452967 -OEChem-04252406253D 53 56 0 1 0 0 0 0 0999 V2000 -4.1619 0.1260 -1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 1.6326 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -0.3543 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.7747 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8233 -0.6322 0.7109 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6702 -0.7842 0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4957 0.4641 0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1086 0.8976 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.9303 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.0856 -0.8409 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7739 -1.8014 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 1.7787 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 0.9084 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 0.3770 0.4338 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3141 -2.0499 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -1.5167 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 0.2802 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -0.9715 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -0.9396 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -2.1807 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.5392 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.4800 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 0.1274 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7148 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 0.4686 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 0.6645 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 1.9181 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 2.0100 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 2.8849 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -2.0265 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -2.7311 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.8353 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 2.6469 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.9634 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 0.4106 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -2.9643 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -2.0317 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -1.7034 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -2.2367 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -1.2899 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -1.7560 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -0.0621 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -0.8846 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -1.0725 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -2.4124 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -3.0427 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 1.5851 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 1.4070 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 2.5199 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 1.0345 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -0.3184 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4601 0.4426 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 1.7175 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 23 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 452967 > 0.6 > 1 2 > 13 1 -0.68 10 0.42 13 0.14 14 0.06 17 -0.28 2 -0.65 22 0.66 23 -0.3 3 -0.57 50 0.4 51 0.15 52 0.15 53 0.5 > 3 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 22 anion 6 4 5 6 7 9 12 rings 6 6 7 14 15 19 20 rings 8 4 5 8 10 11 13 16 17 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0006E96700000001 > 95.7187 > 40.681 > 10062212 137 18060128860761162639 10498660 4 18262238927641774012 10863032 1 18411694417612697699 11132069 177 18410567422494345888 11796584 16 14979965756521128764 12236239 1 17846494838506650729 12403814 3 17822008727192996165 12553582 1 18342175548784178865 12788726 201 17917159286397521977 128620 24 18408603660383113385 13140716 1 18194962070043162201 13221675 6 18273219690133354569 13224815 77 18413106186268685898 13296908 3 14620788297549779627 13583140 156 15864335974291983219 14289901 80 17313104146336840011 14790565 3 18270402660213880977 15375462 189 18411698773041624579 16752209 62 18269549447110436385 16945 1 18408038528528465424 17349148 13 18342167839180667506 18186145 218 18409450305985384716 19862831 5 18413394245546266982 200 152 18341879767439943835 20691752 17 18262223529856794897 21033648 29 17749379352327140141 21267235 1 18340211799405140466 22854114 111 18333169457683546410 2334 1 17906732853458663121 23402539 116 18129932395526535619 23557571 272 16988274279666367962 23559900 14 17532082809247752210 2748010 2 18050283974884202649 296302 2 18409161142837846675 312423 11 18193566574970382794 34934 24 18271801358445337928 4340502 62 17458355134862786483 474 4 18113341933363130498 5104073 3 18412537743147390259 5281201 14 17385723552019463343 537710 114 18410014325290879761 633830 44 18272094919570886588 > 455.72 8.28 2.03 1.49 2.68 0.27 -0.51 -0.51 -0.47 -1.01 0.36 -0.13 -0.07 -0.59 > 985.776 > 248.3 > 2 5 10 $$$$