22692658 -OEChem-04262411023D 48 51 0 0 0 0 0 0 0999 V2000 -1.6013 4.7438 0.1076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 -3.0011 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6245 -1.4182 -0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 0.2818 0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 -1.0279 0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 2.3662 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 2.5144 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 0.4183 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -0.0717 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2998 -0.8040 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -1.2852 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 1.0257 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 -0.6019 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 0.3608 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 1.1727 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 0.1645 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -0.9416 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -1.0410 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 0.5434 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 -1.6432 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 0.5912 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 -0.5149 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 3.0381 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3887 -0.8499 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 0.2516 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 -3.7382 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7416 -0.5336 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 1.3312 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 0.5101 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -0.3188 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 0.8010 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 -1.6902 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -0.6633 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 -1.5293 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -2.1660 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 0.4560 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -1.5497 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -1.6215 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 1.2050 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 1.1886 -2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 -0.7819 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9418 0.5833 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -3.5483 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -3.5658 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -4.8005 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 0.0669 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 0.0808 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6409 -1.1556 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 22692658 > 0.8 > 3 13 2 7 12 5 6 9 8 10 11 4 1 > 33 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.1 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.8 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 23 cation 6 13 16 17 21 22 25 rings 6 14 15 18 19 20 24 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015A433200000003 > 127.3551 > 45.852 > 10366900 7 17988914553049261195 10411042 1 18194964265325532683 10595046 47 18334295328206021936 10906281 52 18269856288564741903 11056379 131 18340212882011043140 11524674 6 16917348151554864399 11963148 33 18342449370246258974 12107183 9 17541653916687081434 12166972 35 17748829652221382932 12236239 1 17821445742326078386 12516196 113 18412825819662614855 12553582 1 18338504335710347459 12788726 201 18334571313634293123 12838862 33 18338499899135731223 13402501 40 18131633382917457511 13617811 41 18408881837051748733 13631057 29 18412260627488273920 14114206 34 18190436390268439271 14251757 5 18408886252146513403 14394314 77 18410295779536643481 14617045 38 18272936024533990463 14790565 3 17477212626483691489 14856354 85 18411143571098994230 15250474 111 18261381210157698090 16087824 20 18338233753573124333 17349148 13 16805609153359018920 19319366 153 17822003203264590123 19377110 9 18188213109195673312 20511986 3 17749658632701864102 20642791 13 18130796595082496125 21033648 29 16916770848068074792 21033650 10 18120963645489136356 21267235 1 18410295848118833563 21796203 349 17975166359135936235 2297311 6 18342741810109802025 23557571 272 18201728323204015780 23559900 14 18268141144746159689 23569943 247 14332299455304987780 249057 25 18040722429529684324 283562 15 18268430144922122473 3004659 81 18186795920174542109 329604 57 18408888455765254080 335352 9 18410851080522315975 34797466 226 17988650713989100428 3633792 109 17313654954713406719 4280585 95 18338793523920580157 4325135 7 18333169475338208214 437815 12 17632295700770011281 497634 4 18187364290297784612 504579 68 17967824851457471806 5283156 175 18187362108491327634 5486654 2 18410296930171316102 6700243 42 17914368803295644140 67856867 119 18188495791148254596 6823239 73 18272077336386260264 7237137 82 18260544494324226909 7808743 9 18194401083122306224 > 525.85 15.19 3.63 1.02 14.24 2.94 0.06 -4.53 -1.71 -5.66 0.14 1.37 -0.06 -0.73 > 1136.982 > 290.3 > 2 5 10 $$$$