72678335 -OEChem-04262406313D 67 72 0 1 0 0 0 0 0999 V2000 -1.7862 -4.0516 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 2.0763 2.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -1.4756 0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -0.2370 -2.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 3.2140 -1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -2.6573 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 0.0874 0.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 2.6279 0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -1.0002 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -2.0411 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -1.8538 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -0.9331 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.4266 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 1.5084 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.5013 0.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9627 -4.2865 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 -3.6573 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 0.8773 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -5.6805 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -5.4049 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 2.2735 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 -0.3136 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 2.1328 2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 0.7557 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 0.2720 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 3.9848 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 3.0845 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 0.9308 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 0.4445 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 1.0725 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 2.4577 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.1591 -2.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 -0.6031 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 4.6268 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 -2.7126 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -1.6730 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -1.3552 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -2.4291 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -0.6377 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -1.9095 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 2.0732 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7294 -3.6094 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -6.2230 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -5.9301 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 -5.4687 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 -5.7404 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 1.6005 3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 3.1804 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 1.7052 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3951 -0.8056 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 4.5270 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 3.9905 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 4.4574 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 4.1561 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 1.8984 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 0.9563 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 0.1276 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 1.3709 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 0.5984 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 2.4785 3.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -1.1373 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 0.0753 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1692 -0.6644 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -1.6079 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 5.0700 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 4.9130 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 5.0328 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 1 0 0 0 0 2 60 1 0 0 0 0 3 22 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 72678335 > 1 > 1 14 33 9 15 30 27 10 35 48 3 28 29 42 47 49 6 25 37 36 20 38 22 41 21 40 44 46 34 32 16 11 26 39 12 23 18 5 4 43 31 13 2 24 45 19 8 17 7 > 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 -0.1 17 0.63 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.57 23 0.28 24 0.06 25 -0.15 26 0.26 27 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.28 4 -0.56 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.36 50 0.15 54 0.15 59 0.15 6 -0.51 60 0.4 7 -0.66 8 0.05 9 0.16 > 9 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 13 14 18 21 rings 6 18 21 25 27 30 31 rings 6 4 24 28 29 32 33 rings 6 7 9 12 13 14 15 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBBF00000001 > 97.2027 > 61.084 > 10258939 38 17908131432998001760 10721379 63 17330282667080833997 10815517 723 18270412719264736531 11386260 185 17546713212443663687 11578080 2 17558543857771004688 11991303 11 18260554394134121415 12202916 173 17702653334347218094 12422481 6 17699027372247925219 12608794 3 11164339264901975372 12788726 201 18187921850046793619 13540713 4 18058159708545309896 13690498 29 18125177154229932406 13757389 114 18334305253168984181 13785724 45 17761503882265158243 14790565 3 18266456504001727753 15131766 46 15430899750786275990 15297060 5 18268716000064329257 15324884 4 17916859252998597272 15484559 13 17984686845220568621 15664445 248 16968026017079409045 15775530 1 17699271471965078072 15968369 26 18053087437941966335 1813 80 17838634592445508614 19301676 85 17764888896463172326 19301679 30 10015583921490831805 19319366 153 18051684443998245391 19958102 18 18125735491535774662 20101258 96 18118978133141920899 20587220 46 14897157438915112647 20775438 99 17914021382894977244 21344244 181 17987523619232023847 21781051 124 18261402109093221625 22182313 1 17986101044822959714 22393880 68 18129081378154706349 2260408 40 17263024934940235395 23366157 5 17328868699622499273 23559900 14 18343299284787503936 24180151 248 17834972136229531036 255183 451 17620482745347547119 3103668 31 18263077868595306815 38695281 34 18263645057090261125 4058900 60 18121784920297642377 4394409 98 17328052883802953814 4461854 278 18337127709267884691 57527358 35 16661798516586548384 59025328 239 16836252778311345303 70251023 43 17905898324291735610 9658208 31 18340476820541338961 > 655.41 10.81 7.14 1.82 10.36 7.51 0.03 -3.67 6.08 -15.35 0.23 2.34 -0.29 2.47 > 1427.406 > 357.8 > 2 5 10 $$$$