224870 -OEChem-05221321093D 45 47 0 0 0 0 0 0 0999 V2000 5.0936 2.2396 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -0.9415 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 2.5734 -0.1778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 -3.6102 -0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -2.9481 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 -2.1381 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -1.2764 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 -2.6577 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -0.6024 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -0.1820 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 1.2687 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -2.6337 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -1.8489 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -0.4487 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -0.8852 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 0.8417 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 0.4052 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 0.2161 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 1.0563 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 1.4499 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 1.8702 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 3.4782 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 3.0313 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 1.7426 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 -4.0182 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -2.7775 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -3.5979 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -2.2158 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -0.7622 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -1.5200 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 1.4725 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 0.6923 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 -0.1630 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 1.4085 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 2.8310 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 4.4492 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 3.6783 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 3.0779 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 2.4207 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 3.0179 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 4.0634 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -3.3174 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7621 2.4986 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 1.6182 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4848 0.8258 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 8 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 224870 > 0.8 > 29 50 6 51 18 44 12 32 46 23 19 33 1 31 28 24 30 27 16 17 41 47 37 40 10 15 2 7 3 36 39 45 43 13 8 26 49 14 35 11 38 48 22 25 9 34 21 42 4 20 5 > 33 1 -0.36 10 0.31 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.08 21 -0.15 22 0.37 23 0.37 24 0.28 27 0.15 28 0.15 29 0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.85 42 0.4 5 0.2 6 0.17 7 0.09 8 0.3 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 4 donor 6 2 6 9 10 12 13 rings 6 7 11 14 15 16 17 rings 6 9 10 18 19 20 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00036E660000001D > 99.3618 > 40.628 > 10498660 4 18337663238830977271 10615611 76 17169284821742452188 10670039 82 18336548334557747716 10928967 22 9799402377648992976 10937287 8 18337669707463123271 11477941 20 17695064796654595572 12107183 9 18188756255413959314 12173636 292 18411412908851313679 12363563 72 10879982580031384301 12403259 226 17554330602623748074 12788726 201 18191572241920740979 13103583 49 7853579053476158196 13464514 151 18412548687061572178 13944108 23 17473265370833490869 13965767 371 17604702257816498118 14251764 75 18197507233667536801 14347329 18 18337112380007586024 14468879 13 18187647964571992385 14713325 29 18192725654976521354 14848178 96 18265327318275754373 14931854 50 18272364248591561861 15163728 17 18187944901499423478 151778 21 18122627146014887657 15961568 22 17186430790644439912 16994733 274 16155359102269787151 17134986 127 18194396698049990819 18608769 82 18338521949497855043 20465049 17 17910971144867274295 21033650 10 18044679700579064358 21279426 13 18271258162122586614 21388113 180 17825374194610198565 21864079 5 18337105670819744171 221357 26 18059015128180307806 22393880 68 18130788988436718228 23536364 44 17916887775971647632 23559900 14 18201725003785613646 238 59 17703497887351239662 2838139 119 18335703901396539572 469060 322 17824274910762868907 474 4 18121491363641043281 5048184 11 18411416172678363793 5252454 2 18336262362354658457 5283173 99 18269559519621473112 6034566 193 18334301954998402501 7097593 13 8068587475052680171 7288768 16 18040158413696022811 7808743 9 18334858346098464444 9981440 41 18337379530535246162 > 473.1 10.45 4.36 1.32 6.05 0.49 0.04 -11.52 3.8 -3.07 0.21 -0.21 -0.38 -0.04 > 1027.691 > 258.7 > 2 5 10 $$$$