439517 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 8 8 8 8 7 7 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 13 13 14 14 14 15 15 16 16 17 18 19 19 11 12 35 12 19 36 9 25 26 7 11 27 13 28 9 10 20 21 12 22 11 23 24 15 16 17 18 19 17 29 18 30 31 32 33 34 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 9 5 8 12 22 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 -0.9231 -4.1893 -4.9398 5.8745 -5.3685 -0.1899 1.0369 -3.4093 -4.7664 -2.4235 -1.1068 -4.6356 2.1428 4.3545 1.9617 3.4421 3.0635 4.5439 5.5324 -2.9811 -3.5559 -5.4468 -2.8152 -2.2181 -6.3103 -5.4733 -0.3602 1.167 0.9738 3.6043 2.9033 5.5448 6.397 5.3136 -4.1324 6.6429 1.4205 -2.4158 -1.5938 -1.8833 0.8634 1.405 1.9018 0.4387 -0.0801 0.6542 1.1973 -1.417 1.0432 -0.6734 -0.345 1.5637 -1.2003 0.7086 -1.5877 -0.2715 1.3803 -0.2092 1.3719 -0.2876 0.5546 1.7731 1.2351 2.9035 -0.7973 2.6388 -2.2752 1.1312 -1.1285 -2.5251 -3.271 -2.4788 -1.5467 -0.6021 1.3747 -1.1106 0.441 0.6589 0.327 -0.9876 -0.5006 0.1622 -0.352 0.2006 0.3045 0.2613 0.315 0.2722 0.2935 0.2506 0.238 -1.7068 -1.5332 -1.3498 0.8918 0.6835 0.6797 -0.0069 1.6442 0.3848 0.3341 0.2632 0.299 0.2237 0.7299 0.7613 -0.1248 -1.0855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B4DD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.7918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 8935008062020391752 11128504 68 16008753510885562796 12596602 18 16630519682835405643 13103583 49 17632025233947519419 13167823 11 18410289237699876305 13402501 40 18407761438866793027 13955234 65 18200024187887936016 14123256 34 18341341019785874366 14178000 29 18113335353415678861 14251732 14 16371016234271489579 14251751 18 18334295357463866582 14341114 176 18413110567357224633 14350574 20 18409730626159263660 14455015 7 18411982459557285696 14576447 43 18262798463644658746 15188451 53 15482087480410759893 15196674 1 18411133671019567219 15537594 2 18201718513392957222 15880784 105 18343302599889813691 17844677 252 18412547626036208785 17870717 6 17676483948088490999 193927 3 18201442441669740340 19784866 240 18341336604401088980 20157964 124 8718833093330508433 20281475 54 18410571825152640685 20374829 77 18114174229289852833 20621476 21 17968108563785310411 20621476 51 17630312272014937799 20645477 70 18409164416236117352 21267235 1 18342179925925312190 21713013 43 18187075123034666148 22950370 63 18411419531173951741 23402539 116 16805594863333256549 23559900 14 18338788013958185089 239999 70 18410009940778006418 26918003 58 18273210889856297209 2767999 5 7997962471187258718 2871803 45 18113611283589070962 3004659 81 18261108560979181112 314194 84 18131061658482513268 3268164 11 16081355337678546181 351380 3 18342732992705480270 4214541 1 18410289182082053441 465052 167 18273216425615266549 5104073 3 18201712904503603928 59682541 35 18200859731431718394 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.59 14.62 2.18 0.97 1.94 0.61 -0.14 8.42 0.06 -0.19 -0.06 0.46 0.07 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 718.391 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 52 69 81 33 70 12 44 102 110 95 83 37 101 100 73 85 32 45 71 30 87 80 28 66 18 75 64 99 11 4 19 20 88 41 42 76 92 5 79 105 40 55 103 53 94 16 24 10 39 104 77 107 8 108 93 56 54 13 68 65 90 14 97 29 21 82 17 15 22 27 74 78 84 46 98 91 49 34 25 60 106 23 86 72 67 31 89 109 58 38 2 26 57 36 63 96 3 51 6 7 47 50 48 59 9 61 35 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.06 11 0.57 12 0.66 13 0.1 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.42 2 -0.65 25 0.36 26 0.36 27 0.37 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.5 36 0.4 4 -0.68 5 -0.99 6 -0.41 7 -0.52 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 3 2 3 12 anion 6 13 14 15 16 17 18 rings 19 1 1 0 0 0 0 0 1 2