6857546 -OEChem-06191300433D 62 64 0 1 0 0 0 0 0999 V2000 -2.5852 -2.0381 -1.3482 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.4286 -3.8222 -0.4408 P 0 0 2 0 0 0 0 0 0 0 0 0 3.1513 -1.6333 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 1.5462 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 -1.4682 3.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 -0.4243 -1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 1.6396 2.6727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 3.5203 0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 1.2145 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -3.3935 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 4.2426 1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -2.4014 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 -2.4682 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 2.1694 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -4.3073 0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -2.6781 -2.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -4.8038 -1.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 2.6873 -3.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 0.5470 -0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 2.4158 -1.7277 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -1.2277 2.8244 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4607 -2.2217 1.6779 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6727 0.1037 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -0.2526 0.8404 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2184 1.3224 1.9263 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4603 2.6066 1.5738 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5732 0.5124 0.6774 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2637 2.2726 0.6699 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3159 0.2984 -0.1688 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0172 -2.4693 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 3.5206 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 0.1261 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 1.7365 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 0.7785 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 2.0413 -2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 0.3078 -2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -1.2723 3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -3.1742 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 0.8767 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 0.4729 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -0.1564 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 0.7013 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 3.1063 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -0.4265 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 1.6508 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -0.2861 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -2.9005 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -1.5486 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 4.1614 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 3.2441 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 -2.3507 3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 2.1382 3.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 3.6714 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -0.7914 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 1.4043 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 3.2755 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 5.0257 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 1.0447 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -0.6443 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 0.1576 -3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -3.4157 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -3.6765 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 16 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 27 1 0 0 0 0 9 55 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 57 1 0 0 0 0 13 61 1 0 0 0 0 14 33 2 0 0 0 0 15 62 1 0 0 0 0 18 35 2 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 33 1 0 0 0 0 20 35 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 30 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 6857546 > 1.4 > 3 125 89 59 77 93 120 52 82 107 85 56 145 80 113 71 132 151 50 141 87 91 83 133 8 128 41 20 126 119 147 100 9 134 6 112 109 28 34 81 101 54 53 12 30 65 44 102 143 70 27 23 48 62 97 152 14 95 45 2 139 24 4 123 153 36 64 69 1 90 122 74 105 136 31 106 72 75 138 32 103 47 137 13 149 37 88 60 21 33 67 29 94 39 135 49 15 142 115 57 131 146 144 140 108 43 84 51 11 63 46 104 58 68 96 117 98 78 79 25 127 76 129 38 42 66 150 26 114 118 16 92 148 130 61 86 116 99 18 22 17 35 110 124 111 55 73 40 19 121 7 5 10 > 44 1 1.51 10 -0.55 11 -0.68 12 -0.54 13 -0.77 14 -0.57 15 -0.77 16 -0.7 17 -0.7 18 -0.57 19 -0.47 2 1.51 20 -0.49 21 0.28 22 0.28 24 0.58 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 -0.04 33 0.69 34 -0.12 35 0.62 36 0.14 4 -0.56 5 -0.68 51 0.4 52 0.4 53 0.4 54 0.15 55 0.4 56 0.37 57 0.4 6 -0.55 61 0.5 62 0.5 7 -0.68 8 -0.68 9 -0.68 > 11.2 > 22 1 11 acceptor 1 11 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 20 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 21 22 23 24 rings 6 19 20 32 33 34 35 rings 6 4 25 26 27 28 29 rings > 36 > 7 > 1 > 0 > 0 > 0 > 1 > 3 > 0068A34A00000003 > 47.8479 > 111.722 > 11007060 377 17534059950957890412 11513181 2 17554601795311401047 11578080 2 17108700717223032333 12422481 6 17259873258364633746 12539773 59 18334568092388059247 12788726 201 18198625630360991015 13009979 54 18047162388971075626 13615921 28 17765420333406585740 150020 26 17263861186858117883 15264996 19 17033926251807870803 15274700 34 18043244649074545897 15297060 5 18201730539206693842 15420108 30 18262510395814326176 161222 10 18268158732484476732 17974551 9 16472327086749200152 19319366 153 17752776993401443195 23559900 14 17474134015711582073 3493558 16 16687083719583128321 35225 105 17917981763643311271 392239 28 17763169642174880936 469060 322 17608332845169703658 50150288 127 16316474010688285597 513202 73 9673710641211256015 6287921 2 18051704243544668387 > 644.69 7.36 5.81 3.26 1.11 3.17 -0.32 -2.91 3.06 1.72 -0.64 -1.58 -0.43 -4.61 > 1314.54 > 374 > 2 5 10 $$$$