44202189 -OEChem-04252401413D 49 52 0 0 0 0 0 0 0999 V2000 1.9834 -0.7137 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 2.9623 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 -0.4185 0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9809 1.8830 0.8259 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 0.2252 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 0.4517 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 0.6154 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -0.6095 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -0.2033 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 1.6881 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 0.7255 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 -0.4896 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 1.8537 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 0.5115 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1523 -0.7039 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 0.6614 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 -1.7987 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 -0.5297 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 -1.7572 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1821 0.0990 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9573 -1.1532 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -0.4929 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2318 -0.4256 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8019 -0.4621 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 0.7049 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2995 0.7399 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 -1.5214 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0207 -0.3558 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3472 -1.4865 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 2.5856 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 1.2806 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -0.8843 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 0.9203 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -1.2652 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 1.6162 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -2.7586 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -2.6916 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2370 -0.1518 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1264 1.1921 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 -0.3293 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0427 -1.2343 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5732 -2.1781 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 -0.6501 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 1.5613 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -2.4100 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1075 -0.3408 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9087 -2.3397 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9918 1.9084 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4591 2.6777 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 26 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 3 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 44202189 > 0.6 > 1 2 > 43 1 -0.16 10 -0.14 11 -0.15 12 -0.15 13 0.47 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.07 19 -0.15 2 -0.57 20 0.37 21 0.37 22 -0.07 23 0.07 24 -0.07 25 -0.15 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 0.03 6 0.05 7 0.09 8 0.08 9 0.1 > 2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 1 6 7 8 10 13 rings 6 23 25 26 27 28 29 rings 6 5 9 11 12 14 15 rings 6 7 8 16 17 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A278CD00000001 > 103.1943 > 45.7 > 10050765 1 18122626046418499959 10076449 9 18040996241224442525 10299344 5 18187082862639365271 10319688 140 15141781939369356056 10674148 151 18335698364650380312 11135926 11 18272077293405471519 11638347 137 15339126736552054590 12089408 11 18408040719241276630 12236239 1 17967533451153951356 12592606 108 18408601495983717043 12741549 16 16988840567479499760 12758862 56 18337386140489375450 13617811 41 18409457973287979348 14068700 675 18272653463379213569 14117953 113 18272377477507045558 14251764 18 18333449850739870451 14251764 46 18413671318092023222 14937079 2 18338796839746933960 15065858 18 16917347034746925838 15183329 4 18409168822824947417 15328684 2 18264481789707775217 15347591 1 18046912850748022595 15419008 47 16630522917299104465 15439362 3 17900545880440219748 15840311 113 17604152627052677332 15849732 13 17346317115963440829 15980000 95 18259987076131213805 16087824 20 18410012088293952485 18335252 98 12757146870552843832 18681886 176 18131345350311331723 19301679 30 18268989787872265802 19315958 150 16272210808301519822 20105231 36 14996003242246489169 21267235 1 18409729564975358812 21362267 313 18271806753694583666 21792934 111 18411973681377875744 21792961 116 17821721711054346004 22224240 67 9223231840669664437 22311459 1 18409448094066846571 232437 2 18409167718454259010 23559900 14 18263920103155226096 24893992 56 18409449232987768747 249057 3 17988640839664030207 3004659 81 18040995168415969836 3092352 35 18186521020983341571 335352 9 18409449219147831391 335507 130 11169920481347270473 4017518 198 17489595575675534854 4073 2 18114465686504166027 4340502 62 14836410245907986228 439807 62 18040151812985299442 5219985 9 18334292071861890436 5283156 175 18186801366852443450 6009941 240 16660370306890567323 6081469 158 16298382449365568990 67123 10 18412544327210596942 9663363 56 18412541025266995664 > 575.11 32.33 1.78 0.9 13.25 0.67 -0.02 -4.05 -0.84 1.41 -0.07 -1.12 -0.05 -2.04 > 1268.633 > 308.4 > 2 5 10 $$$$