68533397 -OEChem-04252411053D 57 60 0 1 0 0 0 0 0999 V2000 3.1820 -2.1423 1.0885 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -3.4972 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 3.0627 0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 0.0871 -0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -1.1830 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 1.8357 0.7754 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6849 2.8654 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 3.5981 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 4.1212 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 4.6047 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 1.3144 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 2.1263 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -1.0595 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 0.1239 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -2.1474 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 -0.8467 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -1.1826 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 1.1041 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -2.3178 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -3.2854 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -0.8097 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -3.3689 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 1.1334 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 0.1775 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -2.3941 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -1.0942 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 -1.0132 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 0.1875 -2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 1.0959 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 2.7954 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 1.9812 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 2.8236 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 4.1039 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 3.9129 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 4.8921 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 5.6083 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 4.6581 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 1.1235 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 2.1469 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 2.9334 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 2.4001 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.2448 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -0.4042 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 1.8469 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -4.1204 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 -1.5525 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -4.2591 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 1.8963 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7434 0.1949 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.3069 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 -0.2016 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 -1.9660 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 -1.9269 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3725 -0.9557 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 1.1208 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 0.1232 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 0.2379 -3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 68533397 > 1 > 1 18 28 13 39 14 30 38 23 34 29 35 32 37 5 7 33 10 25 24 22 15 12 4 21 26 27 36 16 11 17 20 3 9 19 31 6 8 2 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.81 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 6 0.27 7 0.27 8 0.27 > 8.4 > 9 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0415BC9500000001 > 79.5149 > 45.701 > 10190206 1 18335717035274240188 10675989 125 18263363753880866276 11513181 2 18056477236411437023 11646440 116 18338806722671923587 12156800 1 18123723414588538593 12293681 160 18335702783929309866 12403259 226 17830459745136661571 12788726 201 18410857655183751266 12954195 1 18340782442277718886 13540713 5 18114750335609375026 13947920 24 17895184524045196365 14114206 34 18197470984386080917 14251757 5 18410013230295576837 14347329 18 17460006579852817773 14466204 15 17403171994404969896 14681490 219 18412823582206407943 14931854 50 18336535041807715735 15210252 30 17897162640005534580 15420108 30 17902512580629724912 16752209 62 18410578358019106266 16988056 13 17907011039001894133 17138139 8 18055041334560539501 19319366 153 17765147272698796237 20642791 105 18263916662353243576 20739085 24 16680074311353690442 21285901 2 17845113851184967286 21641784 216 18261971681696777212 221357 26 18192711374432054943 23536364 44 18411418401871587293 23558518 356 18192162507523253818 23559900 14 18194409012253718716 23929065 36 18342443834538790160 25147074 1 18041565729188901610 266924 87 18411424968687100614 283562 15 18336273431028523906 3493558 16 17535197961923044956 50150288 127 17844245121515214309 5171179 24 17917422172386718184 57307002 19 17263559306962406096 59755656 520 18052553071111703940 6086070 43 18268145551989682451 7164475 11 18411147918143506542 7226269 152 18335985376045793126 > 559.26 9.9 5.67 1.6 2.3 3.52 -0.26 -1.68 -6.27 -6.05 2.75 -0.35 0.68 -1.95 > 1179.008 > 315.8 > 2 5 10 $$$$