457676 -OEChem-04262413143D 49 50 0 1 0 0 0 0 0999 V2000 0.2905 0.4193 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -0.9320 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -2.8035 0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -2.2012 -0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 0.2992 -1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 2.6928 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 2.2884 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5533 -0.1847 -0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 3.4789 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -3.4480 -0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 0.9183 1.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -0.4298 1.2109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9606 -1.4967 0.9493 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0453 1.1555 -0.2614 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6441 -1.3122 -0.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1446 0.1254 -0.5664 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6079 -0.6227 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 0.3142 -0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4107 1.4780 0.3835 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7995 1.3577 -0.2441 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3746 -0.0454 -0.0506 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3582 -1.1112 -0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6090 2.5797 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -2.5199 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -0.5177 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 -1.4580 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 1.1044 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -1.5910 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 0.2905 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 1.6115 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 -0.6152 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -1.5907 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 0.3736 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 1.5346 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 1.6204 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -0.1784 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 -1.0473 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3999 2.7159 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0183 2.8343 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -2.9095 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 -2.6655 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -2.7419 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4227 -3.1037 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 -0.3733 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 2.6631 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 3.1736 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -0.0798 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 3.3774 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -3.2378 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 47 1 0 0 0 0 9 23 1 0 0 0 0 9 48 1 0 0 0 0 10 24 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 457676 > 0.8 > 2 105 31 92 94 33 52 22 69 41 65 50 99 47 100 114 76 9 8 30 90 108 93 57 88 58 15 23 98 81 79 14 78 85 56 110 96 25 101 10 118 117 95 103 28 12 72 87 11 16 75 115 20 39 7 109 27 21 63 5 55 74 26 46 91 48 4 38 54 19 51 97 71 106 112 37 68 83 113 64 24 84 3 89 29 44 17 1 40 77 67 60 86 102 82 59 104 66 45 49 107 36 35 80 119 116 70 61 18 62 34 111 42 73 32 6 13 43 53 > 33 1 -0.56 10 -0.68 11 -0.9 12 0.27 13 0.28 14 0.27 15 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 3 -0.68 30 0.36 4 -0.68 40 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 7.4 > 22 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 11 12 13 14 15 16 rings 6 2 18 19 20 21 22 rings > 24 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0006FBCC00000002 > 55.1592 > 111.742 > 13583140 156 18201437012588504452 13944108 23 16387320531028148861 14251757 17 18336549326299197002 15420108 30 15609066371382038280 17492 89 18412262826633582647 200 152 17845937428459563585 20645477 56 18260554394334282385 20645477 70 18202290220985499158 21709351 56 18409735079971700188 221357 26 18411698790184602645 221490 88 18410581703582274074 22393880 68 18342183245755820694 23557571 272 18042404801951096187 23559900 14 18411132575892701232 4028521 119 18040988545223075605 4214541 1 18410576154110176033 4280585 95 17766568945787370126 5104073 3 18411421713333596800 5283173 99 18337104562433669816 543358 83 18264211297051921610 9709674 26 18408889550560194451 > 430.23 11.44 3.48 1.01 3.72 0.1 -0.08 -0.61 -3.04 -0.08 -0.02 -0.9 -0.16 0.89 > 874.139 > 246.2 > 2 5 10 $$$$