17748379 -OEChem-04262418143D 44 47 0 0 0 0 0 0 0999 V2000 0.9564 -2.9928 0.9166 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -3.8932 -0.2294 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -2.8434 -1.2581 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 -1.4545 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -0.3028 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 0.7143 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.0930 -0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 0.7137 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 0.9806 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 -1.5323 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 0.0968 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -1.3035 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 -0.0406 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 0.8544 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -2.7959 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 1.2807 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.4825 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 1.5389 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -0.8031 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 2.1417 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 0.3239 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 -0.2243 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 0.3214 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 2.8492 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 2.2295 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9420 -0.4366 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 1.6035 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2348 0.0876 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4151 2.1274 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4715 1.3698 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 -2.0525 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 2.1254 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 2.5663 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -1.6972 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 2.6151 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 -0.6706 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 1.6959 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5537 3.8533 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 2.7384 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -1.4356 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3408 2.2161 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0571 -0.5022 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6015 3.1221 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4782 1.7771 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 37 1 0 0 0 0 9 21 1 0 0 0 0 9 25 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 30 2 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 M END > 17748379 > 0.8 > 1 19 7 11 12 10 2 5 18 13 8 4 14 20 3 16 9 15 17 6 > 44 1 -0.34 10 -0.33 11 0.23 12 -0.15 13 0.29 14 0.05 15 1.2 16 -0.15 17 0.12 18 -0.15 19 0.16 2 -0.34 20 -0.15 21 0.16 22 0.54 23 0.09 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.59 6 -0.71 7 -0.62 8 -0.55 9 -0.62 > 6 > 9 1 4 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 5 7 13 cation 5 5 6 10 11 12 rings 6 23 26 27 28 29 30 rings 6 7 13 16 17 18 19 rings 6 9 14 20 21 24 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 010ED19B00000001 > 85.9525 > 45.672 > 10 15 18113899377057916465 10050765 1 18122344575689699585 10165383 225 18412544341008427192 10319688 140 17416979322055677950 10411042 1 17834114144416199574 10835480 77 18335980883789855853 10906281 52 18261125087670503161 11135609 187 18411701001987642209 11135926 11 18410562990272921175 11315181 36 18273216392606390865 11638347 137 16588016906023930768 11719270 70 18411697677925392106 12539765 74 18201448008074035212 12838862 33 18341597231311262761 13150687 139 18060430114410548766 13248334 5 18266179423077585378 13383665 225 17896904065852644524 14040222 383 18269833267704001275 14117953 113 18408328796189870652 14461889 52 18187369843906893219 14565420 104 18260264149076869970 15183329 4 10375878475964854877 15461852 350 17632572791260469453 15840311 113 18410296882462082478 15890870 6 18410858794004517548 16989713 51 17487611060630507031 16992610 120 18263094352948645756 18335252 98 18409172117539662747 18608769 82 18335983151484784089 19301679 30 8141551002290363864 19315958 150 18410578349756251623 20157964 124 18410576158805829554 20554085 129 18130495406147667394 21033648 29 18269261543280087304 21150785 3 14692572125887720593 21315759 40 13118006596012117385 21521721 280 18342178907559328952 21781055 127 14635717372016366197 22224240 67 18334011713496977242 23559900 14 18342731945319282689 23576562 1 16271064060798118841 24771293 8 18187366541145724669 255183 451 17770788905647808574 3004659 81 18188776020616045351 3178227 256 18340495563636239425 335507 130 18336832000516171471 3411729 13 18409448064123784546 4073 2 18261116283837360027 4093350 32 17561086869162628247 4149490 64 18040718035124273459 4169191 19 18413108338865478825 4340502 62 16805318903632397322 45377200 153 15625933305623408085 49967989 163 16199283543790137717 5080951 261 16443623627722306123 5486654 2 18272091634279581736 5758199 1 18343303686252723865 6327066 14 18339644555301840700 6328613 192 18342177756977786641 99344 41 18409729581743764996 > 564.79 24.65 3.1 0.73 22.02 2.13 -0.02 -18.45 1.99 -3.94 -0.47 -0.06 0.08 0.4 > 1260 > 299.9 > 2 5 10 $$$$