2926585 -OEChem-04252403503D 52 55 0 0 0 0 0 0 0999 V2000 1.5809 -2.5162 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 2.1817 -0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 2.5247 -1.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -0.2935 0.7505 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 0.0686 1.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 2.2223 0.4577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -0.9887 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 0.0599 2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -0.1984 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.8278 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -0.1494 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 0.7919 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 1.0210 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -1.4343 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 0.0118 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -1.3818 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4955 1.1026 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -0.1590 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 0.1742 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 -0.8583 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -2.5752 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 -0.1247 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -2.5386 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -1.3152 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 -0.5481 -1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8103 -1.5807 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 2.8946 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8847 -1.4256 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 4.2067 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -1.9921 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 -1.1114 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 0.6713 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -0.8583 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 0.7369 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 -0.8319 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 1.0017 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 1.8103 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 1.7785 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 0.9917 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 2.7563 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 0.8654 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 -0.9883 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -3.5427 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 0.8172 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 -3.4652 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3689 -1.2878 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 -0.4248 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4852 -2.2643 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6183 -1.9875 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 4.4680 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 4.9847 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 4.1412 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 2926585 > 0.8 > 2 11 31 39 35 14 43 44 4 32 13 33 19 7 40 34 37 5 45 41 1 9 10 24 26 12 15 23 38 29 18 22 36 20 6 21 42 3 30 16 17 8 25 27 28 > 39 1 -0.57 10 0.27 11 0.11 12 0.41 13 0.12 14 0.47 15 -0.14 16 0.09 17 0.47 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 -0.15 29 0.06 3 -0.57 4 -0.84 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.54 7 0.37 8 0.37 9 0.27 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 11 13 14 16 17 18 rings 6 15 19 20 25 26 28 rings 6 16 18 21 22 23 24 rings 6 4 5 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 002CA7F900000002 > 109.184 > 50.771 > 10076449 9 18411141325352707828 10693767 8 18339637850410206610 11497681 19 18059301938282139958 11578080 2 13048807783640390340 12166972 35 18272934946723734497 12236239 1 17917715677682258410 13009979 54 18060144211090589953 13533116 47 18130506417953378824 13782708 43 17917709063290405446 13911987 19 18041862657041264118 14068700 675 17917712383289608793 14289585 56 18261095362708341679 14347329 18 15647046037273268341 14681490 219 18335136466895919853 15081414 286 18335985358476248556 15183329 4 18410854360875471103 15320294 125 17275383210272371303 15419008 47 17676204680888774445 17349148 13 17917719015309586611 17357779 13 18187932729478015460 18222031 100 18410288094980132506 18681886 176 18272645762048761915 20028762 73 18059295362228644070 21267235 1 18272379650185776074 21421861 104 9582977747569194125 21641784 216 17896905170144269804 221357 26 18260823791768180205 23522609 53 17487926560174294441 23559900 14 18336263552651222795 24771293 8 18342175579482219424 249057 3 18410855422586727637 3004659 81 18273209794265363251 335352 9 18410301320455944486 4015057 19 18336835290054757105 4098825 35 18409166572678919641 437815 12 18333732411969040349 439807 62 18130222761993443095 46194498 28 17750231564302135469 57527295 17 17677889042080634033 5969126 39 18265333915630097804 6004065 56 18338515352217020400 6669772 16 17556846246367906433 70251023 43 18337671902434427090 > 564.26 16.55 3.2 1.4 14.95 2.77 -0.08 -12.07 5.66 -3.24 0.73 1.82 0.21 -0.49 > 1230.842 > 304.3 > 2 5 10 $$$$