2049551 -OEChem-05072401003D 37 40 0 0 0 0 0 0 0999 V2000 -3.3395 2.3910 -0.0831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -0.0515 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 2.3458 -0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 3.5141 -0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -0.2352 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.1423 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 1.2234 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 -0.9469 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -0.4015 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -0.8944 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 2.3490 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 -1.6087 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 0.4625 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 -1.1684 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -1.2616 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 -1.0975 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -1.9583 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 0.1130 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 3.4412 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4167 -1.8088 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4216 -1.9021 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4159 -1.4717 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 -2.1757 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -2.0160 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -2.2943 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 1.3829 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.8883 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7161 -1.0549 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 -2.9025 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2825 0.7841 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 4.3921 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -2.0215 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 -2.1873 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6706 -2.0861 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 -0.5829 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 -2.0348 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0034 -2.6741 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 19 2 0 0 0 0 4 11 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 2049551 > 0.6 > 1 2 > 33 1 -0.18 10 0.05 11 0.49 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.47 2 0.33 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 4 -0.62 5 -0.05 7 0.11 8 -0.3 9 -0.02 > 2 > 7 1 2 cation 1 4 acceptor 3 3 4 19 cation 5 2 5 6 7 8 rings 6 10 14 15 20 21 23 rings 6 3 4 6 7 11 19 rings 6 9 12 13 16 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001F460F00000001 > 74.2119 > 35.64 > 10319926 262 18195227938153302314 10411042 1 18410012169333250503 1100329 8 18337676317571617217 11045515 52 18259980491940079941 11101153 10 18335147522832752156 11265709 11 18410576205665406455 11552529 35 17917429787494959379 12236239 1 17774725380787215691 12293681 160 17694196899618251825 12363563 72 18335709368066799027 12403259 226 18342450410112445520 12553582 1 18340218486658592879 12623949 98 17560534953429090486 12760667 363 18408322189696576083 12788726 201 18261106344776596114 13134695 92 18266177425668970317 13140716 1 18411705369959092441 13544653 18 18408886264873036358 13583140 156 14907897133123488627 13690498 29 18126865802332566606 138480 1 15240320910274945165 14508225 48 18335411374661881149 14790565 3 17328588830505764813 14840074 17 18059575857814881894 15042514 8 18338239241348630489 15196674 1 18411417298392143072 16087824 20 18265894645782571421 17357779 13 18336813273699014957 1813 80 18271823340177779303 18222031 100 18340477971492418578 18927931 339 18411704244645726622 19141452 34 18272655593471248393 19427546 20 18261678060890013828 20101258 96 18410018718921325065 20645477 70 18118956138740595455 21041028 32 18338241565400593881 21236236 1 18411418380085390409 21267235 1 18411706495583168270 21641784 216 18114479906766317804 22182313 1 18194658536056662788 23175994 123 18261955249626369671 23402539 116 18410571769175550038 23557571 272 18342178821854947198 23559900 14 18125436407261994406 23845131 108 17404598675282888425 25147074 1 18336847353948633989 283562 15 18335701598581743682 314173 85 18412552010954841547 329604 57 18261116296405360838 335352 9 18410009915187771925 3421961 26 18267305524335070937 5104073 3 18270111319754852954 5309563 4 18410294756728285027 57527295 17 17969757775677476023 58779409 54 18264482901993455957 70251023 43 18267291214084750479 77188 2 18338236071642050373 7970288 3 18410291449377010018 > 460.26 11.21 3.58 0.93 9.1 3.54 0.06 -10.25 0.6 -2.37 -0.33 -0.79 -0.43 0.47 > 1028.052 > 245.8 > 2 5 10 $$$$