67132630 -OEChem-04262421043D 71 75 0 1 0 0 0 0 0999 V2000 2.0923 3.6308 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -1.1328 -1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -1.3370 -0.6259 N 0 0 1 0 0 0 0 0 0 0 0 0 4.0289 -2.8613 -2.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 1.3226 0.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.8542 0.7449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 -2.4760 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -2.6777 -1.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9889 -1.5263 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -1.1451 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -1.7317 -2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 0.2850 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 -3.8946 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 0.5577 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 1.9478 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 2.9780 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 2.6773 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -0.5661 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 1.0811 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.9114 0.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2828 2.2916 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 4.3113 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -2.5450 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 -1.4037 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 1.4631 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 0.4661 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 3.6178 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 4.6272 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 -3.0589 2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 1.2298 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 0.2328 2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 -2.2446 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -0.0953 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 0.6146 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6883 -1.7769 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 0.3725 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0654 -0.4684 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -3.3917 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -2.2957 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -1.7978 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -2.3869 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -0.6442 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -1.9007 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -1.3549 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 -1.9180 -3.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -0.8211 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -3.7173 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -4.8139 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -3.7686 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 -4.0320 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 -2.6817 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -0.2748 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 1.5292 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 5.1195 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 -3.3761 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -1.8143 2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 1.9306 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 0.1899 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 3.8563 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 5.6582 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -3.7768 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -3.5644 3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -2.2442 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 1.5237 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -0.2403 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 -3.2666 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 0.5774 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 0.4330 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3751 -2.4317 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4789 1.3901 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0458 -0.1044 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 47 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 13 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 2 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 29 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 30 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 34 2 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 33 36 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 67132630 > 1 > 1 26 48 62 74 30 52 63 25 53 66 61 88 59 80 4 70 37 22 50 60 47 82 27 43 87 14 2 67 9 44 42 35 58 18 78 76 29 73 71 10 65 84 86 81 56 41 77 51 38 69 6 24 54 55 36 72 45 13 46 20 15 34 85 8 12 39 75 19 3 89 21 32 64 31 5 16 49 7 11 83 33 57 17 79 40 28 68 23 > 50 1 -0.57 10 0.41 11 0.27 12 -0.03 14 -0.01 15 0.03 16 0.09 17 0.54 18 0.62 19 0.12 2 -0.57 20 0.44 21 -0.15 22 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.9 47 0.36 5 -0.29 52 0.37 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.27 70 0.15 71 0.15 8 0.27 9 0.27 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 6 donor 6 15 16 21 22 27 28 rings 6 19 25 26 30 31 34 rings 6 24 32 33 35 36 37 rings 6 3 4 7 8 9 11 rings 6 5 12 14 15 16 17 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 04005CD600000001 > 119.1059 > 60.921 > 10165383 225 17702941573976820512 10169797 241 17030528769273436347 11062273 19 17974574907590257757 12422481 6 18272364316988875553 12788726 201 18113618988729277825 13383665 225 18262534619082054444 13540713 4 18199174097774139860 13636023 51 18130786784828942770 13811026 1 18412256208974501485 140371 6 18335426828370981945 14340393 91 18194694670254801918 14400156 260 18115589211336428265 14725015 67 18266458715482812070 15420108 30 17550936431456025312 15664445 248 18265065797870296484 15775530 1 18268994172527453300 1979834 28 18201718517440062744 20600515 1 17822009869263958815 22182313 1 18271520897397589212 22223350 30 17832138329987443834 22440779 20 17625585282506128440 22889206 1 17697587054680603097 23559900 14 18114196262493622183 469060 322 17984394572553657372 563151 74 16916768696046892362 6004065 56 18264479775732284283 613672 6 18261960742720834115 > 729.78 13.74 5.38 2.2 11.66 3.93 -0.24 -9.38 -1.41 -0.63 1.58 -2.65 -1.72 4.18 > 1581.346 > 396.9 > 2 5 10 $$$$