64542879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 21 21 21 11 13 20 20 16 20 18 21 8 17 26 9 11 9 10 22 13 23 24 25 12 14 15 27 16 28 19 29 18 30 31 32 19 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 6 9 10 22 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.888 -3.1971 -1.6952 -2.9946 -4.4206 4.4197 1.9507 4.3343 3.252 4.2152 1.1469 -0.2887 3.4173 -0.961 -1.0044 -2.3491 5.1043 -3.0648 -2.3925 -2.2847 -5.0757 5.2943 3.3091 5.08 4.1646 4.9488 4.3307 -0.3901 -0.5403 5.1683 6.1276 4.5661 -2.8826 -1.5546 -6.1479 -4.9457 -4.7705 -2.548 3.5256 3.178 1.4572 -0.8779 1.1817 -0.0152 0.5642 -0.4337 1.7128 -1.0458 -0.9987 -1.7721 0.2181 -2.1704 0.2631 0.2909 -0.9086 -2.1254 2.6239 -2.1199 0.0794 2.3075 2.3837 1.3118 2.0519 -2.3177 1.1151 -3.1437 0.7647 0.0757 -0.6526 -3.0729 2.4654 -1.9095 -2.8199 -2.5511 0.6452 -0.6053 0.9284 0.2375 -0.2526 -1.1228 0.1322 0.2199 0.3311 1.247 0.2732 0.1382 0.6196 0.2534 -0.1076 0.1227 -2.0368 -0.123 -0.2381 -0.1594 -0.5028 0.4488 1.0814 1.1945 2.2657 -1.0659 0.8101 0.4783 -0.235 -3.0218 -1.7108 -2.1728 -0.4341 -0.961 -0.576 0.3296 -1.4623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D8D89F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.4913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18334861666213588834 10498660 4 18411696573802402696 10608611 8 18340762654962524370 10670039 82 18334868225182583364 10871710 139 18334022695907967821 12107183 9 17758385276108638978 12173636 292 18411410687783386079 12390115 104 18129677292102976185 12403260 363 18261382309305101378 12788726 201 18335132107630559627 13140716 1 17903069272283130618 14787075 74 18042121127983428171 14790565 3 17982734078675039537 15196674 1 18410851045018189995 15442244 35 18193269694294439762 15961568 22 18123466352787127892 17492 89 18338511928780705307 17834072 32 18122623860143340593 18186145 218 17988650705203785714 19427546 62 17617657653921300329 20510252 161 18342453721221046547 21029758 27 18339361993677389443 21049683 271 17972320883347029255 21267235 1 18410858754722324418 21641784 216 18260553333356256085 21652331 79 18340482365212054146 22122407 14 15430039889564204444 221357 26 18201443605605831988 22393880 68 18342178830656047204 22907989 373 18339629050279913909 2297311 6 18270975638245687551 23352939 185 18130789027117726769 23366157 5 18044377119353255066 23402539 116 18272078440367272367 235170 7 17489316303984579316 23557571 272 18272098209494665140 23558518 356 18190459355527512883 23559900 14 17984414131898734406 312423 11 18187644657268111946 350125 39 18338232661506231930 352729 6 17911230625237276131 46194498 28 17774452689139665972 474 4 17603870039711071574 5104073 3 18409163286058625035 5281201 14 17774733030081258804 532947 4 17764861790527862313 53777708 50 18264768761810158907 633830 44 14549011100299277490 68521 5 18411417341193960607 7097593 13 17684352976130022954 7164475 11 18411693253724176030 9709674 26 18339924818296674042 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.77 10.39 3.43 1.06 3.32 2.48 -0.37 0.88 -2.69 -3.07 0.36 1.61 0.24 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 829.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 28 11 39 18 30 7 41 38 9 49 45 47 8 42 35 20 5 14 26 37 44 4 19 51 22 17 6 33 25 48 23 40 21 36 29 31 34 15 12 46 27 24 43 50 10 32 3 16 2 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 11 0.33 12 0.05 13 -0.11 14 -0.15 15 -0.15 16 0.08 17 0.27 18 0.08 19 -0.15 2 -0.34 20 0.96 21 0.28 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.34 33 0.15 4 -0.36 5 -0.36 6 -0.9 7 -0.57 8 0.45 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 5 1 7 9 11 13 rings 6 12 14 15 16 18 19 rings 21 1 0 1 0 0 0 0 1 1