60190027 -OEChem-04242410133D 61 65 0 1 0 0 0 0 0999 V2000 2.3116 1.9840 2.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -1.1506 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 0.7755 -2.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 1.0171 -1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -3.8201 0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 -0.1354 0.9119 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 1.6148 0.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -1.7669 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -3.0670 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -2.5839 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -1.3906 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -0.5411 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 0.7186 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 1.0874 1.0358 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3807 -0.4248 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 0.9472 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -4.7703 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -0.1490 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 1.6738 2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 1.1477 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -1.3137 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 3.0565 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 1.4609 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 1.2998 -1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 1.2488 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -0.8121 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 0.5547 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 0.4727 -2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 0.4382 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 2.4276 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 -3.3485 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -3.1188 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -2.4261 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 -2.4701 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -1.2194 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -2.1919 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 1.8313 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -5.1990 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 -4.3372 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -5.5990 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 0.9671 3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 2.5909 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 1.9896 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -2.3835 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 3.3801 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 3.3639 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 3.5081 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 2.5323 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 2.3570 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 1.0340 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 0.9469 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 2.3030 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 -1.5056 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 0.7104 -3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -0.6025 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 -0.6426 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 0.6772 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 2.3526 3.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3702 2.6174 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 2.9567 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2449 2.8099 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 58 1 0 0 0 0 2 18 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 60190027 > 0.8 > 1 13 7 11 8 5 2 15 3 14 9 10 12 6 4 > 31 1 -0.68 10 0.21 11 0.3 12 -0.16 13 -0.33 14 0.48 16 -0.15 17 0.27 18 0.57 19 0.28 2 -0.57 20 0.06 21 -0.15 22 0.26 23 -0.15 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.56 30 0.28 4 -0.36 44 0.15 48 0.15 5 -0.69 53 0.15 58 0.4 6 -0.66 7 0.05 8 0.16 9 0.21 > 6.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 15 16 rings 6 15 16 21 23 26 27 rings 6 3 20 24 25 28 29 rings 6 6 8 11 12 13 14 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966D4B00000001 > 94.1909 > 61.081 > 10906281 52 18262242114992635561 11578080 2 17981609574373708920 12293681 160 18272370858429913193 12633257 1 9151162151940767657 12788726 201 18272094863910651712 12895836 83 18187369877855148668 13140716 1 18197469940681900307 13149001 5 18058168500047893944 13540713 4 17770494545641719218 13540713 5 17840022936845613585 13617811 41 18334002900958108229 14114211 68 18337403630023537055 14790565 3 18411417294013065769 14840074 17 17385446522761387117 15163728 17 18114191778605274589 15297060 5 18411144627576046049 15475509 35 13038318421178672277 15475509 84 8407928592686040718 17492 54 18408327687359846192 1813 80 14261363465811434352 18681886 176 18260824942561303149 19315092 285 14261075303617681710 19591789 44 18341037606237678075 19958102 18 18340222795359850854 20715895 44 18407759227295576678 20775438 99 17627765819831971239 21033650 10 17986417528300289040 21344244 181 17988936581852705255 21637258 2 14548736175210581228 21781051 124 18261679267702146539 22182313 1 17768807920384844210 22393880 68 18130492124766175045 22907989 373 17979958009150590404 23366157 5 17901104114534821931 23559900 14 18272083963289182480 2838139 119 16805320011306945292 4015057 19 17274550939730505896 4058900 60 18187931612817998339 465052 167 9799686025931240336 474 4 16950569887035336640 58260988 647 16845028899556193959 633830 44 17916001595364163137 6669772 16 17844788430487680586 > 578.97 11.4 3.89 1.9 2.75 4.9 0.08 -8.2 -8.05 2.42 0.29 -2.37 -0.91 0.22 > 1257.382 > 317.7 > 2 5 10 $$$$