17577457 -OEChem-04252422523D 42 45 0 0 0 0 0 0 0999 V2000 -7.6883 -0.0756 -0.2591 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -0.7939 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 1.9997 -0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 0.6798 0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5955 1.8850 0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -1.5482 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -3.6992 -0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2703 -3.3043 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 0.4766 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -0.2565 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 1.7663 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -0.3125 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 -1.7775 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 0.4870 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 0.2595 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 2.9797 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -2.3263 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -0.5660 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 1.7065 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 -0.7054 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 1.4895 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 -0.0155 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 2.2919 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5583 -0.8953 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7924 1.2996 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -2.6210 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 1.4691 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 0.1071 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 2.7255 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 3.5321 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 2.9109 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 3.7155 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -1.4289 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 2.1964 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 -1.4950 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 2.4235 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 3.3443 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -4.3247 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -4.0729 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 -1.8209 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 2.0787 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -0.1924 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 42 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 26 3 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 28 2 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 25 41 1 0 0 0 0 M END > 17577457 > 0.6 > 1 2 > 37 1 -0.19 10 0.49 11 -0.04 13 0.06 14 0.1 16 0.14 17 0.27 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.09 23 -0.14 24 -0.15 25 -0.15 26 0.49 27 0.54 28 0.19 29 0.4 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.15 40 0.15 41 0.15 42 0.45 5 -0.5 6 -0.62 7 -0.9 8 -0.56 9 0.01 > 1.4 > 11 1 2 donor 1 3 acceptor 1 5 donor 1 7 cation 1 7 donor 1 8 acceptor 3 4 6 10 cation 5 4 5 9 10 11 rings 6 14 20 21 24 25 28 rings 6 15 18 19 22 23 27 rings 6 6 9 10 12 13 17 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 21 > 010C35F100000001 > 201.3871 > 55.925 > 10050765 1 18194120703077035849 10411042 1 17978228249896403330 10693767 8 18059853913739610534 10835480 77 18262511499726501085 10967382 1 18411420596916217114 1100329 8 18268993270336304040 11135609 187 18411699906618273705 11421498 54 16916796132472247275 11488393 25 17843699780368830271 11578080 2 16807555194487832461 11719270 70 18410848850326786090 11963148 33 18335695087633661515 12236239 1 17775569723880483849 12730499 353 18409452487644310730 12788726 201 17560808701358448825 12838862 33 18339625833344562784 13140716 1 18053102010380496360 13402501 40 18335702758518162937 14790565 3 18411423929131090889 15131766 46 16445332337558787588 15196674 1 18410575101848385296 15483637 11 18122343746798421891 15849732 13 18113901593245249908 15927050 60 17694781118201795476 16728300 4 17462254982469139450 17492 89 18124313796677894078 18608769 82 18262804090236783851 18681886 176 18336824294332466921 19591789 44 18267024053632364875 20028762 73 18201438034917919486 20554085 129 18059560435156936904 21033650 10 16154838899445217757 21236236 1 18268430307936103463 21267235 1 18341057337227238724 21279426 13 18411422808428878830 21344244 181 17632028480700709438 21521721 280 18342462581480336345 23559900 14 18121492462667660267 23569917 315 18341900670973044486 255183 451 17913215261127639630 27425 322 17241052140737335036 3004659 81 18260547810313071224 3178227 256 18338247058668884873 335352 9 18410858759639147518 338550 245 18263084477499656516 34934 24 18412260657558637854 350125 39 18337671923671626636 4073 2 18113905983218758531 4340502 62 18411136939568716574 484989 97 18338526347264680826 5104073 3 18261398785220986377 5486654 2 18412267267592388716 59755656 215 18409170978677295854 6138700 20 18410576154410615974 6669772 16 18202570579154915814 > 532.31 14.81 3.33 0.65 12.89 1.78 0 -3.91 -1.9 -2.94 0.13 0.18 -0.07 0.35 > 1195.747 > 281.3 > 2 5 10 $$$$