29924578 -OEChem-04262417453D 45 46 0 1 0 0 0 0 0999 V2000 -2.6922 -0.5471 -1.9510 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 2.0834 0.1012 S 0 0 2 0 0 0 0 0 0 0 0 0 -1.3300 2.0414 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -1.8877 -2.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 0.4622 -2.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 3.0049 0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -1.6817 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 -2.7128 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 1.4577 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 0.0700 -1.8051 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 -1.9325 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 0.2074 -1.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -1.2707 0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 0.8486 -0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -0.6604 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 0.4120 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 0.1626 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 -1.1330 2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 -2.1363 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -0.5751 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 3.3107 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -0.0859 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 3.1088 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -1.5187 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 0.5355 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 -0.6444 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -3.5745 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 2.6556 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 1.0254 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 0.9597 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 -1.3512 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -3.1639 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 1.1085 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 3.8803 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 3.8757 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 2.5013 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 2.5760 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 4.0686 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -0.8694 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -4.4766 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4112 -3.8750 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 -3.1029 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 3.2822 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 3.2126 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 2.4418 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 12 33 1 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 22 2 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 29924578 > 1.2 > 1 51 91 49 44 18 6 81 106 22 97 59 27 3 43 104 73 121 54 34 21 83 36 45 90 42 7 79 71 98 63 53 25 61 60 52 105 110 100 64 89 101 14 62 94 38 47 74 96 35 20 32 9 50 23 67 65 68 28 17 116 119 72 93 77 85 117 99 24 78 15 70 76 112 10 39 31 102 30 86 118 26 12 66 40 41 46 109 58 108 11 56 95 29 114 115 113 107 8 69 57 4 37 80 19 16 2 82 84 87 48 5 92 33 13 75 103 111 55 120 88 > 33 1 1.45 10 -0.79 11 -0.62 12 -0.55 13 -0.62 14 -0.62 15 0.3 16 0.06 17 -0.15 18 -0.15 19 0.16 2 0.49 20 0.87 21 0.28 22 0.74 24 0.39 25 0.39 26 -0.15 27 0.28 28 0.28 29 0.42 3 -0.33 30 0.15 31 0.15 32 0.15 33 0.37 39 0.15 4 -0.65 5 -0.65 6 -0.5 7 -0.57 8 -0.36 9 -0.36 > 10 > 9 1 10 donor 1 11 acceptor 1 12 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 acceptor 6 11 15 16 17 18 19 rings 6 13 14 22 24 25 26 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 01C89CE200000001 > 56.5411 > 45.741 > 10906281 52 17915195533203790969 11370993 144 17969503710448324959 11552529 35 18334295400630388915 11595378 159 18201721743213748562 12107183 9 17831298298634834866 12596602 18 18270410497780109978 12892183 10 18260841396469854674 13583140 156 18334573525279004868 13726171 33 17916608478380365912 14787075 74 18265625453599170984 14950920 106 18260830354367581946 17780758 139 18117833305329899314 21864079 5 18343304725961766204 23559900 14 16806159948460813886 23598288 3 18272089361962203749 392239 28 18338242694707805456 5104073 3 17749380460729116648 9981440 41 17770777914920559417 > 517.94 11.01 3.82 2.13 9.97 0.98 -0.75 -0.18 1.69 1.33 2 -2.66 -0.55 -1.61 > 1053.775 > 301.7 > 2 5 10 $$$$