51467559 -OEChem-03292407103D 38 41 0 1 0 0 0 0 0999 V2000 2.4796 -3.2529 0.5026 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 2.2328 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 2.1309 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.0105 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -1.0900 -0.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 -1.2491 -0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 1.7095 0.1663 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5838 0.3364 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -0.6183 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 1.4021 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -0.0517 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 2.6013 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -1.4199 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -1.9742 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 -2.3727 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 -1.8593 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 -3.0647 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -1.7254 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 0.0306 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 1.1505 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 1.4126 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 2.6322 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 3.0286 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 2.1768 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 0.6972 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 -0.4865 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 2.1509 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 2.7867 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 3.5688 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -2.7052 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -3.4390 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -3.8290 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 0.2022 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 0.0035 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -1.7971 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 0.8026 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 3.1568 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 3.8783 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 17 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 51467559 > 0.8 > 1 13 59 52 35 61 27 11 43 22 48 64 29 66 23 62 4 17 63 68 26 51 32 44 18 60 15 69 37 14 8 56 45 54 53 36 2 49 20 47 19 58 12 65 46 38 30 21 10 5 67 28 16 34 41 57 40 24 50 7 9 42 25 55 31 3 33 39 6 > 31 1 -0.08 10 0.57 11 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.17 17 -0.11 18 0.46 19 0.55 2 -0.57 20 -0.04 21 -0.15 22 -0.15 23 -0.01 25 0.15 26 0.37 3 -0.28 30 0.15 31 0.15 32 0.15 35 0.4 36 0.15 37 0.15 38 0.15 4 -0.55 5 -0.57 6 -0.85 7 0.2 8 -0.14 9 0.12 > 4.4 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 3 5 6 18 cation 5 1 5 16 17 18 rings 5 3 20 21 22 23 rings 5 4 7 8 9 10 rings 6 8 9 11 13 14 15 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0311552700000001 > 46.6822 > 45.761 > 10670039 82 18117008869515049900 1100329 8 17402614043793519576 11370993 70 18339921640473847576 11595378 159 16805316652537076277 12769317 202 18342450439844959208 12788726 201 16814343935702627578 12925494 130 18338518509308782993 13402501 40 18270399528887368392 13878862 14 17970892381081471509 13965767 371 18041827485553687070 14251757 17 18202289117010034136 14251764 38 18266177421231655860 14347329 18 18115323296862402084 14466204 15 18409161092173893626 14468879 13 18188779464688719922 14739800 52 18339065073576198906 14790565 3 18126010360937731921 14848178 96 18411139151519318600 15322687 12 18340204094323391361 17093844 170 18412824707672884432 17980427 23 18125410087344325546 18681886 176 18197772207327317458 20398071 114 18339639039841237080 20715895 44 18340763758658538200 21049683 118 17749101167680319171 21133410 127 18040152929235037068 21344244 78 17757252796312172010 21475661 188 18412544344976054644 21859007 373 17098318815085964613 22122407 14 18053960454785944689 22393880 68 18341058466672054990 23227448 37 18341331171230419735 23466295 7 8968752619485286304 23559900 14 18270680844670837438 3298306 158 18272082850765772952 34797466 226 17775574143391249799 3680242 22 18336544919916004632 474 4 17749682851780191190 508706 21 18336827601599274316 5104073 3 18261117331561246435 6328613 192 18117000099724808268 67856867 119 18337382755992342371 7064713 232 18261955257826083516 7808743 9 17974297818038770372 79837 15 18043813306285260250 84936 182 18409732837782928906 9981440 41 18263358247379515250 > 450.5 11.35 4.27 0.92 2.52 0.29 -0.06 -8.74 0.38 -2.07 0.72 -0.86 -0.24 1 > 985.696 > 249.2 > 2 5 10 $$$$