5360515 -OEChem-05052417363D 48 53 0 1 0 0 0 0 0999 V2000 -2.5638 -0.1622 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 2.7343 -0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 1.7975 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 -2.7316 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 0.5248 0.0749 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4795 0.6641 -0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1507 1.5658 0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3178 0.7397 1.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8429 1.0698 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5661 0.3527 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -0.6157 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.0766 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -0.2191 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -0.5759 1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -1.2606 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -0.0205 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 2.7886 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 0.0078 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 1.8586 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -1.0651 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -0.5357 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -1.2826 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -2.4714 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -2.2639 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -2.9757 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 1.3679 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 1.6683 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.3598 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 1.2696 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 1.2637 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 2.7898 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.2802 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -0.1841 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -0.3019 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -1.2889 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 0.5997 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -1.0375 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.6795 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 3.1145 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 0.9065 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -0.9587 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 -0.0372 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -1.2810 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 -2.2110 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 3.0641 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -3.0269 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -3.9215 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 -2.0953 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 45 1 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 M END > 5360515 > 0.8 > 1 2 3 > 32 1 -0.36 11 -0.14 13 0.27 14 0.14 15 -0.14 16 0.37 17 0.06 18 -0.19 19 0.45 2 -0.68 20 0.08 21 -0.2 22 -0.2 23 -0.15 24 0.08 25 -0.15 3 -0.57 4 -0.53 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 45 0.4 46 0.15 47 0.15 48 0.45 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 > 4 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 11 20 rings 6 11 15 20 23 24 25 rings 6 5 6 7 8 10 13 rings 6 6 7 8 11 14 15 rings 6 6 7 9 12 17 19 rings > 25 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 0051CB8300000001 > 90.0301 > 57.895 > 107951 10 18267589004961529167 10863032 1 18342170012660855498 10948715 1 18122066403284188369 1100329 8 18410578387789095481 11315181 36 18408887326911334078 11578080 2 16412987844193709856 12035759 4 17240473758380999594 12293681 4 17917437484134759529 12423570 1 12139163079049058181 12788726 201 18335977635987718763 13134695 92 17839182158015226151 13140716 1 18201724002366955625 13544653 18 18268997668678103662 13583140 156 17704067383536206118 13994607 96 13840270277591013854 14251740 79 18261110777035113018 14713325 29 18130795524838930854 14790565 3 17978229353117182768 14866123 147 18409171008890084939 15209289 33 18334576854089447899 16752209 62 18115012104242196003 16945 1 17970600043947819721 1813 80 17273436039350991556 200 152 14045447904962073476 20775438 99 16681731897810877879 23402539 116 18411134715044682500 23419403 2 17417803015009165049 23557571 272 18341615931978619166 23559900 14 18411976945879515928 2748010 2 17104232357976976155 3027735 51 18409174298582072890 3178227 256 18264506018093408585 394222 165 17391624485203103497 4058900 60 17829046507912808609 4921388 177 18335991895816743430 5845 1 11002026214804448553 59755656 520 18337105645271623237 70251023 43 17912625093712879063 9709674 26 18338793550212720816 > 486.03 7.67 3.09 1.52 13.29 0.56 -0.13 2.09 2.3 -3.89 -0.79 -0.13 0.14 0.09 > 1098.767 > 252.3 > 2 5 10 $$$$