24816780 -OEChem-03282407013D 70 71 0 0 0 0 0 0 0999 V2000 -0.6334 3.0341 1.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 0.7864 -2.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -3.7726 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 1.1301 0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 -2.5200 0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 -1.5009 -1.8627 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 -1.1563 2.1913 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 1.4278 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 1.2645 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 0.5907 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 1.5465 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 1.1406 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 2.0974 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 0.8287 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 1.8923 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 1.1776 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2644 0.6034 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 1.6939 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -0.1434 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 2.4517 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4407 0.9742 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -1.2605 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -0.2212 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 3.0667 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -3.7254 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -2.6821 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -4.0053 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8927 3.8654 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -4.1834 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 -4.4009 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 2.4442 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 0.2573 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 -0.4494 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 0.5698 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 2.2044 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 0.5630 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 2.1172 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 0.4845 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 2.1152 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 3.1414 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 -0.2590 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 1.2296 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 0.7859 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 2.2674 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1931 -0.4885 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4498 0.9793 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 2.3752 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 0.8915 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 1.7759 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 3.2357 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 0.5863 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3673 0.5527 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5600 2.0606 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 2.2756 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 3.7264 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -3.6457 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -4.5893 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -1.5910 -2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 -4.9157 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -3.1987 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -0.2383 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 -1.9754 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 3.2290 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8174 4.2960 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 4.6852 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -3.2968 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -5.0364 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -5.2946 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 -4.5323 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -3.5429 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 23 2 0 0 0 0 3 26 2 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 58 1 0 0 0 0 7 22 1 0 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END > 24816780 > 1.2 > 1 15 36 68 53 50 56 22 41 33 44 66 42 14 54 23 5 34 31 25 57 45 13 61 30 51 48 8 7 32 63 55 6 67 19 28 16 43 58 38 52 17 64 49 59 24 47 46 40 65 20 10 39 9 62 26 35 27 2 21 29 37 60 3 11 12 4 18 > 18 1 -0.57 15 0.57 18 0.3 19 0.12 2 -0.57 22 0.21 23 0.62 25 0.3 26 0.69 3 -0.57 4 -0.47 5 -0.47 58 0.37 6 -0.49 61 0.4 62 0.4 7 -0.9 9 0.06 > 13.2 > 11 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 6 donor 1 7 cation 1 7 donor 6 5 6 19 22 23 26 rings 6 8 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 017AAC8C00000001 > 71.3508 > 55.82 > 10190108 129 18411982499588760189 107951 10 18411427189211131279 11578080 2 16450677767655303725 12156800 1 15910469227472752007 12616971 3 17531253894088377052 12788726 201 18267014145543850155 13878862 14 8617762111283147060 14251740 79 17896878966543631890 14659021 117 17983002642710259714 14725015 67 18125158492080468738 14844126 61 17988644159367717006 15064986 96 18042698199614804281 15439362 3 17974289824893876081 15775530 1 17699281380982761353 15927050 60 18340206298000550295 167882 2 18121220874958801161 18927931 339 18130518538904976196 20775530 9 17112144491011383870 23559900 14 18131064948971560840 249057 3 18410296900254835756 3027735 51 18339641260450501439 4015057 19 17060615620424119168 4017518 198 18341619161952359982 4073 2 18343023316253960272 484985 159 18190183570928821330 5265222 85 18337120067719483880 59755656 520 18408318869750192316 6669772 16 18265619779736155533 9961470 85 18337958875069847610 > 579.85 12.74 6.05 1.61 26.85 7.71 0.3 -14.54 0.85 -5.73 -0.49 -0.95 0.48 -0.92 > 1165.64 > 337 > 2 5 10 $$$$