67245846 -OEChem-04262411393D 43 45 0 1 0 0 0 0 0999 V2000 -0.9924 -2.4721 -0.3227 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -0.1160 0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 1.4090 -0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -0.4451 0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -2.6487 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 1.3587 0.1743 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7275 -0.0469 0.0882 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4498 -0.7227 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 1.9408 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 1.8792 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 -0.5742 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -0.8588 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -1.4874 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.3077 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 -0.1347 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 -0.2988 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 1.1178 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 0.7894 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -1.6299 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 2.2061 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 2.0419 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 1.6886 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -0.2825 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -1.7833 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -0.6513 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6391 1.7267 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 3.0320 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 1.8332 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 1.5916 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 1.4847 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 2.9721 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 -0.3560 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8734 -0.1243 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 -1.6597 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -2.2281 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -1.1494 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 1.2610 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 0.6793 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 -1.5690 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -2.0092 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 -2.3518 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 3.1814 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 2.8894 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 67245846 > 0.8 > 1 586 594 523 584 447 520 85 471 49 602 499 26 225 564 112 104 315 498 161 325 435 276 625 562 114 200 695 311 152 421 657 517 77 628 36 683 43 411 54 8 456 10 227 419 127 407 71 151 500 373 403 147 162 178 340 249 66 91 703 434 57 100 280 607 240 307 55 136 558 708 261 46 24 169 587 206 137 65 457 345 281 53 271 667 20 509 41 221 467 318 90 284 159 312 451 622 417 174 290 107 226 18 658 549 465 423 544 198 185 369 211 474 25 139 699 413 210 5 29 478 578 272 714 243 109 177 229 122 231 599 133 47 32 44 33 158 480 377 573 326 463 101 121 88 212 3 39 428 534 63 256 42 4 132 15 21 237 102 149 38 264 75 17 508 128 80 9 236 7 196 58 23 78 267 28 2 50 19 60 317 > 24 1 0.18 12 0.46 13 0.34 14 0.32 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 0.14 2 -0.82 20 -0.15 21 -0.15 28 0.36 3 -0.9 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 5 -0.51 6 0.37 7 0.27 8 0.37 9 0.27 > 4.2 > 7 1 3 cation 1 3 donor 3 2 4 12 cation 3 4 5 13 cation 5 1 4 5 12 13 rings 6 15 16 17 18 20 21 rings 6 2 3 6 7 8 9 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0402171600000001 > 44.9807 > 35.748 > 10366900 7 17895202055953420465 10498660 4 18334010635602565148 10670039 82 18261680294262555668 10906281 52 18410581652839199467 12173636 292 18340199795113959878 12403259 118 18116979014696013625 12596602 18 15502949626615264204 12670546 177 18060421338948447598 12730499 353 18341059596190639186 12788726 201 17682677677123823002 13224815 77 18114177514676155037 13583140 156 13407664167888547215 1420 369 9943813287202213832 14528608 73 18410289216430735717 14787075 74 18410004460436803091 14790565 3 18413393120724167617 14840074 17 18041002860328111133 14931854 50 18342746229985168972 15575132 122 18260825986834124397 17134986 127 18410856530097628282 18186145 218 18341326695869170320 20645477 70 16343712053708386324 21250096 35 9007054660419484233 21524375 3 18334854987613647186 21652331 79 18260827102934673101 21857420 4 15474730776309418661 21864079 5 18410005511949364600 221357 26 18272374161396861308 23227448 37 18339922748095212814 23366157 5 18047752594644584075 23557571 272 18193564595207042094 23559900 14 18051680050257822515 2637199 183 18409174281580752482 3472631 163 18189056572042607340 34797466 226 18202005443278859373 350125 39 18262513698279998050 46194498 28 18201446861301806366 474 4 17821732766490037380 495365 180 17417523722598474882 4990 188 17918276419911862454 5104073 3 18260829246634856265 5281201 14 18201725007378246638 5312625 73 18341896316065077267 53794403 172 18046068421544893252 633830 44 18342735187322920959 6442390 28 18408042935381442178 7808743 9 18117280466067050316 8988823 20 12396303694083063863 > 416.1 11.62 2.71 1.13 6.01 0.21 -0.09 -4.11 -2.64 -0.81 -0.08 -0.86 -0.06 -0.01 > 862.737 > 239.5 > 2 5 10 $$$$