70875551 -OEChem-03292409183D 53 56 0 0 0 0 0 0 0999 V2000 2.6383 1.9628 -1.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -2.7215 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 1.6908 0.2286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -0.8489 1.5197 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 -0.9328 -0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 2.3321 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 2.1876 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 3.8405 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 3.6937 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 4.4300 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 0.6390 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 -0.5426 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 0.8885 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 -0.1862 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -1.6420 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -1.4072 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 0.0248 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -2.4223 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -0.8705 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -0.9875 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 -2.2096 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.5851 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -1.1772 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 -0.9136 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -0.6066 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -1.1988 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8297 -1.2390 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3331 -1.1985 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 1.9428 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 2.1273 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 1.9723 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 1.6821 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 4.3276 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 4.0480 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 3.9062 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 4.0745 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 4.3536 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 5.4951 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -1.3380 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 0.9694 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -3.3844 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -0.8224 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -2.9975 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -0.3430 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.4117 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 -0.3814 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -1.4429 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2391 -0.7182 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 -0.5142 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 -2.2408 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8345 -1.9249 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7344 -0.2070 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5904 -1.4328 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 5 48 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 70875551 > 0.8 > 1 6 26 19 17 24 20 25 12 5 18 16 3 2 4 10 7 14 21 11 15 13 22 9 8 23 > 34 1 -0.57 11 0.11 12 0.11 13 0.47 14 0.09 15 0.47 16 0.09 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.37 3 -0.84 39 0.4 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 5 -0.87 6 0.37 7 0.37 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 14 16 17 18 20 21 rings 6 19 22 23 24 25 26 rings 6 3 6 7 8 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0439799F00000001 > 102.1953 > 55.844 > 10165383 225 16674201278568587449 104564 63 18265061236324331832 10693767 8 18341041982398273007 11115154 58 18413105044667585425 11578080 2 17987783125799422416 1200032 147 14707759586303694493 12166972 35 17988638645125528791 12236239 1 17988652895136394843 12422481 6 17621079410561179257 12553582 1 18409172107952995098 12788726 201 18263361395711563346 13009979 54 17774452671690725955 13134695 92 18269847565185860065 13540713 5 17826517657065166146 13631057 29 18339642235950643294 13911987 19 18042143066766059782 14068700 675 18410289173607624412 14347329 18 16661186072168506309 14347332 77 18195813973070804622 14400156 266 17099439204840358538 14508225 48 18334867099574441660 14681490 219 18335416855377357973 15183329 4 18411975841983412759 15210252 30 17530961414608830413 15439362 3 18123187076548595809 16708801 149 13628251390852875279 16988056 13 18190730011708621021 17138139 8 17618462568967294405 17349148 13 17346605222601998775 17357779 13 18259993660541618714 1813 80 18201452375459584790 18222031 100 18273209802892253587 20775438 99 17692504012931549583 21641784 216 18042990708594619884 21792961 116 17531253837504670530 221357 26 18260821605887984311 23536364 44 18187642436431974965 23559900 14 18268421512127840123 25147074 1 17825114710371866842 25222932 49 15190475182622494031 283562 15 18335427807712722418 3027735 51 18193848045837034738 340366 18 18129372856162841479 4353968 344 18337399219841574750 46194498 28 17170410764683005573 463206 1 18338520840837584614 465052 167 14045743737698118878 508180 173 18336818733320457385 5171179 24 18273207608122157552 5969126 39 18340486660664562294 6004065 56 18268144447454294642 70251023 43 18341892957348151130 7164475 11 18266184929161374510 7471813 234 18272092711868194704 > 549.55 12.04 4.19 1.72 11 6.31 -0.09 -12.43 8.22 -0.99 -0.2 1.57 -0.08 -1.04 > 1195.214 > 297.4 > 2 5 10 $$$$