69221197 -OEChem-04182402523D 44 46 0 0 0 0 0 0 0999 V2000 -5.2894 -0.6077 -1.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -0.0399 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 1.2126 -0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 0.1189 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 2.5239 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 1.1993 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -0.0024 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -1.1941 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 -1.0787 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 1.1371 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 3.2562 -1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5179 3.4381 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 0.7859 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 -2.4516 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 -2.2498 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 -3.6054 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 0.2447 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -3.5040 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 1.0018 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 -0.0806 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 0.6767 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 0.1352 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6602 -0.9163 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 2.3543 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 1.6733 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 1.8317 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 -0.8156 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 4.1886 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 2.6325 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 3.5028 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 2.9450 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 4.3714 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 3.6925 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -2.5772 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 -2.1978 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 -4.5789 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 0.0746 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 -4.3999 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 1.4208 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 0.8448 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 -0.0945 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0722 -1.3252 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2386 -0.0169 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 -1.6922 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 69221197 > 0.8 > 1 44 25 14 16 36 22 30 3 5 6 39 27 35 38 13 23 11 8 29 37 15 33 40 21 20 28 26 31 32 43 19 12 9 42 10 18 7 2 41 34 24 4 17 > 29 1 -0.36 10 0.51 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 0.08 21 -0.15 22 -0.15 23 0.28 27 0.4 3 -0.62 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 0.14 6 0.48 7 0.41 9 0.31 > 5 > 8 1 1 acceptor 1 2 donor 3 2 3 7 cation 3 3 4 6 cation 3 5 11 12 hydrophobe 6 13 17 19 20 21 22 rings 6 3 4 6 7 8 9 rings 6 8 9 14 15 16 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 04203B4D00000001 > 79.9019 > 40.768 > 10090160 65 18336828688052199640 10595046 47 18342737434276729101 10693767 8 18201167538436741670 10912923 1 17989492922515524169 11135609 187 18267015236650347881 12107183 9 17766571153267983569 12236239 1 17917712378989041321 12596602 18 17274533239637867002 12616971 3 18200883885583972521 12730499 353 18335994163079246152 12788726 201 17417828209973151753 13009979 54 17701266811086957122 13140716 1 18337956804836900354 13167823 11 18273216366034428139 13533116 47 18342174475574838435 13631057 29 17983011447604544471 13911987 19 18045513155498909285 13955234 65 18410857663842017664 15250474 111 18201714051239019127 15842332 3 17987813907898363721 17138139 8 17771042085358471383 17818456 19 17484815817881925193 17844677 252 18337394838304772349 17857418 61 18272082748087432259 1813 80 18055085254858983486 18681886 176 17704353260669863446 18785283 64 18260556632228391360 19319366 153 18199741608407686998 19377110 9 17988925582931336451 20028762 73 18201431420320650279 20645477 70 18260541212752473295 21049683 271 18188791448459793846 21054139 6 18271801384283895462 21065201 7 16009040470783456521 21709351 56 18338799987988831053 2255824 54 18411707556402816286 23557571 272 17023179388702568565 23559900 14 18041287611842297424 23598288 3 17630601220092207357 23845131 108 18120931965388218650 23929065 36 17119720113579364976 24771293 8 18343581807983511626 25147074 1 18059581261295235513 312423 11 18131074805472319233 314194 84 18265059028833065154 4015057 19 18335424556359156553 4098825 35 18335973187630227669 474 4 18336829800754560872 5312544 6 18341612645996153119 602551 16 15769477794928773975 6025842 7 18409726287582918478 6034566 193 17537170511368663628 6327066 14 17900261111471422148 67856867 119 18271802410854906281 9709674 26 18261681367872198859 > 452.52 12.86 4.01 1.25 20.22 0.75 0 0.33 -2.47 -8.84 -0.1 1.69 -0.58 -1.7 > 975.061 > 249.2 > 2 5 10 $$$$