69485199 -OEChem-04252421193D 51 53 0 0 0 0 0 0 0999 V2000 2.3060 -0.3664 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 1.0501 2.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1979 1.0539 -0.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -2.3554 0.8132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -0.3599 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9254 -0.3785 -1.5928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 2.7130 1.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 0.2834 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 -0.0773 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 0.4796 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 0.9373 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 1.4754 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 -0.7843 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2878 1.9880 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -1.2051 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 -0.8369 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -1.7052 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -1.3582 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -2.8982 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -3.1742 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 0.1185 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8818 1.0758 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 1.5537 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 1.5947 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 1.0666 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1543 0.1098 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 1.2371 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 -1.0788 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -0.1136 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 0.8462 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 -0.4815 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 0.5992 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 1.9105 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 2.4755 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1488 1.5317 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -0.9029 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -1.7425 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2172 1.6481 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0694 3.0003 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 2.0382 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.1004 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -0.9888 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 -2.2589 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -3.5987 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 -4.0912 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 -0.2253 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6326 2.3050 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7891 1.4245 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6224 -0.3023 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 3.1661 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 3.1120 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 24 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 46 1 0 0 0 0 6 21 1 0 0 0 0 6 26 2 0 0 0 0 7 24 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 69485199 > 1.2 > 1 80 61 45 8 39 74 33 10 52 40 82 85 37 38 42 53 70 60 68 77 36 47 7 69 48 67 81 29 73 76 4 5 84 14 56 43 57 34 11 62 12 26 2 49 28 27 78 50 18 6 79 13 72 46 66 22 83 44 41 21 51 59 55 30 64 63 58 86 65 3 17 35 54 9 15 31 75 16 23 71 20 24 19 25 32 > 32 1 -0.36 11 0.27 12 0.27 13 0.28 14 0.27 15 0.39 16 -0.15 17 -0.14 18 0.51 19 -0.15 2 -0.57 20 0.16 21 0.41 22 0.09 23 -0.15 24 0.54 25 -0.15 26 0.16 3 -0.81 4 -0.62 41 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.37 51 0.37 6 -0.62 7 -0.8 > 8.2 > 9 1 2 acceptor 1 3 cation 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 6 3 8 9 10 11 12 rings 6 4 15 16 17 19 20 rings 6 6 21 22 23 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0424428F00000001 > 77.5757 > 45.671 > 10 15 17022902350210646862 10454371 7 17703789249363881633 10670039 82 17989488502371918169 10753850 27 10592042462011990094 11410812 94 16558480699750484776 11823591 26 18333723624423949246 12390115 104 18335991946940132906 12760667 363 11024110957793739423 13540713 5 18188749735126856026 13631057 29 18337663239950186423 13782708 43 13757770647831342269 13885169 86 18187653547860860380 14931854 50 17917424298748664849 15183329 4 16845577491565514278 15348495 7 15140688007025357204 15575132 122 18199464377634566397 1577012 14 18272929397599269639 17780758 139 13045942400355916895 17899979 19 18260264149193388821 17913733 40 16805601447771245146 21033650 10 16702029651627027011 21424621 283 18412262839892400930 22224240 67 17167857561007427819 23198884 109 17561365080064310055 249057 25 18058438803730746035 2748736 6 18408319982346818028 2838139 119 18202560666201012882 312425 54 13840258174299190504 397830 11 14996291348541772118 4098825 35 14836134238577467803 437795 70 17489588978489157816 445580 204 18343866619485283112 445580 37 18201438107530949462 4487111 67 18126004866926104456 46194498 28 15410312447401229363 5104073 3 17314501725270332026 5364581 5 15285936821706826405 54039377 194 10519982690525973613 543368 44 18343018870550962573 5718773 13 10880001259387473876 5758199 1 18408882928026247775 5937810 71 18191320471444479380 59682541 52 17489592225848567014 6058803 2 17841141153272423019 6328613 192 18337111276164080668 6608658 132 18130780140751633173 9953998 17 13623525775063102476 9961470 85 18123461945538947520 999808 66 12535340247183586413 > 498.42 22.38 2.75 1.62 21.88 1.57 -0.38 -19.36 5.01 -0.21 -0.73 -1.76 -0.66 -2.45 > 1051.064 > 277.1 > 2 5 10 $$$$