72068295 -OEChem-05042417253D 40 43 0 0 0 0 0 0 0999 V2000 -0.6615 3.8638 -0.5254 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 0.6557 -2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 1.4136 -0.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -0.1435 -1.6364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -1.0238 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.4152 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -0.1857 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.7990 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 -1.2307 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 0.0886 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -1.2915 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.2001 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 -1.0115 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -1.3407 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -1.8861 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 2.3300 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 -1.6657 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -2.1028 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 -2.0025 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -0.7259 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 2.3445 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 -2.0492 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -0.7726 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7652 -1.4342 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 3.6320 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 4.5523 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 0.1702 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 -2.2748 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -0.6738 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -2.2325 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5382 -1.8353 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -2.6126 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -2.4858 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -0.2111 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 1.4914 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 -2.5642 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 -0.2950 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8457 -1.4707 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 3.8721 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 5.5963 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 3 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 72068295 > 0.8 > 1 39 13 37 2 38 42 25 5 11 34 18 7 30 24 46 35 28 36 45 43 40 14 12 23 4 31 16 22 20 17 29 3 41 32 27 15 19 9 33 26 6 8 21 44 10 > 40 1 -0.08 10 0.63 11 -0.18 12 0.64 13 -0.15 14 0.03 15 -0.15 16 -0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.63 6 0.44 7 0.03 8 0.12 9 0.18 > 4 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 16 21 25 26 rings 6 14 19 20 22 23 24 rings 6 4 5 6 8 9 10 rings 6 8 9 13 15 17 18 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 044BACC700000001 > 77.4704 > 40.629 > 11265709 11 18409450280036349727 11552529 35 18047744906763328810 11578080 2 17969199244401325668 11763715 3 18264790782803460340 11963148 33 17119440833120530831 12160290 23 17831329127857636261 12236239 1 18113905939646846310 12516196 113 18411134753378089546 12553582 1 18411416219875745587 12788726 201 18263093145086875730 13009979 54 18116719521768144302 13134695 92 18335702801377983455 13140716 1 18340765940386061808 133893 2 17912063243165258949 13583140 156 17629176249239241658 13590594 115 18410864256907454473 14178342 30 18048314440965191090 14347332 77 18195816172073130110 14466204 15 18340776927771670025 14739800 52 16843883294708461705 14787075 74 18263933296830386404 15042514 8 18267305318129200289 15163728 17 9367347071763745537 15439362 3 18122623031478637073 15927050 60 17692816303807394046 17492 89 18265896844309772770 17980427 26 17837203045295908764 1813 80 18272376381683826855 18222031 100 18201435904487351367 200 152 17967816032998335135 20600515 1 17917440834092900019 20642791 105 18116147766704673965 20832881 197 18334294275780999987 21133665 82 17550957322990018380 21304303 282 17544731466159293309 2132832 1 18113903732624149364 2297311 6 18270690770682773286 23366157 5 18121221149784077397 23419403 2 18118656993946728309 23557571 272 18058463023029845734 23559900 14 17531809190272647031 23845131 108 17263294929648802705 244849 19 17972287824783292317 314173 85 18342741797251618199 3411729 13 17914898874863223504 345986 75 18115295688158599690 4058900 60 17687480365230587292 4409770 3 18047465635057582597 463206 1 18334576879791635019 469060 322 18269849635275253370 474 4 17762898062987403633 5171179 24 18339907312716512941 57527293 21 17632279195411542222 5895379 119 16986629466316981281 6086070 43 18339065048481335549 6371380 46 18260263045934711611 7164475 11 18264493884462273346 7471813 234 18408606984640308524 9841814 1 18270129031545762063 > 517.22 10.47 4.41 1.53 3.23 7.43 0.26 -12.88 -1.84 -0.6 -1.08 -0.64 -0.02 -0.55 > 1137.6 > 277.5 > 2 5 10 $$$$