9571236 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 50 8 8 8 7 7 7 7 7 7 7 6 6 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 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 11 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 26 27 27 28 29 30 30 30 12 16 29 5 12 15 13 13 33 34 16 17 35 9 14 29 46 31 12 13 14 32 16 18 19 20 23 21 36 22 37 25 26 24 38 24 39 27 40 41 28 42 43 44 45 28 47 48 30 31 49 50 2 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 3 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 11 12 13 14 32 3 1 8 -1 9 14 16 11 2 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 50 -1.2512 0.9305 4.7811 -2.4647 -2.2278 -0.3684 0.5506 2.1611 3.1352 7.8532 -0.2929 -1.3574 -1.0024 0.9607 -3.71 0.8139 0.3553 -3.9693 -4.7212 0.0958 -5.2227 -5.9745 0.4291 -6.2253 -0.0942 0.0137 0.239 -0.0226 4.4327 5.3889 6.7641 -0.0588 -0.8439 0.5924 0.4961 -3.2464 -4.5663 -5.4192 -6.7555 0.6281 -7.2011 -0.2989 0.962 -0.1947 -0.7944 2.9232 0.2948 -0.1705 5.0358 5.3571 1.0112 0.1609 2.1532 1.5202 2.1668 3.3105 -0.8983 1.7457 0.8563 0.5044 2.2512 1.5089 2.5964 1.4454 0.9596 0.1368 -2.2589 0.2915 1.0549 -3.19 -0.2735 0.49 -2.633 -0.1742 -4.5275 -2.8007 -3.9704 -4.9178 1.1406 0.0391 0.3007 3.1771 3.5571 3.6194 -0.6638 0.1711 1.5637 -0.7914 0.5669 -1.9604 -0.6142 -5.2788 -2.3692 -3.6633 -2.0785 -0.0019 -4.2756 -5.9591 -0.9052 -0.0573 1.973 -2.0131 1.0077 0.0065 -1.1833 -2.144 0.0718 0.3048 0.0135 0.7782 0.11 0.8643 -1.1678 -0.0775 0.241 -0.7994 -0.2598 1.4433 -0.7221 0.734 1.6792 -0.486 -1.5931 0.7146 0.3865 2.1744 -1.9405 -0.9507 0.4054 -0.0042 0.4333 0.6462 -3.0053 -2.0413 1.0592 2.2382 -1.67 2.6135 -1.2368 -2.4146 0.8982 1.1447 2.5117 2.817 2.3321 -0.4807 -2.9815 -1.2214 0.4258 -1.0954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00920BA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.4312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18194945560552957738 102385 1 17763183536041012372 10653451 467 18339938008542218726 10906281 52 17823157669441905837 11135926 11 18411976932741413061 11421498 54 17274547520846763771 11488393 25 18124881153188828418 11524674 6 18343300392134198482 11578080 2 17026554756034185341 11991303 11 18335988678754584966 12156800 1 17698689787538748755 14674994 50 18128262374961523306 14863182 85 18336564754111855221 14866123 147 18339916125831207234 15775530 1 17686328772723554044 15849732 13 17967252018515302540 16728300 4 17606377896890019122 17980427 23 12468920823912607687 20028762 73 18272652398073843239 20197701 30 18409726266139821338 20567600 347 18409737235602495563 21583282 1 17533229793450206204 22224240 67 18202280316521843561 22956985 138 17972882445435936634 23559900 14 17617084816087344279 238918 7 18339940280236695603 255183 313 18339912805725866318 3383291 50 18200592489629232694 550186 7 16517064273278119604 563151 248 17632296795538337662 57527358 35 15768114288782853912 59755656 520 18342447179922427844 6669772 16 18272653411855190070 86090 222 18270139944968451951 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.49 12.44 5.21 1.76 10.33 8.07 0.13 -7.6 -4.92 0.91 1.86 -0.72 0.47 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1261.891 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 69 27 55 41 45 63 49 56 19 22 35 52 85 66 47 42 59 34 30 53 44 70 31 76 88 64 25 68 23 80 4 32 40 38 33 11 73 87 86 50 20 26 61 5 72 29 78 28 7 43 36 2 79 46 84 83 9 74 14 6 37 81 75 8 82 10 3 16 21 39 51 17 18 77 54 12 24 67 71 89 62 58 65 48 15 57 13 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 -0.56 11 0.18 12 0.57 13 0.44 14 0.39 15 0.12 16 0.63 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.26 31 0.36 33 0.4 34 0.4 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.11 40 0.15 41 0.15 42 0.15 46 0.37 47 0.15 48 0.15 5 -0.51 6 -0.85 7 -0.55 8 -0.51 9 -0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 3 5 6 13 cation 5 4 5 11 12 13 rings 6 15 18 19 21 22 24 rings 6 17 20 23 25 27 28 rings 31 1 0 1 1 1 0 0 1 43