54680432 -OEChem-04262409423D 36 38 0 0 0 0 0 0 0999 V2000 1.0787 -2.4350 -0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 2.2289 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 0.9827 0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -0.2896 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 -1.4302 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.0891 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -1.2913 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 1.1434 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 2.1610 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 0.0262 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 -0.4215 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -2.6632 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -1.6556 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 -2.7752 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 0.2309 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 -0.0694 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 2.5715 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 0.3399 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 0.0395 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 0.2442 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 3.1519 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 1.9628 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 2.9892 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 0.4125 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -3.5657 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 -1.7378 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -3.7370 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 0.3083 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 -0.2283 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 2.4304 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.1920 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 0.4995 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -0.0348 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2314 0.3291 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4467 3.4473 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 3.3403 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 54680432 > 0.6 > 1 8 3 6 7 5 4 2 > 34 1 -0.53 10 0.03 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.29 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.45 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.12 5 0.03 6 -0.01 7 0.05 8 0.62 9 0.44 > 3 > 6 1 1 donor 1 2 acceptor 1 21 hydrophobe 6 10 15 16 18 19 20 rings 6 3 4 5 6 7 8 rings 6 4 5 11 12 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03425B7000000001 > 69.8223 > 30.469 > 10319926 262 18270377448992613818 10411042 1 17978510059505880291 10493431 412 18199199390873807633 10498660 4 18340773646042576800 11132069 177 18200881767537646691 12107183 9 17900529087396796962 12173636 292 18194680367728681237 12236239 1 17967249823944944770 12293681 160 17700401495399760313 12293681 4 18042135400486644987 12390115 104 18200044923773581017 12403259 226 18199181987196299347 12403259 415 18131349722313719456 12553582 1 18338236088974588611 12788726 201 18261386771923562011 13052359 8 18408881802887305905 13140716 1 18124318461170367179 13583140 156 17917135140360025114 13862211 1 18269271425324848463 16752209 62 18409722976047211946 16945 1 18411981386147920467 17357779 13 18200580518905649197 173720 79 18041828499050112913 17804303 29 18271246139459449187 19141452 34 17416975104476887767 200 152 16878216550255164458 20028762 73 17627517369144649399 20510252 161 18273217512458283328 20602899 9 15410596061298046861 20739085 24 17833296455297893147 20871999 31 18410578391957013948 21029758 27 18192722361005487387 21065201 7 18342178873600594746 21267235 1 18268439112482014131 22182313 1 18200044936331188447 22907989 373 18335417997817865445 2297311 6 18271539696559133966 2334 1 17764307636609245955 23366157 5 17756984876114869056 23402539 116 18270958054544271054 23419403 2 17345458461537840097 23557571 272 18272941522492451956 23559900 14 18201164235616751342 23566358 2 18270687446240793503 2748010 2 18124047740818048047 3268164 11 18272085015365570973 335352 9 18341051917168597367 350125 39 18339084890423836073 352729 6 18053100614811556587 394222 165 17609214550700711073 5104073 3 18342735196593357682 559249 180 18262797355374564138 573450 72 18260539014108954754 58779409 54 18341040883218181389 68521 5 18338517542518342383 77492 1 17894349995294102818 > 415.45 8.91 3.22 0.98 7.3 0.58 -0.06 1.24 -0.63 -5.54 -0.44 0.87 0.19 0.21 > 910.407 > 223.9 > 2 5 10 $$$$