5326969 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 13 13 13 9 22 10 12 14 26 14 8 12 18 10 11 19 9 10 15 16 17 14 20 21 13 23 24 25 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 6 9 10 15 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 -0.3164 0.3158 -3.8094 2.9674 4.6911 -2.0778 1.3172 -0.9985 -0.7965 0.2597 2.6214 -3.3968 -4.3158 3.5388 -1.2607 -0.0312 -1.7275 -1.8572 1.1818 3.0663 2.5111 0.8776 -5.3561 -4.1218 -4.1551 3.5833 2.5346 -1.1732 -0.2902 1.0921 -0.3817 -0.166 -0.5248 0.0739 1.5641 -0.6193 -1.081 -0.3281 -0.5909 -0.1095 -0.4177 1.7241 1.9974 -0.201 -0.0638 -1.3524 -1.9692 1.9543 -0.5316 -1.5898 0.1541 1.7054 0.6506 1.0846 -1.1575 0.3138 0.3804 0.3942 -0.9052 -0.5299 -0.8157 -0.0115 -0.6304 -0.0013 1.1616 0.0665 -1.4763 -1.581 -1.1974 1.3857 -1.7995 -1.5919 -0.0014 0.8404 0.8301 1.5618 1.9461 0.7684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051487900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.878 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18273497887986708431 108231 29 18334019427448099585 11132069 177 18340757243198034802 12032990 46 18260835907686071687 14252887 29 18270978876804165175 14577589 140 9511167569153640276 14943859 89 12679459785470228590 15048467 5 17060624386567498547 17844478 74 18201158763032097176 200 152 18408878516831129750 20711985 327 18201722881432978957 21041028 32 18340782511071535857 21061003 4 18408323311189162989 23402539 116 18342166756991281838 23532345 42 17822289132380192692 23557571 272 18130797698271821996 25610 137 18410859845311064956 3250762 1 17409665259069560431 537710 114 18336275642414682404 57426455 19 18114186340860244274 57812782 119 18259982652498332126 81228 2 18121523266294562749 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 258.52 7.62 1.72 1.05 0.83 1.57 0 -2.46 1.15 0.07 0.22 -0.6 -0.05 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 487.985 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 58 27 8 11 40 20 43 39 22 31 69 66 56 52 59 34 33 13 21 49 19 23 47 29 57 38 17 44 54 6 51 26 12 9 65 7 41 37 28 24 36 55 32 16 15 61 62 5 30 3 25 60 64 46 35 2 63 67 14 53 68 42 4 45 50 10 48 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.41 10 0.57 11 0.36 12 0.57 13 0.06 14 0.66 18 0.37 19 0.37 2 -0.57 22 0.18 26 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.73 7 -0.73 8 0.36 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 5 14 anion 14 1 1 0 0 0 0 0 1 4