5646 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 8 8 8 8 8 8 8 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 2 3 3 4 5 5 6 7 8 8 8 8 9 9 10 11 12 12 12 13 14 14 14 15 16 16 18 18 19 19 21 22 23 23 23 24 24 24 25 25 25 10 13 11 15 34 17 20 38 21 22 9 10 11 14 13 15 16 12 17 21 26 18 27 28 29 19 17 30 20 22 20 23 24 25 31 32 33 35 36 37 39 40 41 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 11 14 3 1 12 11 17 21 26 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 38 39 40 41 -0.5714 1.7295 -0.6138 4.1423 -4.643 4.311 -4.3363 0.744 -0.6495 0.729 1.8717 3.2297 -1.3587 0.952 -1.2784 1.7985 3.1377 -2.6896 -2.6265 -3.3256 4.1829 -3.3925 -3.337 4.9773 -2.9834 3.6503 0.984 1.8943 0.1469 1.721 -3.8507 -4.0728 -2.6497 0.3208 5.6327 4.3068 5.5933 -5.0243 -2.2164 -2.6379 -3.8625 1.7446 -1.7759 -2.9301 2.1344 -0.6784 0.1925 1.9107 -0.1908 -0.5523 1.2928 -0.7789 -0.0914 0.6231 -0.4642 -1.7816 2.0642 1.4259 0.6196 -1.8094 -0.6191 -0.4833 1.8636 -3.1229 -1.7426 3.1497 -0.4405 -1.5391 -0.0421 -0.0344 3.1147 -3.3437 -3.1177 -3.9456 -2.7348 -1.6168 -2.5904 -1.9433 0.2112 3.6677 2.946 3.7966 0.3047 -0.675 0.6505 0.3718 -0.6398 -1.9258 -1.2758 0.8605 0.4419 0.5457 0.0315 0.1822 0.1753 2.3535 0.3587 0.3308 0.3157 -0.1871 -0.012 -0.2822 -0.906 -0.4625 -0.1143 -0.6886 0.2464 1.1347 2.5637 2.7204 2.9623 0.0798 0.8267 -0.9256 -0.3372 0.8249 0.1769 -0.5321 -1.5698 -0.7036 -0.3338 1.2633 0.3322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000160E00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.2136 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.024 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18261382313731826997 10863032 1 18411699859404599622 10967382 1 18194394490431233665 11578080 2 17417518228607537552 12173636 292 18335696161268977095 12403259 226 18270398429021650051 13140716 1 18264483997352509041 13944108 23 16893413677757922717 14251751 93 18411132533016718751 14251757 17 18272097045500745902 14790565 3 17908435653420898313 15196674 1 18412544340105957336 16752209 62 18337098025825586011 16945 1 18190747620503958032 18186145 218 18342177747712423992 19591789 44 18193839241364775553 200 152 17060622161916973990 20510252 161 18412539942692754681 20600515 1 18125694860850255768 20645477 70 17632584868196692276 20691752 17 17313099765786994688 20775438 99 17123057006688455095 20871999 31 18410299107360694790 221357 26 18342454855113329623 221490 88 18341055219782085442 22182313 1 18200312251090588472 22393880 68 18412552020151243158 23402539 116 18339640019557789830 23557571 272 18192146216384667865 23559900 14 18271523105522391138 2748010 2 18196648716484618912 3004659 81 18261678061364877614 335352 9 18267584615647221388 350125 39 18339085887430800465 4058900 60 17754176376237445061 4280585 95 17623584047153996574 474 4 17095246942674579868 5104073 3 18341893012992433082 5283173 99 18411418397867036064 59554788 281 17242153864009486288 7399639 24 17697305583992843920 9709674 26 18341610472726799004 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.4 8.8 3.2 1.19 3.25 0.11 -0.24 -0.2 3.84 -2.47 -0.04 0.7 0.06 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1050.681 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 17 16 18 2 9 14 1 7 10 5 11 15 3 12 8 13 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.16 10 -0.06 11 0.45 12 0.18 13 0.08 15 0.08 16 -0.14 17 0.49 18 0.09 19 -0.14 2 -0.57 20 0.08 21 0.45 22 0.42 23 0.14 24 0.06 25 0.06 3 -0.53 30 0.15 34 0.45 38 0.45 4 -0.57 5 -0.53 6 -0.57 7 -0.57 8 0.34 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 12 anion 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 1 8 9 10 13 rings 6 8 10 11 12 16 17 rings 6 9 13 15 18 19 20 rings 25 2 0 2 0 0 0 0 1 147