52470608 -OEChem-04272400073D 39 42 0 1 0 0 0 0 0999 V2000 -1.2261 2.7336 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 1.0755 -0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 0.9024 0.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 1.1103 0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -0.0721 -1.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 1.7951 -0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4696 0.8555 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -0.0591 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 0.7400 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 2.6823 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -0.6532 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 0.0886 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -0.9649 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 1.5828 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -0.5397 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -0.4480 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 -1.6992 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 0.0172 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 -2.1487 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 -1.4906 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -2.1064 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -1.1669 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8390 -2.2345 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 2.4606 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 0.1544 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 1.5318 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 2.0847 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 3.3912 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 3.2548 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 2.0036 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.1291 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 0.0315 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 -2.1841 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 0.8478 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 -2.9884 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9848 -1.8274 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 -2.9141 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5607 -1.2551 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3847 -3.1451 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 52470608 > 0.8 > 1 13 17 12 11 15 4 16 7 3 8 5 2 6 14 9 10 > 33 1 -0.57 11 0.23 12 -0.15 14 0.71 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.37 26 0.27 3 0.03 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 5 -0.57 6 0.48 7 0.01 8 -0.15 9 -0.24 > 4 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 3 5 7 cation 5 3 5 7 8 11 rings 5 4 9 12 13 15 rings 6 12 13 18 19 22 23 rings 6 8 11 16 17 20 21 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 0320A35000000001 > 37.9122 > 50.946 > 10319926 262 17489036963179554177 10378564 45 11819266738263583896 10622 236 16590533576396699882 10670039 82 8069759506612983702 10753850 27 18113897160754305153 11069576 57 16154815848682652042 12107183 9 18267878198601534881 12166972 35 17748829626477614934 12596602 18 17917992767581905794 12760667 363 18409166615137969107 12895836 83 11169919398219121377 12895837 130 8790012178010392786 13533116 47 18338518654656662673 13540713 5 18263948607740898772 13551218 46 18343585144471883279 1361 4 17973450094521312779 13685833 64 18408887338709714962 1420 369 18410575088979158214 14211702 104 18263930019781421875 14216079 64 18411135844953799799 14251751 18 18343581845588437609 14341114 176 17561080289990012368 14528608 73 8214147339344112659 14556957 393 16154288100159863006 14565420 104 17770770510624600832 15183329 4 13623523528916408742 15188451 53 18272365382562530675 15348495 7 17703784851243375067 15728490 51 18340482361787381722 17857418 61 18411419544470011463 1813 80 18113901558996385260 18222031 100 18187367610555449828 193927 3 18260556640343643913 19784866 240 18260552225249294677 1979834 28 17346611775941371271 20028762 73 18413388743778485782 20403669 9 18410577283797500662 21585480 29 17486751224893362518 22061861 79 15863788400274196987 221357 26 13334736825693460350 22289505 5 12035450528415827574 229767 44 17988920102332365343 23522609 53 18119564030773671972 23559900 14 17749956699237842729 270888 7 10375861983664990786 2748736 6 10375866355604367642 2767999 5 11024105434508027050 2838139 119 8358258125004702074 3004659 81 18333737939523229116 312425 54 17845661352040784867 3383291 50 18335984272430109843 3388396 114 16226920811803800014 3472631 163 8934995962633068289 34797466 226 13190346750909534219 351380 3 18260266339019346370 3729539 64 16515673412844590659 44062 13 18114175294658338789 463206 1 18337390555974802667 465052 167 18335709368019177063 5104073 3 18060421313162884969 543368 44 9367347029426060619 559249 180 18408884015180377281 56616090 89 18409163294965206272 59682541 52 13479123567661217002 636775 8 17914061894515162670 6712543 237 16702015361801699127 7808743 9 9223223031628404316 7970288 3 18335136488186302522 960060 61 16153426155783517460 > 447.54 17.55 2.63 1.11 2.93 0.65 0.03 -14.27 -3.33 -0.04 0.6 -1.19 0.14 -0.78 > 997.395 > 238.4 > 2 5 10 $$$$