15945127 -OEChem-04262400333D 51 54 0 1 0 0 0 0 0999 V2000 4.9131 -0.2407 -1.3475 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 1.4350 0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0115 2.5909 -1.5666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 3.0925 1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 -0.2999 0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 2.1455 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -4.4294 0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 1.1319 0.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 2.7219 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 2.1012 -0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1842 2.2010 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 3.2610 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 3.1801 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 2.6854 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 1.0990 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 1.6513 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -0.0319 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -0.9366 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 1.2223 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 0.1709 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 1.2429 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 -2.1301 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 -0.2268 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6989 0.3043 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -2.7356 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 -3.5439 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -2.4825 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 -4.1159 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 -3.0545 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -3.8712 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -4.1379 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 1.3462 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 1.7813 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 2.6656 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 4.0727 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 3.6876 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 3.7358 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 3.9057 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 2.3586 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -0.2552 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3145 1.6576 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 -2.7528 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8260 -0.9551 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6617 -0.0107 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -3.7415 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 -1.8468 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -4.7511 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 -2.8218 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -3.0692 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -4.6615 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 -4.5241 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 19 2 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 15945127 > 1 > 1 105 159 57 206 100 191 56 225 153 188 147 204 74 73 189 25 151 82 166 211 67 149 81 229 93 136 69 138 115 101 122 49 76 64 134 109 145 210 89 129 85 215 190 55 167 152 2 45 50 209 110 121 46 233 156 79 124 112 197 143 201 135 66 98 130 6 200 205 13 65 10 214 114 175 220 160 33 12 155 223 21 43 14 202 35 224 7 31 26 219 17 84 228 178 128 198 5 127 213 41 139 8 199 75 181 18 227 97 32 34 24 99 226 195 144 90 161 185 158 232 63 221 30 208 187 53 148 196 218 52 111 37 142 171 38 80 103 96 207 94 4 140 194 173 87 150 78 131 9 177 154 184 107 126 59 77 20 106 102 169 203 86 186 95 120 108 36 58 15 230 192 19 119 104 23 125 72 141 168 61 16 123 163 22 29 40 137 92 54 70 216 27 146 48 157 174 62 176 165 39 193 47 180 182 44 88 42 170 172 116 28 164 132 3 117 217 91 133 222 83 212 11 162 51 231 118 60 71 113 179 183 68 > 41 1 -0.24 10 0.34 11 0.3 12 0.3 13 0.28 14 0.57 15 0.08 16 0.08 17 0.62 18 0.12 19 0.77 2 -0.36 20 -0.15 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.42 9 -0.73 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 5 1 8 17 18 19 rings 6 15 16 20 21 23 24 rings 6 2 3 10 13 15 16 rings 6 25 26 27 28 29 30 rings > 31 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 00F34DA700000001 > 81.0182 > 50.801 > 10074138 170 17763420249496013896 10316853 100 18338802315977091423 10864689 126 18339933593272932591 114674 6 18341325613521795520 12156800 1 17909513445335196938 12553582 1 17044022589974758512 13122387 1 18411979204156867043 13402501 40 18411143549581335683 13561361 72 18265614479720424403 1361 2 18409727379037562745 15110567 62 18339080384997471381 15721738 15 17613411386874082293 16114785 44 16621464217629190890 17138139 8 17844221120852427405 17627616 140 18335976480752350451 19930381 70 18266456495442655681 20764821 26 18338521940406805875 23516275 137 16987463999283257991 23559900 14 17831848058812280745 238 59 18194689163694914402 3298306 158 18410283697360973549 3882209 13 16964044140072745595 392239 28 18340211773883223691 463206 1 18342455967420415869 469060 322 17968082171153150655 484989 97 18338250318644254526 50150288 127 16843629075525301969 508706 21 18266176330120188507 5309563 4 18269835324634509557 86090 222 18412828009900750801 > 596.64 10.52 6.5 1.34 3.85 5.77 -0.04 -4.99 -2.92 -0.11 1.47 0.16 -0.27 1.54 > 1285.897 > 329.8 > 2 5 10 $$$$