439653 -OEChem-04232414553D 47 49 0 1 0 0 0 0 0999 V2000 3.9027 -1.9385 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -1.1896 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -2.9588 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -2.2821 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 2.8622 -0.4378 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3278 2.2679 0.6952 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2868 1.1425 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 2.9300 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 1.5205 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 0.7883 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 1.7412 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 4.2046 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 0.4742 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 0.6703 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -0.2595 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -0.5570 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -0.9302 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 -0.6606 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 1.0154 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 -1.6574 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 0.0189 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 -1.3175 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -3.2574 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -2.6275 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 3.0459 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 3.5336 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 3.4038 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 1.5919 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 0.9540 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 2.5502 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 1.3525 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 4.1957 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 4.6030 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 4.9064 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 0.7590 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 -0.5439 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -0.9405 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 2.0493 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 0.2905 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -1.8475 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -3.9518 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -3.3271 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -3.5380 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -3.0033 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -1.7612 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 -3.4142 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -3.0069 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 40 1 0 0 0 0 3 20 1 0 0 0 0 3 44 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 11 14 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 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 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 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 439653 > 0.8 > 3 7 25 20 23 13 4 11 10 24 14 16 18 12 2 15 9 19 17 1 22 8 21 5 6 > 31 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.15 14 -0.14 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 3 -0.53 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.45 44 0.45 5 -0.81 6 0.41 7 -0.14 8 0.27 9 0.14 > 4.8 > 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 cation 6 14 18 19 20 21 22 rings 6 5 6 7 8 9 10 rings 6 7 10 13 15 16 17 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 26 > 0006B56500000003 > 89.4981 > 40.618 > 104564 63 18044664087507812392 11221954 11 11350320080898952550 11578080 2 18115010957713372524 11582403 64 16113101386615687800 12156800 1 16404440082096482391 12403259 327 16915394190479496562 12422481 6 17325511912008838761 12553582 1 18335998535324441386 12633257 1 17201372762665149418 12788726 201 18190187797355819448 13004483 165 18337111159455879308 13681431 1 18116441512413420908 14863182 85 17909827978833134528 16752209 62 18045506304882899896 16945 1 18265617580597258352 18981168 100 14202229617308450441 20600515 1 18114168774750062802 20602899 9 17620752786777852576 20626108 58 18198613509746782771 20775530 9 18412548716747035527 21344244 181 17766540371279519333 21452121 199 18337105782183386768 21864079 5 11241964901976929899 23419403 2 17767076069201457281 23559900 14 18200313209047708616 238 59 17616537697467863007 26353 1 18040438797524505516 2637199 183 11170176619314999451 3027735 51 17905317438702280359 404807 78 15953557271305683639 463206 1 18129099103268725487 57527585 21 11532210699895910923 5845 1 7812897114727499217 81228 2 18261116205947459680 90525 40 17463431416322843488 > 465.45 6.33 4.3 1.83 0.19 1.24 0.32 -7.03 0.69 1.03 1.34 -0.39 0.18 -0.75 > 1000.859 > 257.8 > 2 5 10 $$$$