60157289 -OEChem-05112403213D 77 81 0 1 0 0 0 0 0999 V2000 -6.6308 -1.3452 -3.3084 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7154 -2.0976 -2.6065 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5577 -2.9160 -1.8067 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 -1.2442 0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -2.3849 2.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 2.3841 0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 -1.9329 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 3.9911 -0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 1.6688 2.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 1.3322 -0.2081 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -0.5185 2.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -0.2936 1.3992 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0693 -1.3132 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -0.4094 -0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8104 -0.5800 1.8621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5805 0.4574 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 0.5002 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 -2.2037 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -2.3317 -1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 0.9502 2.0297 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4648 0.4121 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1937 -3.3035 -2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 -3.3777 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.6254 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -1.6203 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -1.4667 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 -0.1204 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 1.9951 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 0.4691 2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 3.3178 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -3.6744 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 4.0287 -2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -0.2413 2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 5.2147 -1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 5.1442 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3265 0.0244 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 -0.9501 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 1.2461 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9653 -0.7032 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6015 1.4932 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6026 0.5186 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9659 -1.7448 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 -0.7066 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 0.2751 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 0.3666 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 1.3375 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.1352 3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 -2.6608 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2153 -1.6548 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -1.8946 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 -2.8191 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 1.7359 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 0.9875 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8226 -3.0515 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5495 -4.2600 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -4.3773 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -3.1451 -3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -2.5341 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -1.1818 3.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 -1.3687 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -0.8285 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 -0.6828 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 2.1897 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 1.3342 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -4.1821 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 -4.2683 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -3.5697 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 -1.4847 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 3.7305 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 -1.1137 2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 0.6075 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 6.0200 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 5.7974 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 -1.9057 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 2.0152 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0972 2.4446 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1051 0.7310 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 29 2 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 11 68 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 14 21 1 0 0 0 0 14 44 1 0 0 0 0 15 26 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 30 32 2 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 60157289 > 1.4 > 34 108 36 129 67 41 91 124 52 170 2 37 26 155 111 131 42 88 115 168 113 157 97 152 50 100 78 77 74 59 165 60 127 134 132 94 92 95 81 130 114 43 128 20 3 148 147 53 167 38 133 64 9 161 5 156 121 142 23 68 138 158 117 4 145 144 150 30 164 12 49 65 61 86 82 66 126 137 169 125 19 109 139 79 153 16 87 89 29 136 84 166 40 75 112 151 72 98 163 7 21 106 101 160 24 69 62 6 11 93 63 31 47 55 28 162 54 90 140 25 85 70 96 51 116 71 135 122 103 119 57 39 1 10 105 159 32 118 104 99 141 58 45 83 120 154 15 143 48 102 73 107 18 33 44 8 14 35 110 17 149 56 123 146 27 80 22 46 13 76 > 44 1 -0.34 10 -0.47 11 -0.73 12 0.2 14 0.42 15 0.28 17 -0.03 2 -0.34 20 0.06 21 -0.29 24 0.57 25 0.66 27 0.06 28 0.48 29 0.57 3 -0.34 30 -0.04 31 0.28 32 -0.15 33 0.44 34 -0.15 35 -0.01 36 -0.14 37 -0.15 38 -0.15 39 -0.14 4 -0.56 40 -0.15 41 -0.15 42 1.16 5 -0.43 53 0.15 6 -0.57 68 0.37 69 0.15 7 -0.57 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.28 9 -0.57 > 13.2 > 11 1 11 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 13 18 19 22 23 rings 5 8 30 32 34 35 rings 6 10 12 16 17 20 24 rings 6 36 37 38 39 40 41 rings 6 4 12 14 15 17 21 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395ED6900000022 > 95.129 > 55.851 > 10556698 54 17386826388611784693 11062273 29 18041289858590832884 11135609 99 17060054796700574430 11227688 84 18046068155672970142 11331351 85 18127422163315577416 11763715 3 17632030679555056008 12422481 6 13542459822082056980 13636023 20 18335700490828646128 13782708 43 16271929272525743170 14068700 675 18200036136059425392 14347329 18 14779552305028745689 15183329 4 17894916187916366561 15406563 228 18188753055436651907 15530120 55 18196645410314941285 19303781 99 18342468018919891359 20775438 99 18267590285320589150 21223535 225 17822838790017020829 22121540 332 16733532935915764892 24204213 148 17486754544464868780 24771293 8 18339373994027453264 24983565 74 16980136618069768118 376196 1 17612608017599882784 392239 28 11887659703016874147 4353968 344 17829345584124830798 5081480 168 17821732749600617901 508180 173 17968955088400977657 6086070 43 17967820461246566666 > 797.34 16.98 5.43 3.56 26.82 7.53 0.28 -11.39 12.65 -8.3 3.65 0.91 -2.33 -1.76 > 1725.273 > 438.7 > 2 5 10 $$$$