40612960 -OEChem-04192423033D 48 50 0 0 0 0 0 0 0999 V2000 2.4961 -1.1598 0.2385 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 3.4416 0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 0.8823 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6917 -0.8366 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2210 1.4038 -0.0927 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.5970 -0.2125 -0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 1.0766 -0.7487 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 0.7833 -0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 2.3972 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 0.4482 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 0.3853 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.8782 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 3.4915 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 -1.7212 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -1.4880 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 -0.8546 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 -1.9021 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -0.1093 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 -1.0498 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -0.6355 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 -1.6830 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -1.0555 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 -0.0480 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 4.4536 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 -1.9403 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -0.9326 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1089 -1.8789 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2914 -0.6478 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4878 0.2704 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 2.5269 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 2.4619 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 4.4677 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 3.3617 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -2.6818 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -0.5262 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -2.4023 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -0.1414 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 -2.0446 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 -1.1101 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 0.6872 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 4.3686 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 5.4459 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 4.3219 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -2.6767 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 -0.8845 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9017 -2.5677 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 -0.1461 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -1.6174 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 1 5 -1 M END > 40612960 > 1 > 1 12 6 9 13 10 7 8 5 11 4 3 2 > 39 1 -0.24 10 0.62 11 0.65 12 0.12 13 0.28 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.18 19 0.08 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 0.17 29 0.91 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 6 -0.9 7 -0.42 8 -0.63 9 0.3 > 8.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 29 anion 5 1 7 10 11 12 rings 6 15 16 17 19 20 21 rings 6 18 22 23 25 26 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 026BB46000000001 > 82.274 > 45.732 > 10 15 13686291384004097046 10050765 1 18046067326649602459 10258939 38 12679194777467442923 10674148 151 15140676986577053720 11089746 13 18409728500176852079 11828422 8 17831870413854456525 12166972 35 18202286947776996499 12516196 113 18411703218744427186 12760667 363 18260551104816971786 13782708 43 17678191588009449235 13914758 101 18342739589986289019 14068700 675 18201719544344058801 14068700 686 10159438499514369987 14117953 113 18341337721499236406 15183329 4 18113901541916605811 15849732 13 18060698390298838471 15927050 60 17546178402724684878 18222031 100 18411428323741925606 18335252 114 18410848876692390263 20832881 197 18260831527046172858 21033648 29 17532369953765649561 21223535 225 18340197493787027685 21304303 172 18271815562303586688 21344244 181 11602814663038276856 21521721 280 8286193946803229638 21792934 111 18334285479925425848 22224240 67 10519981564980687799 23559900 14 18270959171546692811 24893992 56 17967253118501502211 249057 3 18412543232616883511 2838139 119 18407758154192153717 3004659 81 17749113297100725718 3103668 31 18042118752402569900 335352 9 18260268559538764959 345986 75 18115292403146590682 34797466 226 12757152368591517626 3633792 109 18059859407482829091 508180 173 18409728444237373825 5758199 1 8502653714283984767 57724786 102 17387415850949748981 58260988 647 13552015648428570408 58902169 19 18201431519910896191 59682541 35 11239990175220522671 6004065 56 18342177799199602102 6086070 43 18333731355771108715 6371380 46 18040434408373818811 6394761 36 17748826302473841655 9663363 56 18333447639280508666 9689198 14 13190342357342723615 > 561.35 20.05 3.39 1.33 18.63 5.56 -0.28 -9.11 3.28 -2.25 -0.77 -0.2 0.21 0.2 > 1189.687 > 314.9 > 2 5 10 $$$$