15938962 -OEChem-05042417263D 79 83 0 1 0 0 0 0 0999 V2000 -3.6583 -1.1248 -2.6399 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 3.4441 -1.6396 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.7460 3.3946 0.3001 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.2703 2.2642 1.3356 P 0 0 2 0 0 0 0 0 0 0 0 0 3.1405 1.1757 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 0.5090 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 2.6073 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 2.9948 -0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 3.0373 -1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 5.0574 -1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 2.9147 -2.9999 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 2.5233 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 1.0231 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 2.6324 1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 4.8588 0.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2582 3.5268 1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 2.0725 2.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 -0.9876 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -3.1739 -0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -0.1883 -1.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 -2.0300 -2.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -4.3068 -2.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -2.6172 -0.7347 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5383 -2.8736 2.5086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 -0.7932 1.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -4.9187 1.8662 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 0.9970 -0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0953 2.4282 0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2488 0.2673 0.7329 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5839 2.5108 0.5440 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8514 2.9576 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -1.1443 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -2.2343 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -2.5067 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -2.9416 -1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -0.7292 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 -1.9975 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -1.1277 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 -0.2509 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -3.5768 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5848 1.1287 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.2737 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 -2.3286 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -2.8644 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -3.5090 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -1.4925 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -1.5359 2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -0.7982 3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 0.9166 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 3.1669 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 0.0261 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 3.1543 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 3.9583 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0301 2.2695 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 -0.4252 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 3.5182 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -2.3954 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -0.0286 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -4.5982 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -4.9893 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 5.5575 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6469 -0.7463 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3241 -0.1435 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -4.2811 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 -4.1658 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 1.6451 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5011 1.7279 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -2.6750 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -3.3710 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -2.1546 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 -1.7139 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 3.0324 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 -0.8434 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 4.3965 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -5.3638 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -5.3625 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 0.2690 2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 -1.2006 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -0.9068 4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 1 42 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 27 1 0 0 0 0 6 55 1 0 0 0 0 7 28 1 0 0 0 0 7 56 1 0 0 0 0 8 31 1 0 0 0 0 10 61 1 0 0 0 0 13 41 1 0 0 0 0 14 72 1 0 0 0 0 16 74 1 0 0 0 0 18 29 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 33 2 0 0 0 0 19 34 1 0 0 0 0 20 32 2 0 0 0 0 20 36 1 0 0 0 0 21 35 1 0 0 0 0 21 36 2 0 0 0 0 22 35 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 37 1 0 0 0 0 23 40 1 0 0 0 0 23 42 2 0 0 0 0 24 45 2 0 0 0 0 24 47 1 0 0 0 0 25 46 1 0 0 0 0 25 47 2 0 0 0 0 26 45 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 36 58 1 0 0 0 0 37 38 2 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 40 44 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 73 1 0 0 0 0 47 48 1 0 0 0 0 48 77 1 0 0 0 0 48 78 1 0 0 0 0 48 79 1 0 0 0 0 M CHG 1 23 1 M END > 15938962 > 2.2 > 1 91 146 127 122 24 95 11 126 143 23 148 3 42 154 83 140 32 116 19 30 151 81 102 121 34 139 8 5 152 98 58 108 57 100 97 60 84 109 12 142 160 144 89 117 73 2 138 36 119 155 25 54 111 93 79 6 135 87 68 131 44 4 113 53 150 134 16 128 123 10 13 55 78 101 27 106 137 15 26 103 124 145 92 96 133 9 66 159 56 147 20 63 86 7 75 94 67 158 149 125 46 110 130 38 80 153 49 115 156 50 107 104 40 65 37 29 161 141 82 129 112 22 33 39 99 28 48 88 59 62 76 47 64 51 120 105 70 71 136 43 77 52 31 72 90 17 61 85 74 157 35 18 14 41 45 21 132 114 118 69 > 61 1 -0.08 10 -0.77 11 -0.7 12 -0.54 13 -0.55 14 -0.77 15 -0.7 16 -0.77 17 -0.7 18 0.05 19 -0.57 2 1.51 20 -0.57 21 -0.62 22 -0.9 23 -0.18 24 -0.62 25 -0.62 26 -0.9 27 0.28 28 0.28 29 0.54 3 1.51 30 0.28 31 0.28 32 0.11 33 0.04 34 0.23 35 0.41 36 0.47 37 0.15 38 -0.14 39 0.18 4 1.51 40 0.66 41 0.28 42 0.22 43 0.18 44 -0.14 45 0.41 46 0.16 47 0.48 48 0.14 5 -0.56 55 0.4 56 0.4 57 0.15 58 0.15 59 0.4 6 -0.68 60 0.4 61 0.5 68 0.15 7 -0.68 72 0.5 73 0.15 74 0.5 75 0.4 76 0.4 8 -0.55 9 -0.54 > 15 > 24 1 10 acceptor 1 11 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 22 cation 1 22 donor 1 26 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 3 18 19 33 cation 3 18 20 32 cation 3 20 21 36 cation 3 24 25 47 cation 3 24 26 45 cation 5 1 23 37 38 42 rings 5 18 19 32 33 34 rings 5 5 27 28 29 30 rings 6 20 21 32 34 35 36 rings 6 24 25 44 45 46 47 rings > 48 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 00F3359200000001 > 47.5576 > 122.595 > 10032420 55 17060052683413465746 11513181 2 18201160940765074517 140371 6 18264213693142311268 14040221 10 17900518117997965386 14918310 93 17976547105233543501 15001296 14 18195810666066773201 150020 26 17469601171002630924 15297060 5 17988928847375695225 15406563 42 18130510824611014612 15975801 100 17684660822331933790 16112460 7 18411136896455493525 161222 10 18336276681991888125 17977149 70 17766284171831949399 20764821 26 18262249853801159020 3493558 16 18343588438389597587 50080093 196 18412257346386694791 50677037 204 18411696599646404281 > 882.09 11.64 6.94 2.74 0.02 2.68 0.08 4.36 0.72 -0.99 -0.03 -0.66 -1.01 -0.85 > 1830.488 > 507.6 > 2 5 10 $$$$