69015923 -OEChem-04252412343D 62 66 0 0 0 0 0 0 0999 V2000 1.4566 2.2985 3.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 0.7920 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 0.4715 1.6226 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -1.1506 0.6586 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 -3.2821 0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -3.1223 1.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 1.5449 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 1.4160 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 3.0097 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 2.1760 -2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 3.7645 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 3.6358 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -0.5812 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -1.2908 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -0.5081 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 0.0045 2.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 1.7743 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -0.3613 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -0.8121 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.4412 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 1.0480 3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 2.7761 2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 -0.6734 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -2.6812 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -2.8188 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -3.4254 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 0.2420 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -2.4844 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -0.6596 -2.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 0.3947 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -0.0560 -3.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 1.1508 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 0.3633 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 1.8164 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 3.5112 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 3.0751 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 2.1244 -3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 1.6939 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 3.3878 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 4.8234 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 4.1544 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 4.1318 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.3077 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -1.5319 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -0.4562 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -0.1720 3.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -0.9366 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 2.1722 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 1.6803 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 1.1848 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 0.7285 4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 3.7296 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 2.9715 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 0.4011 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -3.4409 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -4.5052 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 0.5996 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -1.0046 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 0.8647 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 0.0630 -4.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 -4.1253 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3171 -2.5682 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 43 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 13 2 0 0 0 0 4 28 1 0 0 0 0 5 24 1 0 0 0 0 5 28 2 0 0 0 0 6 28 1 0 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 7 8 1 0 0 0 0 7 9 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 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 14 24 2 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 69015923 > 1 > 1 52 49 36 33 3 50 41 40 37 24 31 32 26 7 19 20 38 29 11 25 48 44 6 12 16 21 18 35 42 47 14 34 23 22 15 13 45 39 9 46 27 51 5 4 28 43 30 10 17 8 2 > 33 1 -0.56 13 0.41 15 0.41 16 0.27 17 0.27 18 -0.14 2 -0.87 21 0.28 22 0.28 23 -0.15 24 0.31 25 -0.15 26 -0.15 27 -0.15 28 0.72 29 -0.15 3 -0.81 30 -0.15 31 -0.15 4 -0.62 43 0.4 5 -0.62 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 61 0.4 62 0.4 7 0.37 > 7.4 > 10 1 1 acceptor 1 2 donor 1 3 cation 1 6 donor 4 4 5 6 28 cation 6 1 3 16 17 21 22 rings 6 14 20 23 24 25 26 rings 6 18 19 27 29 30 31 rings 6 4 5 13 14 24 28 rings 6 7 8 9 10 11 12 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 041D197300000001 > 93.8027 > 50.779 > 10165383 225 18195552319162014441 10670039 82 18043558120992896238 11421498 54 17531533203662754410 11582403 64 16838194309518437130 11595378 159 17895187865386937203 11763715 3 17682088299877868218 1200032 147 17247549991958578276 12788726 201 17749675194296640107 13911987 19 17273720800199081004 13947920 24 18341347647253039988 13965767 371 17314232142319612028 140371 6 16615881046885040382 14114206 34 17557724472769590128 14279260 333 16982683138659525926 14537116 161 16840214989006781161 14674994 50 13389088657534562742 14957384 54 16951963942824268589 161222 619 17840560898516009937 17357779 13 16845026610860351034 17921350 177 16374372828385744156 17974551 9 17832657445262264490 19319366 153 17263018952324987721 20764821 26 18339631283272881073 21860390 5 17193710231597126099 22907989 373 18187079572810565711 23536364 44 17771933565955014078 238 59 17129547324410199120 3380486 77 16964652143880011790 3524813 1 18129674108952110234 469060 322 17901426477568217339 5252454 2 18266753376467076401 57527573 199 17769347467414689984 7808743 9 18260841366547411404 84936 182 17762884477794622437 > 607.19 8.2 4.58 3.53 0.37 0.55 -1.64 -2.43 3.9 -5.82 -0.4 3.31 -2.92 3.49 > 1320.694 > 327 > 2 5 10 $$$$