60160206 -OEChem-04232405363D 62 63 0 0 0 0 0 0 0999 V2000 -0.4889 -3.1959 1.4320 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 2.6646 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3948 1.4635 -1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 1.3913 -0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.9321 2.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -4.5669 0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 0.5238 -1.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 1.8222 0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 -2.2848 0.8952 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 2.8403 1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 3.7112 3.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 3.5307 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 1.4674 2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 0.5890 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 1.0935 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -0.5206 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 1.2556 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 1.9086 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -1.2382 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 -0.9635 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -2.6457 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 0.8128 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 -2.5451 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -0.2967 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -1.8035 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -1.7922 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 -1.0331 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8909 -1.0103 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -0.2510 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -0.2396 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7022 0.9572 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 1.2874 -2.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 3.8912 3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 4.6796 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 3.2405 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 3.9365 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 4.3626 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 2.8765 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 1.5720 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 0.8813 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 0.8611 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 0.2698 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 1.7813 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 2.3388 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 2.1227 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -0.6346 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 -1.8235 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -2.5250 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -3.6974 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -3.1844 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -1.2698 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5709 -0.6930 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 -2.3902 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -1.0306 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 -1.0054 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 0.3240 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8262 -0.0597 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9539 1.0300 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4108 1.5935 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 1.8332 -2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 2.0359 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 0.6427 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 18 2 0 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 9 21 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 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 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 60160206 > 1.4 > 1 109 41 34 67 7 68 16 47 27 93 38 52 102 106 25 66 10 83 32 65 82 53 73 5 88 45 44 87 72 48 50 71 28 15 108 29 8 86 19 55 20 105 74 61 22 24 60 18 3 62 31 56 40 13 14 69 77 9 81 36 23 57 107 97 79 98 51 89 58 30 12 92 64 2 63 6 49 43 78 42 37 85 84 91 90 80 104 17 54 4 99 26 101 33 11 100 75 94 103 35 59 39 96 21 46 70 76 95 > 40 1 1.45 10 0.28 14 -0.14 15 0.44 16 0.03 17 -0.15 18 0.78 19 -0.18 2 -0.43 20 -0.15 21 0.5 22 0.08 23 -0.17 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.28 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.65 50 0.15 51 0.42 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.65 7 -0.36 8 -0.73 9 -0.91 > 12 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 4 10 11 12 13 hydrophobe 6 14 16 17 20 22 24 rings 6 25 26 27 28 29 30 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0395F8CE00000001 > 95.3526 > 50.766 > 10032420 55 18339355271647565188 12166972 35 17608076577361425571 12522641 24 18131354146615324883 12788726 201 18200043832935796352 13402501 40 18339366369747826170 13617811 41 17895186676509711405 13726171 33 17749406887172895517 13751561 76 18130780175744121466 14787075 74 18410579461435532342 14931854 50 18339091401651656054 14932702 115 18119556433450545364 15322687 12 18187365419610211669 17492 54 18336838528359825316 18608769 82 18040726883510958067 19311894 1 16683174934013124638 20511986 3 16588020259860314254 20554085 129 18260817190482333367 20642791 35 18341599392544547177 20715895 44 17894917291143011638 23559900 14 18409164450453918501 27425 322 15792308110012501236 35225 105 15833373984989685954 437795 51 18271527601672876236 508706 21 18120091942404497594 5171179 24 17912086354395107198 6823239 73 18412256268006843481 > 617.22 13.67 4.58 2.66 13.41 0.27 0.68 -3.84 -12.48 -2.61 4.38 -2.61 -1.2 2.97 > 1270.654 > 357.3 > 2 5 10 $$$$