647104 -OEChem-03282422323D 42 44 0 1 0 0 0 0 0999 V2000 -1.4253 2.6538 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 3.2174 -0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 0.8298 0.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 0.1924 1.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 1.1870 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 0.2837 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 -0.6762 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -0.3992 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -1.9924 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 -1.7158 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 -2.6584 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 2.3093 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 1.6331 1.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3387 1.9775 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 2.0826 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -0.6381 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 -0.1499 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -1.9946 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.9837 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -2.8322 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -2.3262 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 1.1256 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 -0.2054 -1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -0.8966 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 -0.6025 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 0.2706 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -1.8094 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -2.6720 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 -2.2026 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -1.5218 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -2.9803 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -3.5606 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 0.3118 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 1.9443 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 3.4005 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 2.0270 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -0.1867 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 1.4925 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -2.4102 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 -0.6005 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 -3.8811 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -2.9801 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 33 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 37 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 647104 > 0.8 > 1 58 56 19 17 48 47 11 86 21 80 81 35 18 76 84 23 64 24 57 12 46 83 66 27 87 10 29 39 69 31 50 15 42 70 78 59 60 63 13 22 16 14 53 65 54 26 2 32 40 79 89 43 34 44 37 51 49 74 8 52 68 36 62 88 25 67 71 45 38 75 82 41 4 72 55 30 61 3 7 73 33 9 85 28 6 20 5 77 > 23 1 -0.57 12 0.06 13 0.43 14 0.57 15 0.57 16 0.1 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.73 33 0.37 37 0.4 38 0.37 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 5 -0.55 6 0.3 > 5.8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 6 16 17 18 19 20 21 rings 6 4 5 13 15 16 17 rings 6 6 7 8 9 10 11 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0009DFC000000001 > 47.4843 > 45.704 > 104564 63 18057043501757369362 12054548 360 18411700988970669738 12400797 292 18409172133886127328 12506688 2 18342174487837397609 12553582 1 18340199704924823747 12596599 1 17915763013798719251 12788726 201 17702676440723430441 13533116 47 18127973225548401339 13931106 250 17468177956743946036 14178342 30 17624679542648713723 14251757 5 17979089184406391814 16752209 62 18052237524011266485 17349148 13 17749675065816769498 17492 54 16886661013898908061 20291156 8 18412264995449012190 21634736 98 18410580582590723282 21731516 1 18272360984268106247 221490 88 18335710472036801114 23379529 103 18271823310282508366 23557571 272 18127960924366082826 238 59 17617923069171032287 3323516 105 18189623902593631883 6287921 2 17754185489429540847 90525 40 17400924098642248528 > 405.49 6.94 3.82 1.22 2.07 0.79 -0.01 -5.11 0.83 -0.86 -0.01 0.09 0.05 -0.14 > 858.81 > 222.8 > 2 5 10 $$$$