57938780 -OEChem-03292409303D 38 40 0 0 0 0 0 0 0999 V2000 5.4081 0.0122 0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 0.4621 -1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -1.5888 -0.6581 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 -1.6480 0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -0.2457 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 0.4632 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 0.3469 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -0.3052 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 1.1804 -2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 1.8667 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 0.0196 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.5605 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -2.2168 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 0.3691 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 2.5144 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -0.0939 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 0.4471 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 0.1200 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 1.7645 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -3.7062 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 -0.3221 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 1.3823 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 2.1519 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 0.5838 -3.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 2.4846 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 -0.1432 1.4037 H 1 0 0 0 0 0 0 0 0 0 0 0 2.3747 0.8043 -2.5805 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -0.1947 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -0.3487 2.1687 H 1 0 0 0 0 0 0 0 0 0 0 0 4.6653 0.6124 -1.7978 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.1842 3.5979 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 2.2622 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 -4.0331 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -4.0935 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -4.1375 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 -0.3656 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 -1.3143 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 0.4532 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M ISO 4 26 2 27 2 29 2 30 2 M END > 57938780 > 0.6 > 2 10 9 11 3 5 7 1 8 4 6 > 28 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.48 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.14 21 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 4 -0.62 5 0.41 7 0.1 8 0.31 9 0.37 > 3 > 6 1 1 acceptor 3 2 3 5 cation 3 3 4 13 cation 6 3 4 5 6 8 13 rings 6 6 8 10 14 15 19 rings 6 7 11 12 16 17 18 rings > 21 > 0 > 0 > 0 > 0 > 4 > 1 > 1 > 0374135C00000002 > 96.3303 > 30.619 > 10319926 262 18273493473361922690 11036077 4 18337657647095210450 11552529 35 18268418200217333834 11725454 13 17274537625010050109 121448 382 18272078384679903549 12236239 1 17895198817864765393 12251169 10 18334860510666997236 12422481 6 18044361739655182042 12500047 106 18343586226391925151 12553582 1 17167857574155664362 12633257 1 18413390946974830688 12788726 201 18047771565335535427 13004483 165 17769927210485081623 13009979 54 18116719710219334110 13140716 1 18124604330061976259 13544653 18 14996292404740009228 13583140 156 17489299819905605282 13675066 3 17704071807257465132 13965767 371 17684666328528161713 14178342 30 18411140268179505126 14420673 8 18193563255610230162 15042514 8 18267035019259352195 15209289 33 17894347783090540312 15238133 3 18272095959433494568 15375358 24 17060337414222637240 15375462 189 17676207978948896812 15537594 2 17603867772153072914 15842332 3 17969515981312022782 16110190 28 18119235178861967594 17780758 139 18336533980845324066 1813 80 16878235164669923142 18219364 16 16056882463343269190 19377110 9 17822568413325168072 19433438 48 18040425595142897842 19862831 5 12031783634876316069 200 152 16081082680243371804 20554085 129 18128240196088160249 20600515 1 18271538549597631253 20645477 70 15285635525978179304 21033648 29 18200604583486725945 212916 134 18270965639730542953 21650355 55 18269273628943063075 22112679 90 18041286563917873788 22224240 67 18202010889735429425 22393880 68 10954000552284691680 23402539 116 18201154447344352111 23419403 2 17619593189095124117 23503953 91 18408602561388599632 23557571 272 17916607421374532316 23559900 14 17986976084427612670 23728640 28 18337116747688594003 25147074 1 17969512670076996756 474 4 17171541083879861196 495365 180 17274263825224462726 5104073 3 18261116321948630008 5364581 5 17985246716110285296 573450 72 18408039636962194170 58807428 26 18265630805344738699 5924683 9 18201429337245050535 602551 16 18341334465639146946 6992083 37 18114187453546801133 7064713 232 18409165493919454866 7097593 13 18334010567062514474 77492 1 17895769494274402997 9862522 239 18115022979558306157 > 411.36 9.9 2.52 1.61 10.74 2.21 0.31 -1.69 -5.77 -4.14 0.1 1.48 -0.47 -1.13 > 899.05 > 223 > 2 5 10 $$$$