132857 -OEChem-05062402343D 79 82 0 1 0 0 0 0 0999 V2000 -1.0158 -1.3877 -1.5362 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 3.8931 0.2306 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3549 -2.6343 -2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -0.1143 -2.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1252 1.9831 -1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 2.8846 1.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 3.6866 -1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 0.9186 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 -1.3140 -1.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -1.1710 -0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 3.6335 0.9042 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 -1.5894 0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6031 -1.7830 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 -1.8381 1.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8164 -0.3668 -0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6050 -2.8249 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -0.5162 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0075 -2.9783 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -1.5071 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 -3.0696 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -0.6337 2.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 2.0093 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -2.4902 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -0.0381 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 3.2584 -0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8143 -2.4580 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 0.0255 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 3.0459 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 4.2419 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 -1.0779 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 -0.6825 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 -1.3822 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 5.4167 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -0.5952 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -0.3480 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -1.2951 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 -0.9016 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 -1.9728 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 -0.4608 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -2.6717 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -3.7339 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 -0.5737 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 0.3235 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 -3.9587 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 -2.8890 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -2.4146 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -0.6446 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -2.9848 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -3.2374 3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 -3.9791 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 0.3278 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.8697 3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -0.4862 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 1.0395 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 -2.4666 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 -3.4220 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 0.8166 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 0.0265 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 4.0620 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -3.2814 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -2.6128 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 0.0916 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 0.9348 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 2.7990 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 2.1710 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 2.9877 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 4.5533 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 5.1131 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 4.4990 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 -1.6863 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 5.2867 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 6.2107 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 5.6402 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7736 -0.2888 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 0.5815 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -1.1548 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -0.2106 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8277 -1.5321 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4930 -0.8330 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 29 1 0 0 0 0 2 33 1 0 0 0 0 5 22 2 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 54 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 11 25 1 0 0 0 0 11 66 1 0 0 0 0 11 67 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 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 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 37 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 37 2 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 M END > 132857 > 1.2 > 2 48 102 66 122 54 84 78 110 128 47 126 93 121 55 58 113 104 43 67 88 35 96 4 20 24 120 79 57 25 101 27 36 91 44 76 29 108 7 129 74 52 114 46 97 124 130 89 85 105 10 6 40 86 134 73 117 11 98 63 125 26 115 123 80 127 22 70 71 45 100 75 112 90 31 33 18 17 133 92 49 16 23 32 12 119 38 62 42 34 94 72 68 132 1 61 118 9 82 5 95 41 107 60 51 83 131 65 50 111 37 30 135 81 14 21 56 109 8 116 106 59 3 103 64 28 69 87 15 19 77 53 39 13 99 > 35 1 1.33 10 -0.84 11 -0.99 15 0.3 19 0.11 2 1.09 22 0.57 23 0.36 24 0.36 25 0.33 26 0.37 27 0.37 29 0.11 3 -0.65 30 0.1 31 -0.14 32 -0.15 33 0.11 34 -0.15 35 0.14 36 -0.15 37 -0.15 4 -0.65 5 -0.57 54 0.37 6 -0.65 66 0.36 67 0.36 7 -0.65 70 0.15 74 0.15 78 0.15 79 0.15 8 -0.73 9 -0.85 > 12.2 > 13 1 10 cation 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 13 20 21 hydrophobe 6 30 31 32 34 36 37 rings 6 9 10 23 24 26 27 rings 7 12 13 14 15 16 17 18 rings > 37 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 000206F900000002 > 120.9159 > 66.008 > 10675989 125 16822765644609889805 11456790 92 18115327643664549323 12107698 1 18334856147011847051 12422481 6 17988641934580042752 12596602 18 17822008697312795850 12608794 3 18267048144699885099 12660671 118 18056213589674965732 13560911 43 18336827605736194434 14068700 675 17895197765957039407 14725015 67 18334293185017432177 14856354 85 18337117864301515462 14955137 171 18411422838926374374 150020 26 18196930182940551745 15264996 44 18057616549748746620 15419008 47 18202844348943933816 15775530 1 17339021645580766254 15968369 153 18201146729278045528 16067690 210 18191006938193158808 17627616 140 17978792642399115108 19611394 137 18410291403012253384 20721686 56 18340474664626180468 20764821 26 18411990177856701029 21033648 144 17203032059230229486 21033648 29 17774706581240263754 21458453 9 18271513257305300632 21792961 116 17632015227607792478 22956985 138 17468211371684961315 23522609 53 16516835575540433630 23559900 14 17678180601682941847 3383291 50 18412257312485664855 373842 8 18411697712296147528 376196 1 17477474310128984277 4616759 239 17967808371483165490 469060 322 18341065033729473546 484985 159 14635167715392733145 508706 21 18270391681581035952 9981440 41 18196649601875999647 > 719.87 14.49 5.89 2.02 20.73 9.88 0.68 -10.37 4.05 -2.17 0.5 -0.62 -0.94 1.92 > 1484.386 > 418.6 > 2 5 10 $$$$