57525851 -OEChem-04252401133D 48 51 0 1 0 0 0 0 0999 V2000 -1.2506 5.0195 2.2016 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -2.9225 2.2137 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1275 -0.9893 1.2115 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 -1.5300 2.2610 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 1.3585 -2.7672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 1.6508 -2.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 -2.6007 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -0.8558 2.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -0.5470 -1.8491 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 4.1588 0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 1.0089 -1.6388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3098 -0.3586 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -1.2319 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 0.7941 -2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 2.0683 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -1.1451 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -0.7995 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -2.5587 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 -2.1360 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 -1.0679 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -3.0078 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 1.9862 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 3.1649 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 0.1414 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -2.2061 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 2.9892 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 4.0447 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 0.2127 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 -2.1349 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.9255 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -1.9931 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 0.4123 2.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -0.6057 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -2.1763 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 -0.1210 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -3.2488 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 0.5570 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 -4.0458 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 1.1521 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 3.3036 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 1.0350 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 -3.1577 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 2.9457 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 1.1828 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 -3.0251 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 1.1615 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 0.7419 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 0.2849 3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 37 1 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 23 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 57525851 > 0.8 > 1 104 97 65 33 59 66 100 83 87 41 93 107 78 57 50 92 67 84 110 96 109 6 53 64 79 90 47 108 45 77 102 38 3 56 34 18 72 82 55 106 98 73 80 14 48 8 61 74 88 105 94 62 26 89 39 31 25 27 44 69 40 24 95 54 51 103 58 63 91 52 37 20 75 101 85 42 22 5 49 70 81 21 36 99 71 10 23 19 30 68 16 86 32 9 76 43 29 35 60 28 13 46 11 17 15 12 2 7 4 > 43 1 -0.19 10 -0.62 11 0.63 12 -0.14 13 0.12 14 0.57 15 -0.14 16 0.44 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 0.5 28 -0.15 29 -0.15 3 -0.34 30 0.08 31 1.3 32 0.28 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.68 6 -0.57 7 -0.36 8 -0.36 9 -0.48 > 6.4 > 10 1 10 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 11 12 13 14 rings 6 10 15 22 23 26 27 rings 6 12 13 17 18 19 21 rings 6 20 24 25 28 29 30 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 036DC65B00000001 > 99.9816 > 50.836 > 10074138 170 18189329070284597865 10439779 11 18128000640350525945 11582403 64 15216377073427193677 12160290 23 18265625277442033799 12422481 6 18117015298954172483 12633257 1 18200307865824010282 12788726 201 18265074529374713574 13140716 1 18266480783640898887 13383661 66 14491060214807632584 14468879 13 17273111511495440268 14705955 166 18339635651623711682 15131766 46 16199567195856382738 15475509 35 17245287549453433979 17980427 23 17559682922359660175 18603816 31 14852434429977076280 21033648 29 17417269675162324923 21049683 118 17690281504346079537 21344244 78 18197235817725273003 22121540 332 15983448190738169664 22889206 1 17977951511629505104 23845131 108 17618231607074109705 24180151 46 18115032909412016419 24893989 43 14081042411979058672 3380486 145 18124010571854506055 345986 75 18188787139758581339 35225 105 17979388307228810114 376196 1 17124218824964324812 3886686 26 17612585631708291650 392239 28 18196636605531445114 4340502 62 17835243342398613333 469060 322 17168423762356256058 563151 248 14346082945982094757 56638632 33 17900240194911150466 6004065 56 18272361023730219911 653340 110 17910699587133743369 7288768 16 17911502217663335844 79837 15 17978797800612684977 9777508 108 17837233484066153737 9981440 41 17628606706152051974 > 596.01 9.57 5.09 2.69 11.36 5.49 0.1 -5.88 9.21 -6.23 2.64 0.16 0.39 1.67 > 1322.091 > 322.5 > 2 5 10 $$$$