303177 -OEChem-05221305283D 42 44 0 1 0 0 0 0 0999 V2000 -0.4769 1.4561 1.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -1.0590 -0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.7884 1.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -0.6557 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 0.7477 0.4832 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5468 -0.2825 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -2.3660 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 0.6304 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -1.7049 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 0.4203 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -3.1646 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 0.6364 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 0.5147 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -0.2165 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 1.6964 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 0.4111 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 0.5268 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 0.4051 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 0.4349 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 2.3478 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 0.2930 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 1.7170 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.3708 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 0.4239 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 -0.9398 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.7666 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -4.2312 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -2.9998 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 -2.9738 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 0.7239 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 0.5020 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 -1.1992 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 2.2257 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 1.4833 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 0.5303 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 0.3122 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 -0.0529 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 3.3492 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 0.7331 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5415 0.8219 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 -0.7603 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 2.2257 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 34 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 23 1 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 8 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 303177 > 0.6 > 2 1 67 56 57 53 12 68 39 71 23 40 50 20 63 34 64 72 51 61 73 26 41 48 49 58 31 66 3 42 15 45 60 70 55 17 24 14 22 7 36 33 44 47 29 62 74 35 54 10 19 5 38 4 65 30 13 37 25 21 28 9 8 69 16 52 46 43 32 59 11 6 27 18 > 33 1 -0.68 10 -0.14 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 0.14 22 -0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.33 42 0.15 5 0.6 6 0.4 7 0.01 8 -0.14 9 0.08 > 4 > 6 1 1 acceptor 1 1 donor 3 2 3 7 cation 5 2 3 4 7 9 rings 6 10 14 15 19 20 22 rings 6 8 12 13 16 17 18 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0004A04900000002 > 53.4365 > 30.446 > 10871710 139 16166411667070041229 11140007 195 14201392768663380720 11370993 70 18335138721758479268 11725454 13 17748820838879536041 12011746 2 18336555954145949636 121448 382 18189045563988991491 12236239 1 17775569719527559205 12403259 327 14851894685283763028 12403259 415 18188220874090335988 12516196 113 10447930576755376773 12592029 89 17967247585744757696 12633257 1 14851605483713582741 12730499 353 18335426759603675211 12788726 201 17275107177008505795 13009979 54 17128740081096610818 13533116 47 18341331098812145842 13583140 156 17313387876113683952 13631057 29 18127964420749446063 13911987 19 18264222454860518316 14251764 3 18114176453983010300 14251764 30 10807942569495290076 14341114 176 9079113384624778469 14787075 74 18131635616226475097 17349148 13 18342742897142651576 17980427 23 16009037223915112719 18186145 218 18410862070294041436 192875 21 18130793356556030768 20197701 30 18261107508438257426 204376 136 18335143132552781284 20567600 254 18260260862978092516 21033648 29 18114730616618428092 21403212 168 18188194447815862674 21521239 73 18060420205382991390 21521721 280 18200035174118288633 21524375 3 18335144202205561078 22182313 1 17969809456538764715 22950370 63 9943532920348307460 23402539 116 18261669363190738653 23557571 272 17241061954626628897 23559900 14 16950853479241176451 23622692 88 18334005104539178600 266924 1 17916309346739716841 3004659 81 15123244182373974596 351380 180 18412826902121227332 42630746 31 18409728426471636262 4340502 62 18333736819022184559 4371632 12 15478438372937944280 474 4 18341897423992806700 5104073 3 17895760574387179649 59755656 215 18187929439295579662 59755656 520 18334569183473348158 633830 44 18272663328417360452 6669772 16 17630019776199059560 6913067 236 17967808384209661805 8509985 295 14417853639745120021 > 436.92 11.13 2.55 1.32 6.6 2.08 0.06 -5.84 -2.46 -3.08 0.41 0.86 0 0.61 > 949.009 > 241.7 > 2 5 10 $$$$