29924574 -OEChem-05042411253D 44 45 0 1 0 0 0 0 0999 V2000 2.1419 -1.0529 -1.5593 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 1.9765 -0.1917 S 0 0 1 0 0 0 0 0 0 0 0 0 0.8249 1.6489 1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -0.0848 -2.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -2.4396 -1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 3.3321 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 1.3874 -2.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -0.4205 1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -2.4436 0.8554 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0485 -1.4166 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -0.9990 -0.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 -1.6047 0.6186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -0.0980 -0.9088 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -1.0181 0.8992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 -0.4823 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 0.7678 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 1.0795 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 0.1445 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -1.0779 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 2.4104 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -1.6686 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 -0.8705 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 1.9929 2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 0.5889 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 -0.3031 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 0.5248 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 1.4146 -3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 -1.2880 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 2.0410 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 0.3649 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -1.8419 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 3.4791 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 2.2433 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -2.1605 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 0.9135 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 2.2318 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 2.5069 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 1.0876 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 2.0852 -3.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.4208 -3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 1.8086 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5152 -1.2732 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -0.9399 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2960 -2.3181 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 2 16 1 0 0 0 0 3 20 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 21 2 3 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 22 1 0 0 0 0 13 24 2 0 0 0 0 14 22 2 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 1 9 -1 M END > 29924574 > 1 > 2 129 112 71 83 79 36 58 124 87 140 14 120 45 55 137 108 105 37 99 41 121 97 109 85 118 26 42 100 84 1 89 74 39 114 50 125 133 19 59 31 63 86 107 34 92 62 143 52 69 54 119 21 64 17 40 117 141 104 76 88 56 93 29 122 44 101 9 139 126 61 53 70 94 22 11 80 95 103 43 81 78 30 20 72 49 47 91 102 68 130 35 60 144 32 98 6 4 116 82 16 51 106 57 77 127 10 90 33 5 132 46 23 138 136 134 25 110 38 7 75 8 24 66 145 12 67 111 65 13 115 73 131 135 48 113 96 18 28 27 15 123 142 128 3 > 32 1 1.5 10 -0.62 11 -0.64 12 -0.55 13 -0.62 14 -0.62 15 0.3 16 0.06 17 -0.15 18 -0.15 19 0.16 2 0.49 20 0.28 21 0.36 22 0.72 24 0.39 25 0.39 26 -0.15 27 0.28 28 0.28 29 0.15 3 -0.33 30 0.15 31 0.15 34 0.4 38 0.15 4 -0.65 5 -0.65 6 -0.5 7 -0.36 8 -0.36 9 -0.86 > 9 > 9 1 10 acceptor 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 8 acceptor 4 12 13 14 22 cation 6 10 15 16 17 18 19 rings 6 13 14 22 24 25 26 rings > 28 > 1 > 0 > 0 > 1 > 0 > 1 > 3 > 01C89CDE00000002 > 69.9872 > 45.734 > 12166972 35 17968105200641027726 12422481 6 16986621688247136065 12553582 1 17846221089380079248 12596602 18 15791447145374107076 12633257 1 18339639061210370419 12788726 201 17988095455731854208 13140716 1 18057878246316259786 13583140 156 18114727274911935719 13782708 43 18259989310062157971 14251757 17 18263067847449771545 14840074 17 17275101751631860816 17349148 13 18201712951431511512 17357779 13 18130222654059565252 18785283 64 18265903647147241873 20511986 3 16271630214073735299 21033648 29 18189030076141386032 238 59 17838014390656906773 3472631 163 14548738417452418403 3524813 1 18333726923106058237 445580 8 17203612613679596965 469060 322 17822873978203515489 508706 21 17532640257516495879 7495541 125 18041286551275636155 > 517.94 10.29 2.64 2.5 5.07 1 1.26 -2.13 -5.09 -1.56 -0.29 1.48 0.39 1.69 > 1060.534 > 300.4 > 2 5 10 $$$$