46499176 -OEChem-04262417563D 57 59 0 0 0 0 0 0 0999 V2000 4.7183 0.1119 0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 2.3907 -2.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -1.0484 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.4976 -1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 2.9651 -0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 -0.1704 -0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 4.3817 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 4.1269 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 3.2430 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 -3.4780 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -1.7164 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -4.2644 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 2.2049 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 3.2288 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -2.2041 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 1.0199 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 2.1848 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 -2.5027 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -3.7768 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -0.3587 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 1.1527 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 2.1766 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 1.1386 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -3.9782 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -5.6309 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 1.2163 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 0.2116 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 0.3693 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 -0.8735 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 -1.7021 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -0.9160 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 5.3047 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 4.5617 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7886 4.9834 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 4.0066 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 2.7608 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 2.2046 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2914 4.0308 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 -1.5937 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -2.1504 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 -4.3734 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -0.9482 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 0.3787 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 2.1707 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -4.1887 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 -4.8855 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -3.2413 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 -6.2765 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 -5.5815 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -6.1132 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 2.1979 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 1.2641 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2187 -1.1331 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -2.7293 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.5302 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -1.4419 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2541 -1.6507 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 31 1 0 0 0 0 2 17 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 36 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 14 22 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 26 2 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 46499176 > 1 > 1 205 86 126 121 179 94 169 171 162 207 144 200 141 199 181 203 11 208 111 73 201 177 198 132 96 143 197 176 173 175 140 110 59 54 159 63 78 7 102 145 188 120 52 210 30 154 95 109 28 62 35 25 160 192 190 122 128 85 117 119 168 184 70 71 138 80 158 148 32 186 125 65 75 174 64 163 202 101 104 206 112 129 33 150 183 15 49 180 74 165 51 153 123 57 135 116 47 100 170 46 21 89 194 108 107 146 139 84 69 88 157 185 137 6 131 60 196 118 127 77 97 189 98 37 14 209 83 204 79 76 178 142 56 58 166 4 134 113 114 115 44 39 10 195 38 172 8 68 191 161 40 53 48 124 5 61 67 99 164 187 82 9 167 147 156 81 45 27 103 92 12 136 152 34 130 149 41 66 50 151 105 106 3 155 55 93 31 193 87 91 2 29 23 24 72 16 26 22 20 18 17 90 182 43 36 13 19 133 42 > 44 1 -0.36 10 -0.14 11 0.09 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 0.08 24 0.14 25 0.14 26 -0.11 27 0.09 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 0.28 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.73 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 27 28 29 30 rings 6 10 11 12 15 18 19 rings 6 9 13 14 21 22 23 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 02C5856800000001 > 87.053 > 45.674 > 11115154 58 16187738907337018487 11513181 2 17696200574764705310 11756154 5 18334844001677570042 11763715 3 15719952406463359805 12788726 201 17401209972187488967 13692114 37 17763192732241330215 14114211 80 18197234730824161996 150020 26 18195503953397917456 15775530 1 18044643218905507725 15815584 197 18124860279969419430 16728300 4 17751892797611941554 17818456 19 17185599564164398871 20028762 73 18127406985175193639 20101258 96 17836944299412370971 20739085 24 18335143149965428197 22956985 138 18262799553670111779 23559900 14 18116719504577602711 392239 28 18412832404153305243 42626532 9 17402896618044865307 469060 322 16469253942938325889 79837 15 17764032763124110131 > 604.53 9.66 7.39 1.53 13.81 4.88 -0.23 0.18 4.57 -7.32 -0.93 -0.52 0.12 2.13 > 1294.359 > 333.9 > 2 5 10 $$$$