71760645 -OEChem-04182423193D 65 69 0 1 0 0 0 0 0999 V2000 -2.2277 -1.6075 -2.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 2.1712 -0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 -1.8791 0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 3.5166 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 0.7934 -0.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -1.5489 -0.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 -0.0871 -0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 2.0289 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 2.6678 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 3.2775 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.6532 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 1.9464 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -0.4757 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 -0.5646 -1.0915 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6993 0.2759 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 -1.1216 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 4.9104 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 -1.1130 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 1.0399 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 0.9419 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 -2.9393 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -0.0052 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -1.8717 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 0.2364 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5996 -1.2583 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 0.2026 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 -1.1831 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -0.9956 2.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 -2.4879 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3233 -2.2266 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 -3.2968 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 1.9922 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 3.2003 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 3.0989 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 4.0593 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 2.8751 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 1.7876 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -1.2316 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 5.0364 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 5.2820 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 5.5485 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -0.3408 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -1.9385 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 2.0212 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -3.5255 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -3.0611 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -3.2789 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 0.8535 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -2.9471 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -1.0098 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 0.5092 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 1.0828 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4459 -1.4678 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6726 -1.0723 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 0.7260 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -1.1939 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -0.7978 3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 -2.7912 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 -3.3290 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 -2.0853 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 -3.1027 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 -1.9427 -3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 -3.6871 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 -3.5901 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -3.7453 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 62 1 0 0 0 0 2 19 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 71760645 > 1 > 1 14 4 5 6 12 9 8 3 10 7 2 11 13 > 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 -0.15 17 0.27 18 0.28 19 0.69 2 -0.57 20 -0.15 21 0.26 22 0.3 23 -0.15 26 -0.15 27 0.08 3 -0.36 31 0.28 4 -0.69 44 0.15 49 0.15 5 -0.66 50 0.37 55 0.15 6 0.05 62 0.4 7 -0.73 8 0.16 9 0.21 > 7.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 11 13 15 16 rings 6 15 16 20 23 26 27 rings 6 22 24 25 28 29 30 rings 6 5 8 11 12 13 14 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446FB0500000001 > 81.552 > 61.081 > 10074138 170 17834946478142611904 10076449 9 18340498811691583990 10169797 241 17903382603127877219 105312 117 11095872774613756936 10675989 125 16894255899533024181 1100329 8 18200306757421481908 11135926 11 8502384359488484637 11445158 3 18187363293912702462 11578080 2 12175356849951567705 11796584 16 17095517392517688667 12422481 6 17917430869937955510 12633257 1 18341066185039392307 12788726 201 18271247102513688428 13140716 1 18125715927379648237 13257819 101 12679461954391920017 13540713 5 17629470071697951733 13583140 156 18409725180145929519 13782708 43 17458341923169356962 14028597 1 17916040129700623544 14251764 30 18259983756257649482 14739800 52 16628265786993446889 14790565 3 17109606813811094029 14950920 106 18269853063345178547 14955137 171 18413109455013228172 15163728 17 12895074071385479465 15183329 4 9871754580752250327 15927050 60 17765715007435384412 18785283 64 18192151718407287032 19315092 285 18058172911522749643 19319366 153 17907588277779694684 20028762 73 18200871885177264487 20739085 24 18130519551894544854 21033648 29 17345456129386084721 21796203 349 18267890382895635410 23559900 14 17967811704388446453 25147074 1 17629753732828872741 2747138 104 18339919304697532234 2838139 119 11887673940148047706 3380486 145 18200010868698089220 392239 28 18337115557465552051 4015057 19 18340192056553745765 44802255 64 10807347764480902496 5104073 3 18339631232228704608 6009941 240 17968931964306884221 636775 8 18192718848503708126 9896288 288 17839741470310676562 > 600.43 12.82 4.47 1.85 3.06 3.97 0.23 -12.5 -7.68 -3.67 -1.23 2.29 -0.6 0.55 > 1291.914 > 333.4 > 2 5 10 $$$$