54676646 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 45 46 47 48 49 17 17 8 8 8 8 8 8 8 7 7 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 1 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 20 21 21 21 23 24 24 25 25 25 26 27 27 27 20 20 14 22 15 39 17 40 19 42 22 23 26 13 23 34 24 26 46 13 15 16 28 14 29 20 21 17 30 19 22 18 31 19 32 33 35 36 37 38 24 25 41 43 44 45 27 47 48 49 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 15 16 28 1 1 13 10 12 14 29 1 1 14 3 13 20 21 1 1 15 4 12 17 30 1 1 17 5 18 15 31 2 1 24 11 23 25 41 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 42 43 44 45 46 47 48 49 2.2498 4.2522 2.4363 -0.3004 -0.73 2.0853 3.3895 -1.9776 -4.0292 -0.4917 -4.032 1.0942 0.643 1.8218 -0.0423 1.7391 0.3625 0.7125 1.543 2.9235 1.3715 2.5967 -1.7184 -2.7205 -2.6502 -4.5775 -5.951 1.878 0.2951 -0.982 1.2058 -0.2067 1.2398 -0.3633 3.3705 2.175 0.862 0.6685 0.5176 -0.4532 -2.5026 2.5235 -3.393 -1.6596 -2.8438 -4.5506 -6.5584 -6.4464 -5.8636 -2.5016 -2.7511 -1.0543 1.2881 3.8739 2.9196 0.6654 -1.771 1.1547 -0.8614 -1.1726 0.6945 -0.7679 -1.6326 1.6016 1.1999 3.0726 3.4725 2.459 -1.767 -3.0485 0.2745 -1.3617 -1.395 -2.7189 0.0898 0.0375 0.7112 -1.125 1.4539 3.2678 3.6541 4.4347 -0.563 -0.8075 -3.6812 -3.5802 -2.9977 1.437 4.8042 -0.5763 2.1967 -2.7544 -2.8682 -3.5638 -1.9806 -0.7308 1.0043 -0.1888 -2.5952 -0.4949 1.1164 -2.6228 -1.628 2.176 2.1916 -1.1849 0.6271 0.3468 0.5415 -0.7232 -0.5519 -0.0647 -1.2526 0.5462 -1.1796 0.2521 0.9908 -1.1307 0.3296 1.341 -0.0552 1.0911 1.8362 0.3553 -0.2581 -1.4924 -1.5254 -0.7092 -1.8539 0.8248 0.2269 1.3093 -1.3987 0.7172 -0.4795 1.1704 -3.127 -1.5684 1.7874 2.6499 2.6402 2.278 1.1654 0.2082 0.2288 -0.1332 -1.3242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03424CA600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11640471 11 17416966312725811435 12156800 1 16548115469457563365 12633257 1 17388231680093047609 12788726 201 17972605376800077746 13134695 92 18129958805096069270 13965767 371 18124571318563772008 14022347 108 18114186285083977451 14178342 30 18048027768634869459 14347329 18 16516519981517102911 14790565 3 18119533390914715116 15210252 30 17823156582339718828 15238133 3 17095518449264181433 15420108 30 17983558986792976616 1601671 61 18337396045005823040 16945 1 18124870411802278850 17357779 13 18268990878002311271 17492 89 18267026236014646295 20600515 1 17749385996662405514 20739085 24 18190169268998870704 21285901 2 17983874288684607271 21860390 5 18411418457737700023 22182313 1 18127390290969317922 23419403 2 18058720287655502384 23557571 272 18124324796585135238 23559900 14 18189065334034762963 2748010 2 17832661955500416836 3052486 1 17678458558865295605 3610482 184 15226826277534439756 3797600 57 16308535635566839881 508706 21 17895746306664090837 81228 2 17906199268497422142 9709674 26 18337677537447701115 9971528 1 18411699876895873975 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.34 7.48 4.54 2.07 10.85 2.94 0.38 -4.55 -1.07 -2.15 0.4 -1.2 0.37 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 39 32 49 45 19 24 9 26 11 43 12 20 16 35 22 18 41 5 52 53 48 28 7 42 30 25 46 50 23 36 17 4 14 13 47 10 38 44 21 29 51 37 6 27 33 15 8 34 2 3 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.29 10 -0.73 11 -0.73 12 0.14 13 0.3 14 0.28 15 0.28 16 -0.12 17 0.28 18 0.14 19 -0.06 2 -0.29 20 0.58 22 0.71 23 0.57 24 0.36 26 0.57 27 0.06 3 -0.43 34 0.37 39 0.4 4 -0.68 40 0.4 42 0.45 46 0.37 5 -0.68 6 -0.53 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 11 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 15 16 17 18 19 rings 6 3 12 13 14 16 22 rings 27 6 5 1 0 0 0 0 1 20