118 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 -2.2438 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 2.5366 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 1.4864 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 -2.1465 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 2.6276 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 1.5553 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -1.8980 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 0.5808 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -3.2186 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 3.4420 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 1.6222 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0759 -3.0430 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 3.5883 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 1.3526 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 2.5599 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 1.5551 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -1.5812 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -1.9842 -2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -2.8925 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 0.1621 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 0.2292 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 1.6730 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 -0.0150 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0278 -1.7258 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 24 1 0 0 0 0 5 15 2 0 0 0 0 6 16 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 839988 > 0.6 > 1 4 2 3 > 29 1 -0.57 10 0.09 12 0.54 13 0.54 14 -0.33 15 0.11 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 0.18 24 0.26 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 39 0.4 4 0.31 40 0.4 5 -0.71 6 -0.9 8 0.06 9 0.09 > 1.2 > 9 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 4 5 8 14 15 rings 6 3 7 9 10 12 13 rings 6 7 10 11 18 19 21 rings 6 7 9 11 16 17 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000CD13400000001 > 91.9618 > 45.747 > 10 15 18270666685049477448 10319926 262 18338216195286980290 10411042 1 18047473619475931355 10493431 412 18266746766866472601 10498660 4 18262236612438117133 105312 117 17533202091079613989 10646746 165 18410009901659005548 10967382 1 18119247260356043829 11132069 177 18335141959968784653 11370993 144 17845948324844464633 11595378 159 17895740855559164824 12173636 292 18118964694347000637 12236239 1 17095239216339566144 12403259 415 18201431498024888384 12596602 18 16805604836495004120 12838862 33 18263063488933854221 13140716 1 18118127098393698675 13224815 77 18335699425148566698 13402501 40 18342457045446436680 13544592 145 18198350550278951622 13583140 156 17560794450793980221 13862211 1 18334573594700185923 14081887 123 18338789035817101025 14178342 30 18188763951119477865 14223421 5 18342457045082602129 14251757 17 18200596895352341042 14790565 3 17617946829373582541 14866123 147 16761994563390101162 15196674 1 18336546014789838010 15375358 24 18342455915880567966 15961568 22 18189617323020992924 16752209 62 18186802469999649003 16945 1 18333734602702774949 17349148 13 17530684316224470515 17357779 13 18338505430863367015 17804303 29 18409731772346137729 1813 80 17530685432858036541 19141452 34 18130230462447785615 19591789 44 18192151499395356611 200 152 16988842769821632442 20510252 161 18341613689905425225 20645477 70 17274829004524406030 21033648 29 17917135165491636592 21267235 1 18334585671989810779 21279426 13 18267585693863575038 21792961 116 18131079208710492734 22182313 1 18342183228111864335 2334 1 17902519512516906453 23402539 116 18337945791887080158 23557571 272 18412267233068782188 23559900 14 18339929191290046438 23845131 108 17690857657688864977 2748010 2 18046348531237967789 335352 9 18335139830514163223 34934 24 18261384491353683017 350125 39 18336549416467727157 474 4 14763191606815687786 495365 180 17489289894336086578 5104073 3 18338235947034615410 59755656 215 18335416842845890247 9709674 26 18342460317916292766 > 462.25 9.87 2.73 1.09 3.82 0.38 -0.1 -0.31 1.33 -1.95 -0.25 1.16 -0.11 1.81 > 1043.929 > 245.3 > 2 5 10 $$$$