53316267 -OEChem-04242403133D 65 68 0 1 0 0 0 0 0999 V2000 2.2175 -1.3105 -3.8050 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 2.6090 -2.3666 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 2.0051 -0.2886 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 4.0480 -0.7711 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 -2.5924 -1.7719 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 -1.3186 -1.2898 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -3.4498 -0.9012 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 1.8029 0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 0.2821 2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 1.1627 1.4129 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -1.1780 1.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -0.5202 1.4994 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -0.8542 0.9994 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4585 1.5167 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 0.5718 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -0.2039 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 2.1935 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 -1.2455 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 2.1010 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 2.9358 1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 -1.8682 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8475 0.8485 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -1.0951 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -1.7550 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -1.9133 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 2.4567 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 1.6594 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 2.3709 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 -2.1537 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -1.4542 -2.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -2.1143 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.5733 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -1.7102 2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 1.9294 -2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -1.9637 -2.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 -2.1909 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 2.7507 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 -2.3739 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 -1.7477 3.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 -1.9879 1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 2.1836 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 -1.5097 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 3.2156 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 2.0877 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 0.1907 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 3.2443 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 3.0601 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 3.6243 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -2.3748 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 -2.4318 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -0.7169 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 -1.8828 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 2.8013 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 1.4266 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 -2.5120 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 1.2397 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 -1.5214 3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 1.8568 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -2.2435 -3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 -2.3758 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 -1.5894 4.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3795 -2.0165 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8368 2.5987 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 1.3240 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 2.9539 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 38 1 0 0 0 0 8 22 1 0 0 0 0 8 41 1 0 0 0 0 9 22 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 30 1 0 0 0 0 23 51 1 0 0 0 0 24 31 2 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 33 2 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 54 1 0 0 0 0 28 34 2 0 0 0 0 28 37 1 0 0 0 0 29 36 2 0 0 0 0 29 38 1 0 0 0 0 30 35 2 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 39 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 40 1 0 0 0 0 36 60 1 0 0 0 0 39 40 2 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > 53316267 > 1.6 > 4 18 36 57 72 104 118 129 80 1 126 13 87 123 86 90 27 96 74 63 102 77 61 122 89 88 79 50 85 73 76 11 101 112 43 91 132 109 82 107 105 40 22 14 125 78 131 32 106 121 117 35 34 115 55 58 19 29 108 60 15 111 23 95 120 75 8 6 33 116 37 127 67 28 124 92 64 44 130 99 68 70 51 65 110 59 94 39 128 3 38 100 25 53 84 26 114 16 71 30 45 119 31 93 47 49 2 97 12 24 133 52 62 9 98 69 66 10 48 54 5 103 113 81 21 56 20 42 17 46 83 7 41 > 54 1 -0.19 10 -0.52 11 -0.7 12 -0.82 13 0.53 14 -0.04 15 -0.12 16 0.55 17 0.51 18 -0.14 19 -0.14 2 -0.34 20 0.14 21 0.51 22 0.71 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.14 29 -0.14 3 -0.34 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 1.16 38 1.16 39 -0.15 4 -0.34 40 -0.15 41 0.28 45 0.4 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.43 9 -0.57 > 10.4 > 7 1 12 donor 1 9 acceptor 4 10 11 12 16 cation 6 10 11 13 14 15 16 rings 6 18 23 24 30 31 35 rings 6 19 26 27 28 32 34 rings 6 25 29 33 36 39 40 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AAB00000004 > 108.753 > 35.522 > 10369192 42 18056772146731540712 11578080 2 18411707569340595836 12156800 1 18041575662793831015 12166972 35 15430587476678180170 12633046 712 17911826590636112846 12788726 201 17313685826743158603 13135754 10 18114189627290830545 13583140 156 15913331337659914059 14020679 6 17412487748421008057 14840074 17 18051417558893686888 15297060 5 17898312509966314447 15484559 13 17472687036396379253 15968369 153 18335704983648832509 1813 80 18190193445200630907 20764821 26 18059284375506693406 22182313 1 18413390929995051592 244849 19 18272090461621628328 25223398 141 18187376393642484518 27425 322 18192128426609886972 3052486 1 17748824107576449609 9658208 31 18116431436446706513 > 766.16 12.62 4.34 3.39 5.27 1.94 -1.33 -1.32 1.31 -4.72 -1.12 0.91 -0.93 6.17 > 1669.381 > 416.9 > 2 5 10 $$$$