45628351 -OEChem-03292401263D 58 60 0 1 0 0 0 0 0999 V2000 -2.3450 -1.9560 -1.0932 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -0.0672 2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 1.8120 1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -1.7043 -0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -3.3884 -1.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -2.6881 0.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 2.3885 -2.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 1.3999 1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -1.6410 0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 0.6004 -0.8927 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8746 0.1511 -1.0717 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7816 0.5824 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 -1.0940 -1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 0.9608 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -0.0379 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -0.9493 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3244 -0.1188 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -0.1747 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -1.1803 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 0.6277 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 -2.6859 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -2.8951 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 0.6243 3.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -0.3105 4.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -0.4030 -0.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0779 -1.7205 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -0.6132 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 1.4303 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 2.3952 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 3.3464 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 3.9635 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 3.3456 -2.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5027 0.9796 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4418 1.4365 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1291 -0.2393 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -1.2358 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 -1.9907 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 1.0495 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 1.9424 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 0.7760 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3913 -0.4050 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7576 -0.9267 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 -1.1581 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 -3.7186 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -3.1499 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.9489 4.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 1.5007 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -0.0515 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 0.1879 4.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -0.6612 3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -1.1989 4.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 -1.3404 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 0.3258 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9908 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 0.6589 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 3.5691 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 4.7584 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 3.4646 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 20 2 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 21 2 0 0 0 0 6 26 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 25 1 0 0 0 0 10 28 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 45628351 > 1.2 > 1 61 134 46 94 5 26 101 83 86 76 37 36 78 106 80 95 128 48 4 107 70 129 69 60 136 100 112 22 118 27 31 123 21 96 108 121 29 32 130 49 16 104 41 30 51 109 6 88 105 38 120 119 114 63 135 93 125 42 122 111 72 127 97 59 11 66 81 10 3 132 126 99 117 110 7 74 79 65 85 35 89 12 87 53 58 113 103 33 57 90 14 131 39 77 50 98 8 67 56 15 24 62 44 19 18 64 20 54 23 47 71 116 68 52 133 124 9 13 91 115 2 73 55 45 43 40 102 17 84 34 75 28 25 92 82 > 32 1 -0.08 10 -0.73 13 0.18 14 0.18 15 -0.18 16 -0.14 18 -0.09 19 0.1 2 -0.43 20 0.81 21 0.57 22 0.34 23 0.28 25 0.36 26 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 43 0.37 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 12.8 > 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 15 16 18 19 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings > 32 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 02B83BBF00000001 > 51.4473 > 50.805 > 11513181 2 17200532722638287511 11828532 37 17059488677367244039 12156800 1 17467311601747555528 12166972 35 18272654549408911133 13617811 41 18200295741822332769 14017578 113 16231082266169202173 14068700 675 17703512104178163016 14931854 50 17917439756604631044 15420108 30 17481447987875008425 18336668 15 18201153248199150482 21033648 29 15864359094143187404 21298829 104 18413393137392522164 21315764 21 18189905385997175525 23559900 14 18341321271879655643 3004659 81 18060419114165827014 340366 18 18336266854826757044 4409770 3 15603171880650219254 463206 1 18271531982602509545 474 4 18408325514169931895 484989 97 18129664243708117711 9981440 41 17398677190849769264 > 611.35 12.29 3.99 2.7 12.48 1.88 -3.29 -2.26 6.14 -4.22 2.41 -0.67 0.82 -1.24 > 1274.101 > 348.4 > 2 5 10 $$$$