53646324 -OEChem-04182423083D 44 46 0 0 0 0 0 0 0999 V2000 -2.2461 1.6867 -0.7772 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -2.8535 -1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -0.5115 0.3980 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3892 -0.1404 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -0.0284 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -1.7792 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 0.2646 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 1.2040 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 -0.6575 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 -2.9662 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -0.0002 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 1.8570 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1986 -0.0097 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 0.9297 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 0.6518 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 1.2273 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 0.1257 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 1.6255 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 -0.5850 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 1.3624 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -0.8481 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 -1.4224 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3222 0.8674 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 -1.8636 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -1.8235 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -1.6163 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 -3.0151 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -3.9005 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.0463 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 2.8198 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1221 -0.4762 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 1.9868 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 1.7121 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 2.5946 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 -1.3635 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 2.1521 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -1.8234 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 -3.6313 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -2.2404 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 -1.5995 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 -1.4758 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2759 1.7668 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 1.1349 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3575 0.5114 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 3 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M CHG 1 3 1 M END > 53646324 > 0.8 > 1 4 5 2 3 > 34 1 -0.08 10 0.28 11 -0.11 12 -0.15 13 -0.15 14 -0.18 15 0.03 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.37 23 0.37 26 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.84 5 0.33 6 0.51 7 0.33 8 0.04 9 -0.15 > 5 > 6 1 2 acceptor 1 2 donor 1 4 cation 5 1 3 5 7 8 rings 6 15 17 18 19 20 21 rings 6 5 8 9 12 13 16 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 033293F400000001 > 76.6645 > 30.516 > 10 15 18336540604038653592 10299344 5 17240483590056668312 10411042 1 17974011953964562635 10638233 991 15140972755199437276 10835480 77 18343014536776720992 11089746 13 16343982516067391752 11315181 36 17418375821849285128 11405975 8 18411416258730476400 11524674 6 17917991676565507375 11719270 70 18272087172273168326 11796584 16 18410012139896519538 12236239 1 16515688844377286676 12516196 113 18130787858923980264 12616971 3 16660648487943625726 12788726 201 17845653629663148273 13402501 40 18411702062664832724 13533116 47 15626228962334339478 14251764 18 18410856572529998716 14341114 176 18410294726979726128 14617045 38 18333735689176883938 14856354 85 15864079771229838027 14933364 13 18335422365820749148 15042514 8 18117284855803156515 15183329 4 18335983073458078216 15348495 7 18271238447753427000 15537594 2 17312816078780476594 15849732 13 17821729429643372765 15927050 60 18335136488534936707 17844677 252 18334864925994143404 19141452 34 18410575127845003535 19489759 90 17822012004311364057 20645477 56 18408319995347771013 20681677 155 18259982682447110946 21033648 29 18340751681543311257 21236236 1 18271804679230933599 21267235 1 18040443209051874009 2297311 6 18113622265652193973 23402539 116 18412539925597164525 23559900 14 18341607157218203920 26918003 58 18202003244123760904 3004659 81 18186803569843910952 335352 9 18410012143304997293 3383291 50 17968383454688069323 3545911 37 18410292506191243424 4015057 19 18058435664288967929 4073 2 18114184202836884794 4214541 1 18408886252035685065 4403749 210 17844798395265760358 5104073 3 18268987751767202192 5265222 85 18262811782148385158 5364581 5 18051681433253350392 5385378 56 18263934229038600571 542803 24 16081089277302640908 559249 180 18409446998829320987 5924683 9 18128251384208966559 59755656 215 18336829702112660078 59755656 520 18408315584527212559 6669772 16 18200879474584826247 7226269 152 18273215274960001481 9995097 60 18413389847652762466 > 461.35 18.55 2.3 0.84 18.08 1.49 0.01 -2.53 -1.27 -1.79 0.29 -0.21 0.11 1.31 > 978.32 > 260.3 > 2 5 10 $$$$