18932723 -OEChem-05062413323D 39 42 0 0 0 0 0 0 0999 V2000 -3.2765 2.5454 -0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 -0.0212 0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -2.2492 0.7165 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -2.7875 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 1.9480 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 0.6866 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 1.5852 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.7671 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 0.0032 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -0.9569 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 0.7599 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 -0.6924 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -0.5055 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 -0.6810 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 0.0371 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -1.4882 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 0.8502 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -1.0747 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 1.2353 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -3.0975 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 0.2715 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 2.8647 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 2.4548 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 2.6453 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.0110 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 0.9673 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 1.0054 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 2.5073 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -1.2656 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 1.3305 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.2370 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 0.0430 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 1.6215 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 -1.8104 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -4.1458 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 0.4938 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 3.9492 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 2.6174 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 2.4030 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 18932723 > 0.6 > 1 6 7 5 8 2 4 3 > 28 1 -0.36 10 0.41 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 0.31 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.47 21 -0.15 22 0.28 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 6 0.37 7 0.14 8 -0.14 9 0.1 > 2.8 > 7 1 1 acceptor 3 2 3 10 cation 3 3 4 20 cation 6 13 16 17 18 19 21 rings 6 2 5 6 7 8 9 rings 6 3 4 10 13 16 20 rings 6 8 9 11 12 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0120E3F300000001 > 91.2078 > 35.718 > 10165383 225 18264785267823073357 10498660 4 18334851672046737117 10646746 165 18408879659487596104 10670039 82 18113901524383354996 11582403 64 16766419324217550338 11640471 11 17022899090288225526 11725454 13 17414114140860949016 12173636 292 18335132090508595527 12236239 1 16878217662414310766 12363563 72 17202506441200655790 12390115 104 18339934701865234985 12623949 98 16911461550925758407 12788726 201 16953112090688513898 13134695 92 16630528453512006720 13140716 1 17828199123744428667 13878862 14 17252563709753771789 13911987 19 17273431680154637764 13965767 371 17533480266835742349 14251757 17 18202567263144250248 14341114 328 15792027653106939765 14739800 52 17899687149496153328 15961568 22 17831010595903648044 16752209 62 18260260893401702455 18186145 218 18272938214813694240 19049666 15 18272656770176269058 200 152 16271939211438437202 20600515 1 17248901673821433355 20626108 58 13542166282594959345 20645477 70 17132120177703750052 20693207 138 18059026106200898292 21033650 10 18115326547946688972 21452121 199 10591174969034161283 22122407 14 15285352908344996789 221357 26 17917711288558270337 22182313 1 17987797557084461664 23114952 82 17985837149142493464 23366157 5 17680135280059987579 23526113 38 18060146444241461738 23557571 272 18122063366757907098 23559900 14 18343589525849903246 238 59 17346306129052034236 3323516 105 17988927794391178374 445580 8 17241050903074825437 46194498 28 18059574770819189396 5161694 15 18202568379920162692 5252454 2 18192710047466359021 5281201 14 18131635616184244388 5283173 99 18411423921311042764 5895379 119 18187653552245674188 6049 1 18129108990060874890 633830 44 18130212779967194621 7399639 24 17268054071149847922 77492 1 16805873117327003922 7808743 9 18259988179752457877 81228 2 18049164668195608939 84936 182 18123743150269412697 9709674 26 18129659849591706366 9925002 15 14526482519447189648 > 431.94 8.67 2.88 1.64 0.02 0.5 0.02 -4.26 4.22 -3.2 -0.48 1.86 -0.42 2.23 > 959.237 > 227.6 > 2 5 10 $$$$