25047719 -OEChem-04162405363D 62 62 0 0 0 0 0 0 0999 V2000 -3.7796 -0.1615 0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 0.7699 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -1.8716 0.0595 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6453 -1.7617 -0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -0.2928 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 0.0487 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 0.9521 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 0.0293 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 0.6360 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 2.1805 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 -1.7129 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.4519 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -1.4328 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 0.4886 2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 2.1337 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 -0.3857 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 1.4826 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 0.7305 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 -0.6900 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 2.9291 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 2.2932 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -2.4915 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -2.4218 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 0.4003 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -0.1296 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 0.2887 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 0.2685 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 1.2718 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -0.6112 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 1.3890 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 2.6714 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -1.9838 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -2.4409 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 -1.9874 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -1.9284 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -0.9164 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 0.1787 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 -0.3564 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 1.2972 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 2.1797 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 2.2363 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 3.0650 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3197 0.2607 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 -1.4146 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 -0.3516 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 2.2328 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 1.7699 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2578 1.5561 -2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -0.1721 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4548 1.6093 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 0.8424 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 -1.5393 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 -0.9190 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -0.5769 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 2.3605 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 3.2025 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 3.8800 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 1.6258 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 2.1133 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 3.3122 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 -2.9085 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -2.7866 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 2 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 30 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 M CHG 1 3 1 M END > 25047719 > 1 > 37 42 31 21 2 40 20 41 6 29 7 44 35 8 25 27 28 46 15 18 43 12 36 22 30 9 1 32 23 14 39 10 4 24 17 45 16 13 34 26 3 33 11 5 38 19 > 18 1 -0.81 10 0.27 11 0.51 12 0.51 13 0.65 2 -0.81 22 0.2 23 0.2 3 -0.76 36 0.15 4 -0.76 5 0.27 6 0.27 61 0.15 62 0.15 7 0.27 8 0.27 9 0.27 > 10 > 8 1 1 cation 1 2 cation 3 10 20 21 hydrophobe 3 3 4 13 cation 3 7 14 15 hydrophobe 3 8 16 17 hydrophobe 3 9 18 19 hydrophobe 5 3 4 13 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017E32A700000025 > 66.8223 > 40.599 > 12633257 1 18408886260826073364 12670546 177 13686299084352723898 12778500 126 13696137445683511389 13103583 49 14056995005698383335 13402501 40 18187918469611684284 13583140 156 17458062685870068355 14251764 3 17603587434931018073 14251764 30 13407058268673590672 14251764 38 18270962465422877897 14466204 15 18336255795855850848 14848178 96 18409168848019965708 15081414 286 18339092510106808244 15238133 3 18187927331183743660 1601671 61 18411985767489153756 18186145 218 18338809930838459087 20554085 129 15792278308199629021 21033648 29 17603873243724889927 21095088 737 18411693301648882727 21315763 76 18341038662477411669 21475661 188 18334286604452256180 21864079 5 18199475359591051113 22749437 52 18340771528264880297 23379529 103 11460349850373966824 23557571 272 16128658560977220251 2838139 119 18060138743570555552 3459 110 18115606966245712907 392239 28 18263099837057347747 46194498 28 14188994739851976947 474 4 18409447011534751347 508706 21 17968377845223111045 6328613 192 18264212581785674596 8509985 295 18187070759622017842 > 453.41 11.94 3 1.7 4.53 0.35 -0.33 4.18 0.21 -1.71 -0.51 1.61 0.25 -0.33 > 890.918 > 277.2 > 2 5 10 $$$$