70517022 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 8 8 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 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 7 31 7 4 6 7 17 5 18 19 8 20 21 9 10 11 22 12 23 13 24 14 25 15 26 15 27 16 28 29 30 32 33 34 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 4 6 7 17 3 1 8 5 22 11 14 25 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 0.838 -1.2817 -0.1809 0.4089 1.9159 -1.5357 -0.2947 2.7469 -1.8909 -2.4201 3.6305 -3.1307 -3.6599 4.4996 -4.0152 4.37 0.4903 0.2292 -0.0961 2.1265 2.2134 2.6084 -1.2122 -2.1846 3.7478 -3.4077 -4.3507 4.2804 5.5442 -4.981 0.7563 5.0476 3.3518 4.631 -2.218 -2.5829 -0.4936 -0.6395 -0.933 0.2049 -1.8598 0.1732 1.0222 0.0267 -0.0072 1.6615 0.6657 1.0366 1.4831 2.4602 0.122 0.2797 -1.4532 -1.8909 -1.0539 1.1581 1.1679 -0.6157 -1.0097 2.2973 0.5238 1.0414 0.7202 1.9798 -3.1037 3.1242 2.8416 2.5184 -1.3172 -0.6046 0.0046 1.4248 1.467 -0.006 -0.66 0.8808 -1.079 1.0576 -0.1126 -1.0884 1.0484 -0.758 -0.0247 -0.2328 -0.6077 1.9991 1.962 0.9785 2.5162 1.317 -1.9151 1.9002 -0.5203 -1.9242 1.8744 -1.8325 -0.6515 -0.0324 -1.7308 -0.7796 -0.3635 0.829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434011E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.6597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 14562530682494368098 12173636 292 18059857311179650920 12186901 62 18272092759260599262 122479 349 18187368761506354400 13296909 8 15719390595139865199 13544653 18 9223230741411218088 14123255 52 18333730238958187864 15342168 16 18342179912850883025 15534591 1 18260547883169123482 15775835 57 18334294283985831840 1741750 31 18271518793026878136 17834072 32 18410012130420458908 1813 80 16552852114010837759 18186145 218 17417801846804479392 18222031 100 13334745621580442434 19786989 88 18340485547935866083 20361792 2 11386662762643535299 204376 136 18413109442117659783 20645476 183 18412255147363627354 20645477 56 18341897454431968368 20671657 53 12175620698323966952 20871999 31 18058729255357338342 21069387 34 12463574010493801192 21756936 100 17750240373691288196 21864079 5 17822849918071302604 22907989 373 17985817357642751279 23227448 37 18115875272615179956 23419403 2 17622216408521725802 23526113 38 15625926677808816386 23559900 14 17461424833239899443 25 1 17774723065034614506 3729539 64 17910422518793862206 458136 41 18129669590968326587 76465 3 8357959045099886033 81228 2 17839715386579305043 81539 233 18339359647870969259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.53 8.18 2.35 1.38 4.92 0.28 -0.13 -6.84 -0.02 0.6 0.92 -0.17 0.4 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 637.858 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 22 60 54 42 13 43 41 44 17 48 57 55 59 27 25 14 45 37 24 35 62 7 9 61 18 47 38 53 2 15 36 52 31 32 40 49 26 56 46 50 33 6 11 30 39 3 19 63 10 23 51 5 8 4 21 29 28 12 34 20 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.15 11 -0.29 12 -0.15 13 -0.15 14 0.14 15 -0.15 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.2 30 0.15 31 0.5 5 0.14 6 -0.14 7 0.66 8 -0.29 9 -0.15 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 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 7 anion 4 3 4 5 8 hydrophobe 6 6 9 10 12 13 15 rings 16 1 0 1 1 0 1 0 1 1