675434 -OEChem-05082404073D 43 45 0 0 0 0 0 0 0999 V2000 6.7024 -0.9074 0.3532 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -1.4304 -1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 -0.0967 -0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 0.4468 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 0.7262 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 -0.7132 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6818 -0.1694 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8124 -1.1128 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 0.6768 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 -0.2437 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 0.3135 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -0.4116 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 1.6943 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 1.6306 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 0.1034 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -1.8379 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 2.8486 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -0.3477 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 0.2200 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 -0.6899 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 -0.1224 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 -0.5773 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 0.9959 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5351 1.6474 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 0.0023 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 -1.5905 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 -0.7479 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3600 0.4139 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 -1.0275 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0038 -2.1500 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 1.1218 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 1.4808 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 2.4664 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -2.1417 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -2.4793 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -2.0601 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 3.7461 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 2.6568 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 3.0743 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -0.4399 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.5732 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -1.0445 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -0.0351 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 M END > 675434 > 0.8 > 2 10 1 3 11 6 16 8 12 9 13 4 14 7 15 5 > 25 1 -0.19 10 0.6 11 -0.09 12 -0.33 13 -0.33 14 -0.15 15 -0.02 16 0.18 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.19 3 -0.81 33 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 5 0.27 6 0.27 9 0.33 > 5 > 6 1 2 acceptor 1 3 cation 1 4 cation 5 3 5 6 7 8 rings 5 4 11 12 13 14 rings 6 15 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000A4E6A00000002 > 64.851 > 30.446 > 10087517 78 14333135148339967555 10299344 5 17313107445225203115 10595046 47 16805324379262083804 10693767 8 12613018496970166112 11045977 3 18187366575531375323 11089746 13 15985099713126950971 11524674 6 18341896303550220127 11646440 116 17703796929097372475 11796584 16 17530685394409182651 11963148 33 18333726931565449315 12035758 1 18273208716576322434 12236239 1 17968095283935853924 12553582 1 18339065043421529102 12596602 18 17632291324140743179 12616971 3 18343014531879808389 12633257 1 18343300405335611647 13140716 1 18199743820426568431 13167372 99 13758083969331468107 13288520 33 16877663466073678679 13533116 47 17385719159011783442 13540713 5 17771053084437010613 13862211 1 18341608217890178295 13899415 154 18341901800759621216 14123256 10 11674878891993048031 14251764 18 17988921223085849893 14341114 176 18260271888713340985 14528608 73 11602537637008724503 14955137 171 18342462551336112160 15048467 5 14261349154631724234 15142383 8 18187357693185969013 15475509 35 17603572041435836264 15527383 91 18410575110844625173 15537594 2 18410285904758385934 1601671 61 18343584031689952438 17492 89 17972028138060174962 17844677 252 17240487996334710589 18785283 64 18265898136493347365 19141452 34 17346310522803597862 19489759 90 14979955874444834839 200 152 17603863374027095892 20028762 73 18059571459890469751 20157964 124 12247688162022966237 20281389 69 14764632997523531987 21033648 29 17202750515333322737 21054139 6 11170204197685428169 21150785 3 16805614655460454630 21267235 1 18409732825309132734 21521239 73 12829479334240461304 21637258 2 16660351597838809123 21781051 124 18263946422114001150 21792934 111 18342163450346888816 21792961 116 18189325784787376510 22182313 1 17986957345058370021 22950370 63 17530684312145742029 22956985 138 17903075538878870270 23035841 295 16515404071266333521 23402655 69 8358268029610704337 23503953 91 17774717670866680093 23522609 53 17824293482222965021 23536379 177 16805321072089753861 23558518 356 17908131428007240967 23559900 14 17168431588108630493 23569914 152 12617750765241389459 23569943 247 17272867410881964167 23622692 88 18060420226942015621 25147074 1 17914607495802360317 2838139 119 13326569640595544851 3004659 81 17385443211431038138 3178227 256 18411428327414387995 33382 64 17095519565496886018 335352 9 18343299279658489541 3411729 13 18126841823519765440 34797466 226 15647061468695123942 351380 180 14333410051594507155 4325135 7 15864073173743651258 4340502 62 17168140178777423920 4463277 17 18410855469013865876 465052 167 18333455352139516850 5104073 3 18057604463800147267 5207 217 8574708005317722093 5385378 56 17774454776362266463 59755656 215 18270402685846612806 7495541 125 18040437723798466221 8863177 126 18042976556682777555 9971528 1 17203612587978241508 > 429.64 15.18 1.71 1.16 8.39 0.96 -0.16 -4.63 -3.52 -0.43 -0.19 -0.21 -0.26 0.34 > 927.329 > 241.4 > 2 5 10 $$$$