16363 -OEChem-05042412193D 52 55 0 0 0 0 0 0 0999 V2000 6.1202 -3.8988 0.0320 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -1.7545 1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 2.2166 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 2.2644 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 -0.2125 0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -2.2964 0.6575 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 0.9523 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 0.6619 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 1.4494 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 1.8618 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 2.6227 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 3.3792 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -0.2999 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 2.9653 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -1.4541 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -1.5832 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 1.7814 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3884 0.6335 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 -1.9970 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6902 0.2366 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 1.3983 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1502 -1.0641 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -0.0157 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 -0.7530 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 -0.5329 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 -2.0765 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 -1.8564 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -2.6282 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 1.7587 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 0.4094 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -0.2088 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 0.6500 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 1.7587 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 1.5331 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 2.6941 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 3.4934 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 2.8959 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 4.2593 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 3.6762 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 2.7814 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 3.8263 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -3.2563 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.9114 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 2.0227 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 1.6363 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6707 -2.9961 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 0.9402 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1672 -1.3422 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -0.3432 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 0.0548 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -2.6768 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 -2.2867 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 21 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 6 16 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 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 M END > 16363 > 1 > 1 240 52 331 172 48 459 356 136 286 126 261 87 99 353 29 151 497 481 441 134 76 249 137 135 3 413 479 7 483 492 191 19 180 363 278 58 2 461 364 33 18 157 156 327 192 429 16 326 213 280 339 14 129 69 380 435 25 265 470 55 195 51 262 34 409 174 291 312 242 17 474 223 54 171 38 354 444 415 487 173 350 35 78 336 229 389 164 318 485 28 419 385 443 302 207 198 125 431 368 95 10 203 167 32 97 208 217 57 408 493 59 22 114 36 224 12 246 245 65 146 391 15 433 150 68 85 507 511 4 231 228 491 466 214 237 194 253 288 190 9 123 264 43 27 355 159 436 153 6 293 60 239 347 342 8 424 236 140 425 5 42 290 314 40 20 375 > 34 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.12 15 0.69 16 0.12 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.42 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 4 -0.81 42 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 6 -0.55 7 0.3 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 5 6 13 15 16 rings 6 13 16 18 19 20 22 rings 6 23 24 25 26 27 28 rings 6 4 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00003FEB00000001 > 71.0244 > 40.698 > 10254770 206 18264471932969495818 10622 236 18341333305924383984 10673678 19 7925638816451770157 117089 54 18055644919553489438 11796584 16 17968652855878324361 12124843 1 18114188514647200070 12166972 35 18259989266558083860 12760667 363 18343303652114778233 13533116 47 18342175617509138232 1361 87 17969241030565409746 13782708 43 18339073904466523437 13885169 86 8502368944919567446 13911852 28 18412825780812873372 14251764 75 8862649206138659414 14866123 147 18197222447212823977 14910302 57 18114452422727426980 14931854 50 18114754767714911686 15183329 4 18187079564078394057 15475509 8 17312817165713735893 155225 6 9367050182513958342 15803439 3 16813525839148997932 16067689 134 18047751495270197205 18393751 57 10231757803870318421 19304671 126 13118294633809970798 19958102 18 18186792596002074933 20028762 73 18271525304361641278 208703 8 18339638916026027582 21279426 13 18334568049723041149 21315764 119 17967531289936348781 21585483 132 17843946264658476583 21641784 216 14851868245633946997 21703447 108 18201152260790111904 2215653 11 18336824290327253605 23559900 14 18337385071665354513 2748736 6 8502367798337463518 3004659 81 18186799188734390128 345986 75 17704078408216602504 3472631 163 11241975871523792952 3729539 64 18409445912566293451 397830 11 10591759930974855245 404807 14 18190744124321399027 42767 28 18113059324594714826 437795 70 16733261266233717061 437815 12 18412261739869251925 46194498 28 17531806990727503692 5364581 5 10087638222031661247 5951187 136 10809348798423870322 6695519 79 17187307088168407697 6697151 62 18058710481987586285 7970288 3 18266741282203602954 > 542.27 19.61 3.95 1.22 3.07 0.16 -0.07 -16.45 6.07 -5.1 -0.68 -0.01 0.07 -0.15 > 1170.239 > 298.5 > 2 5 10 $$$$