73213689 -OEChem-05072414423D 63 66 0 1 0 0 0 0 0999 V2000 -1.1118 2.1292 0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -2.4401 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 2.7722 0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -2.3983 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 -0.5585 -0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -0.0179 -0.7335 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6672 0.7155 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 0.5165 0.6385 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1573 0.5897 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 -0.0840 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 0.4012 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 1.9790 0.2732 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4327 -1.4936 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 -1.0971 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 -1.8063 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 -0.1223 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 0.2634 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 2.2445 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 0.4174 2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 0.8579 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 2.4207 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 -1.4630 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -2.4614 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 0.5376 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 -0.8135 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -1.8087 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 1.5802 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7181 -1.2178 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4074 1.1397 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -0.1494 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4055 -0.6331 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 0.0804 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 0.4908 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 1.6603 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -1.1471 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -0.0333 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3195 0.8408 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 0.8768 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 2.6880 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 -1.2380 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1525 -1.5618 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -1.4983 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 -2.8853 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 0.5390 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7779 -0.8185 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5980 0.7403 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 2.5094 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 2.7363 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 2.6799 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 0.6572 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 1.1162 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.5971 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 1.7592 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 2.4776 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 3.4166 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 -2.2261 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 -3.5102 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 -2.8584 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 -3.3055 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1653 1.9161 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4414 -0.9789 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 -1.3502 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3476 0.3505 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 2 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 73213689 > 0.8 > 2 7 16 10 37 34 13 17 3 9 24 32 20 15 4 27 12 25 21 29 22 23 19 33 36 31 18 5 11 14 1 6 30 8 35 28 26 > 27 1 -0.36 12 0.28 13 -0.28 15 0.14 16 -0.14 2 -0.53 20 0.08 22 0.08 23 -0.3 24 0.09 25 0.09 26 -0.15 27 0.47 28 0.47 29 -0.14 3 -0.57 30 0.09 31 0.28 4 -0.57 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.45 6 0.14 60 0.15 8 0.14 > 5.6 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 17 18 hydrophobe 5 1 8 12 16 20 rings 6 16 20 22 24 25 26 rings 6 24 25 27 28 29 30 rings 6 6 7 11 13 14 15 rings > 31 > 2 > 1 > 0 > 0 > 0 > 1 > 5 > 045D26F900000002 > 105.5892 > 50.877 > 10595046 47 18408606972193490000 10906281 52 18268450017007846138 11524674 6 16200151010924335207 11578080 2 13253700551246972059 11719270 70 18272931605598218598 12236239 1 17894349977539370240 12516196 113 17561082505655196848 12788726 201 18271534104712279008 13533116 47 17676203542854010682 13617811 41 18335975432690484065 13668630 136 16343708746008620815 13782708 43 17489579100180336527 13811026 1 18271524213096822702 14068700 675 18201998850415038849 14117953 113 18410859867809288478 14347332 77 18342454850939921805 14790565 3 18336831887797157856 15082195 135 18262817254242968196 15131766 46 16300373806694167046 15183329 4 18410578383197962254 15301273 46 14261638317863639129 15419008 42 17982162314762191084 15439362 3 17315926738667705508 16087824 20 18339359653669942385 18608769 82 18334862770796150611 18681886 176 18337665421365733193 19319366 153 17604139368283530058 19958102 18 18259982639524091047 20511986 3 18334285496825460254 21236236 1 18412546483864662185 21267235 1 18411140282060802315 21279426 13 18269276751136341743 21285901 2 18339366262436863446 22149856 69 17774452589754050955 23522609 53 17985857940884612289 23559900 14 18270959179920726209 23576562 1 17823410686529004575 24771750 20 17682976739638124500 2838139 119 11386362685984318747 3004659 81 18335425651913439590 3009799 131 18040433312851092541 3178227 256 18335153007379012067 335352 9 18411698808118657687 34797466 226 17418379121117715968 350125 39 18411420609859375241 404807 14 17550403842816239102 4073 2 17823143479059305706 4325135 7 18408886248521179796 484989 97 18117841225998737483 5283173 99 18338237068258871400 59755656 215 18412542111545808791 > 608.62 18.55 2.6 1.23 2.79 0.15 0.02 -3.08 4.78 -0.06 0.25 -1.12 -0.01 -0.93 > 1320.477 > 333.3 > 2 5 10 $$$$