10404739 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 16 8 8 8 8 8 8 8 7 7 7 7 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 2 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 13 13 13 13 14 14 14 15 15 15 16 16 18 18 21 21 21 12 18 17 19 20 37 20 22 38 22 12 14 17 29 16 32 33 19 21 34 15 16 23 24 18 19 25 17 26 27 20 28 30 31 22 35 36 1 1 2 2 1 1 2 1 1 2 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 14 9 19 18 25 2 1 16 10 13 20 28 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 -2.0729 1.549 -1.6038 4.6953 5.9589 -4.9073 -6.0602 -3.0764 0.2528 6.3908 -3.1261 -2.6678 3.9629 -1.0305 2.6363 5.1641 1.4453 -1.6533 -1.9299 5.3375 -4.1327 -5.1321 3.9092 4.098 -0.8658 2.4907 2.6315 5.0599 0.2733 -0.9487 -2.5629 7.1789 6.3188 -3.3093 -3.6478 -4.6636 4.7997 -5.5704 2.0211 0.6502 -1.7121 -1.1479 -1.8898 -0.3164 -2.2702 4.2121 0.0337 0.7259 -1.1167 3.5149 0.4891 0.0891 0.1749 0.4143 0.3224 1.4858 -1.0058 -0.9856 -2.0971 -1.5919 1.4931 -0.2116 -0.1564 0.8492 -0.8551 1.1275 -0.2075 2.2092 1.5163 0.7572 1.6593 -0.5046 -2.9895 -2.3437 -2.0582 -0.0112 0.8477 -2.0767 0.6103 2.0356 0.3052 0.6991 0.7295 1.1989 -0.2505 -0.4491 -1.036 0.2649 -0.6608 -0.9116 0.0338 0.2884 -0.8979 -0.8433 -0.3416 0.8494 -0.702 0.3065 -1.1025 -1.4962 -1.9692 0.886 0.4072 1.1136 0.7366 -1.2729 -1.4543 0.1969 -0.8523 -1.825 -0.2956 -1.6257 2.3862 1.3544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009EC38300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.0918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 17905604407353255680 12236239 1 18113618992912955388 12596602 18 18333730217462213704 12788726 201 18339093669252073213 12930653 34 18200314307979256895 13073987 5 18411975846251837112 13533116 47 18115026419763436156 13540713 4 17702120066116376597 13583140 156 17417512632840071830 14178342 30 18339366245040612420 17844677 252 18342460348825244732 19784866 240 17603587443157137823 200 152 17967809483162263239 20645477 70 16298662871943235094 20871999 31 8502361231337794708 21065198 48 18335139774547888180 22182313 1 17274273746409194492 23402539 116 18412822521291288255 23557571 272 17845949462958349420 23559900 14 17751920465844269004 25147074 1 18115042873572748772 312423 11 18187090555079007484 4409770 3 18411130309046826357 5104073 3 18338785729488660544 57724786 102 15266485370770238266 633830 44 12895068548843383884 7226269 152 18410855469435586157 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.59 14.86 3.15 1.32 12.72 3.57 -0.01 -8.05 4.14 -5.6 1.26 0.55 0.08 -1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 762.186 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 33 37 34 29 27 47 51 12 16 18 9 35 15 22 45 31 40 54 24 55 48 4 50 11 46 42 39 30 26 6 53 10 49 20 17 21 14 7 36 41 2 44 52 23 8 43 19 32 3 13 5 38 25 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.04 10 -0.99 11 -0.73 12 -0.03 14 0.36 15 0.06 16 0.33 17 0.57 18 0.23 19 0.57 2 -0.57 20 0.66 21 0.36 22 0.66 29 0.37 3 -0.57 32 0.36 33 0.36 34 0.37 37 0.5 38 0.5 4 -0.65 5 -0.57 6 -0.65 7 -0.57 8 -0.16 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 4 5 20 anion 3 6 7 22 anion 22 2 2 0 0 0 0 0 1 4