56588885 -OEChem-05102418353D 61 66 0 0 0 0 0 0 0999 V2000 -2.8077 1.8696 0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -3.8989 -0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -1.1616 -1.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -2.8339 0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 -0.3103 1.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 0.1872 -0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 0.4694 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -0.0333 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -1.4010 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 -0.4865 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 -1.6545 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 1.7582 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 1.5615 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 0.6681 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 -1.8693 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -2.3208 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -0.0692 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 3.0885 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 2.6545 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.4086 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 4.1699 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 3.9530 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -2.8798 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8612 -0.1487 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -0.2250 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 5.5633 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1422 0.9958 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4451 -1.3673 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6386 0.0187 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -0.2967 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0075 0.9217 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 -1.4416 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5915 -0.2971 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8885 0.1908 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -0.1247 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -4.9605 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 0.1191 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 -2.0936 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -2.2561 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 -3.3731 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 0.9302 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 -0.7827 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 3.2912 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 2.4991 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 4.7892 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 5.8666 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 5.6404 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 6.2722 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 1.9516 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 -2.2660 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 0.0705 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 -0.4801 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2263 1.8127 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7653 -2.3904 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2651 -0.3549 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 0.3788 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8545 -0.1793 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 -5.6861 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -5.4573 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 -4.5706 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0189 0.2530 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 23 1 0 0 0 0 2 36 1 0 0 0 0 3 20 2 0 0 0 0 4 23 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 15 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 45 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 28 50 1 0 0 0 0 29 34 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 37 2 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 56588885 > 1 > 1 7 14 8 20 11 19 5 13 16 17 10 18 6 15 9 3 4 12 2 > 49 1 -0.57 10 -0.15 11 0.44 13 -0.15 14 0.54 15 0.09 16 -0.15 17 0.44 18 -0.15 19 -0.15 2 -0.43 20 0.49 21 -0.14 22 -0.15 23 0.63 24 -0.14 25 0.09 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.29 61 0.15 8 0.09 9 -0.14 > 6.4 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 5 5 8 9 11 14 rings 5 6 7 10 12 13 rings 6 12 13 18 19 21 22 rings 6 24 27 28 31 32 33 rings 6 25 29 30 34 35 37 rings 6 7 8 9 10 15 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F7A5500000001 > 124.4535 > 45.924 > 10006869 2 18263070055817654322 102385 1 17762057640813576954 10290309 65 17617107236102258937 10674148 151 13190334665562594504 10930396 42 18269530850761986120 1100329 8 18265341775393830370 11513181 2 17984715406795609823 11719270 70 18410855468945449890 12202916 173 18333445452561926538 12838862 33 18336817667909383952 13140716 1 18264500653325054672 13617811 41 18335999605773436564 13636023 20 18263915545593110011 140371 6 18336563632919954688 14068700 675 18272369784915332033 14117953 113 18411422813098386166 15131766 46 16300942267001120774 15183329 4 18186518804853484873 15328829 1 17846207887177710071 15439362 3 18049722120533277884 15444296 7 17702942668892853055 15849732 13 18060698407404523317 15927050 60 17689728458808755676 15950262 2 15142962973866277406 18365409 1 17631441448533583991 18681886 176 18340483460518340251 19246450 95 17405408388430317856 20028762 73 18272655670485410358 21859007 373 17895459397857782109 22311459 1 18410296921327901147 23559900 14 18410293649005881625 23576562 1 18116721917858509159 24180151 40 18044365029182964520 24771293 8 18272655645005938864 24771750 20 17899434244008328381 25223398 141 17168412792899435317 3178227 256 18262816149628809707 335352 9 18335142028603709550 4015057 19 18339369681779821081 4408954 87 17052770390697357281 484989 97 18263650739653889995 59755656 215 18334012774338211491 6004065 56 18412544352969851177 6086070 43 18261105335659299627 6371009 1 18410294722410433001 6371380 46 17968092070514326915 9961470 85 18054501680251353312 > 728 17.4 5.12 1.35 18.57 3.01 0.04 -3.61 3.12 -3.85 1.02 0.48 -0.33 0.39 > 1641.697 > 387.2 > 2 5 10 $$$$