63230480 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 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 8 13 21 5 7 8 10 36 37 6 22 23 11 24 25 10 12 9 13 15 14 26 27 28 16 29 18 17 30 19 31 17 32 33 20 34 20 35 38 39 40 41 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 -0.0731 2.0343 -0.6326 -2.2184 -0.1472 -0.1387 -2.0694 0.2329 1.6724 -2.8199 0.3949 -2.6836 2.517 -4.1846 2.1856 -4.0484 -4.7989 3.8749 3.5435 4.3883 2.9709 0.8564 -0.773 0.451 -1.1604 0.3677 1.4308 -0.2078 -2.1123 -4.7814 1.5407 -4.5262 -5.8614 4.5913 3.9435 -2.785 -1.2626 5.4456 2.4158 3.4035 3.7354 -1.0694 -2.0737 0.1393 0.9581 0.9333 2.4228 -0.1459 -0.3829 -0.0877 0.2598 3.2697 -0.8341 -0.9432 -0.0227 1.0658 -1.1167 -0.711 -0.6454 1.3638 0.5083 -2.8884 0.6145 0.7639 2.6332 2.7506 4.3308 3.003 3.13 -1.17 0.2874 1.7338 -1.6554 -0.9317 -1.2609 2.2605 1.2607 1.2778 0.7411 -3.7424 -2.3603 -3.2952 -1.729 0.6724 0.2555 -2.0026 1.3501 1.0277 0.1718 -0.7549 -0.6234 -0.9316 2.1744 1.2182 0.0838 -0.9889 -1.2165 1.161 0.0574 0.1978 -1.1024 -0.3953 1.3743 1.6456 2.2342 0.1325 0.7984 1.9076 2.4064 3.0774 2.0795 -1.8429 -1.7815 1.9741 0.0125 0.7306 -1.5665 -2.7841 -1.9292 -0.3076 1.7766 2.231 0.7037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C4D21000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18262798592055821107 11370993 70 17676488384067437307 12236239 1 18343304769085570942 12553582 1 17917711305500366487 12788726 201 18056768632751772393 13009979 54 18053382102979111506 13134695 92 18270945891428821633 13583140 156 18339636871273123039 14251757 17 17386558060002016591 14289901 80 18259984890028639151 14787075 74 18194127536691529914 14955137 171 17059235780717382753 15375462 189 18413387661240342579 15375462 6 17967254208299582319 15420108 30 15389210195034252896 1601671 61 17345769507549025577 16945 1 18187094974104281252 1813 80 17418102034880235105 18222031 100 17418368104172725783 18785283 64 17980760763939251801 19078846 21 18131075904989501545 200 152 18409450275836230598 20600515 1 17203324554855196546 20645477 70 18260829271904135926 229495 10 18188473736121573966 23402539 116 17418381281185410452 23419403 2 17545549602127108872 23559900 14 17822284656945064422 23598288 3 17985264079998040377 312423 11 18197793115327457470 5104073 3 17749106664837725633 69090 78 17313104180807575187 7495541 125 18268434718867061803 81228 2 17699864925008415545 9709674 26 17530971284517529195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 8.28 2.48 1.78 3.17 0.89 -0.08 -2.7 0.91 -1.9 -1.99 0.3 0.61 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 865.846 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 56 40 63 15 38 49 13 59 28 14 55 48 32 39 10 64 31 42 20 47 61 43 37 33 57 36 52 8 44 21 53 45 30 24 35 23 62 60 50 17 7 51 29 18 25 41 27 22 34 46 54 11 58 5 3 26 9 1 19 16 6 4 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.1 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 4 -0.9 5 0.3 7 0.12 8 0.54 9 0.09 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 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 6 7 10 12 14 16 17 rings 6 9 13 15 18 19 20 rings 21 0 0 0 0 0 0 0 1 1