56927873 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 51 8 8 8 8 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 1 1 1 1 1 1 1 1 3 -1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 16 50 19 51 20 20 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 19 44 45 20 46 47 48 49 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 1 14 18 43 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 50 51 -6.3012 11.5315 -9.7515 -8.6706 1.4421 0.1944 2.7174 -1.0805 4.0007 -2.3653 5.3092 -3.6761 6.5949 -4.9248 7.8685 -6.2185 9.1203 -7.4492 10.4046 -8.7461 1.4007 1.4669 0.161 0.2446 2.7435 2.6957 -1.0978 -1.0668 4.0297 3.9565 -2.3587 -2.3512 5.2994 5.3326 -3.6992 -3.6846 6.585 6.604 -4.877 -4.924 7.8911 7.8626 -6.1759 9.1093 9.1215 -7.259 -7.6493 10.4558 10.4566 -7.114 12.3238 -1.2226 -0.4411 0.8616 -1.0299 -0.36 0.4981 0.4765 -0.3429 -0.3386 0.4809 0.4559 -0.3005 -0.3682 0.5805 0.4751 -0.226 -0.3972 0.6777 0.415 0.1058 -0.8214 -1.1738 1.2981 0.9785 0.9591 1.2807 -0.8702 -1.1121 -1.1234 -0.8543 0.9885 1.2721 1.211 1.0078 -1.0836 -0.8088 -0.9082 -1.1269 1.3803 1.0523 0.9993 1.2394 -0.74 -0.9212 -1.1822 1.6102 0.9365 0.92 1.1685 -1.7332 0.1172 -1.0753 0.1706 0.3078 0.9905 0.0068 -0.2185 -0.117 -0.1281 0.0682 -0.2585 0.003 -0.1207 0.1186 -0.2405 0.0252 -0.0567 0.1668 -0.1412 0.0516 0.4474 1.0007 -0.7279 0.5309 -1.203 -1.1018 0.6288 0.8338 -0.9099 -0.6983 1.0359 -1.2315 0.502 0.7991 -0.9452 -0.8879 0.8513 1.0735 -0.6737 0.5081 -1.2311 -0.9376 0.8114 0.9105 1.1307 -0.5998 0.4053 -1.1887 -0.9185 0.8441 -0.92 0.0916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A68100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.8938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 15698282227567465275 14251764 46 18202282502928865164 14251920 1 18410293601096446673 14344974 52 8502361231701453918 15061470 23 18259702294393018796 15510794 2 18187088347619070906 21362267 2 18340752837327850688 21362267 20 17095243648134784170 232437 2 17530964683516233314 23521765 1 18341894090844678604 23528940 14 18335424630361109707 23581129 1 18409448085244705952 33684 2 18334012792140286920 59521270 166 13406786737242807363 67123 10 17894349982251016788 8209 1 10447928373468633420 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 43.55 0.88 0.71 36.95 0.04 0.02 0.74 -5.55 -0.78 0.02 -0.7 0.08 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 713.106 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.8 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 42 45 6 69 27 33 4 20 29 47 40 15 62 41 54 46 48 38 21 32 66 5 28 25 26 14 58 30 70 13 35 11 16 49 43 37 19 36 64 61 44 52 39 59 50 55 63 31 71 18 51 56 3 9 10 65 12 57 68 22 8 67 53 24 23 34 2 60 17 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.68 16 0.28 18 -0.11 19 0.28 2 -0.68 20 0.91 3 -0.9 4 -0.9 50 0.4 51 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 20 1 0 1 0 0 0 0 1 1