21002801 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 38 39 40 41 42 43 44 8 7 7 7 7 6 6 6 6 6 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 20 24 6 7 10 8 9 11 10 21 15 21 8 25 26 9 27 28 29 30 31 32 12 13 14 15 16 17 33 18 34 19 20 35 22 36 22 37 23 38 23 39 40 41 42 43 44 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 -3.8952 0.0463 2.4996 -0.9654 -3.3613 0.7043 0.9163 1.5939 1.7995 -1.1209 3.8154 -2.3554 4.1433 4.8077 -3.4808 -2.4925 5.4634 6.1278 -4.7339 -3.7567 -2.1103 6.4556 -4.8785 -5.2223 1.2792 -0.0434 0.312 1.5373 0.9632 2.1242 2.4874 1.1756 3.407 4.5766 -1.6291 5.7192 6.9012 -5.6272 -2.0208 7.4836 -5.8947 -5.1446 -5.7009 -5.8237 -2.804 0.3874 -0.9773 2.4948 2.6978 0.0284 0.4962 -1.2065 -0.747 1.1578 -0.5788 0.5211 0.1887 -0.9471 1.3588 -0.8777 0.5878 -0.5479 0.758 -1.4512 3.1931 0.2196 -0.6322 -3.32 0.8911 -0.1965 0.5947 1.3961 -2.0752 -1.4555 -0.6274 -1.6214 0.5019 -1.5565 -1.5363 1.186 -0.8372 1.3778 4.2724 0.5298 -1.0045 -4.4122 -3.0246 -3.0496 -0.1103 0.1964 0.2382 0.1565 -0.0021 -1.0729 1.3784 -0.8907 1.5022 0.1288 0.0298 0.0374 -1.0879 0.9384 -0.0274 0.01 -1.2971 0.7292 -0.1195 -0.0825 0.0884 -0.3887 -0.1474 -0.2073 -1.4258 -1.8434 2.2881 1.2889 -0.661 -1.8171 2.3463 1.7271 -1.8196 1.8082 0.0641 -2.1669 1.4347 -0.1715 0.1084 -0.5518 -0.2207 -0.217 -1.1472 0.6673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01407A3100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.9697 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17845640470284071209 10411042 1 18267020755846898999 10595046 47 18333732425307395146 10906281 52 18128829555837714613 10912923 1 18040433270476198776 11056379 131 18340495482026273943 11963148 33 18342451577885861838 12107183 9 17469032268683194400 12236239 1 17821729407625138858 12616971 3 17604153640506507956 12788726 201 18335134251014094393 13631057 29 18410853287107202043 13690498 29 18042115618067927647 13782708 43 17703518701411876254 14114206 34 18115846634153273047 14251757 5 18262520411092770971 14341114 328 18260551078756725240 14528608 73 18186807998023505340 15250474 111 18189041024061178962 16087824 20 18338233770926709645 17138139 8 17750785739252671747 17349148 13 16877949317363575080 17980427 23 18041572372643342740 19377110 9 18187366493705567904 19427546 20 18334575729108989189 200 152 17748827410216337404 20511986 3 17822560638458039516 21033648 29 16773217505907060024 21033650 10 18120963636799124380 21054139 6 18186516622873429506 21267235 1 18410295856819622363 21792961 116 17418099785556659646 21796203 349 17904234712229002627 2297311 6 18272093794358033221 2303208 19 17418382389497937038 23175994 123 16702299053096994185 23402539 116 18333448742242799238 23557571 272 18130795507865115004 23559900 14 18341322366605985233 238078 22 18410293623025054977 329604 57 18335986479425191822 335352 9 18410851080617248543 34797466 226 18060146440215611036 4015057 19 15792024423117181172 4325135 7 18333733498780206908 474 4 17385737889290528772 6700243 42 17914085107599529220 67856867 119 18260834851377870708 6823239 73 18272076228010540720 7495541 125 18343862243071818936 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 468.12 14.36 2.77 1.07 12.73 0.26 0.08 -4.92 -1.41 -5.91 -0.03 1.3 -0.08 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1025.397 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 11 6 7 3 5 9 1 4 10 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.41 11 0.1 13 -0.15 14 -0.15 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 0.08 21 0.47 22 -0.15 23 -0.15 24 0.28 3 -0.84 33 0.15 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 -0.62 6 0.37 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 cation 3 2 4 10 cation 3 4 5 21 cation 6 11 13 14 17 18 22 rings 6 12 15 16 19 20 23 rings 6 2 3 6 7 8 9 rings 6 4 5 10 12 15 21 rings 24 0 0 0 0 0 0 0 1 1