8697 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 8 8 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 26 8 4 6 8 11 5 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25 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 3 4 6 8 11 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 -1.2508 -1.1731 -0.8334 0.5341 1.7401 -1.9572 3.1007 -1.1005 -3.3268 4.2669 -0.8078 0.6802 0.5301 1.5887 1.7735 -1.7402 -1.9967 3.0959 3.2579 -3.325 -4.0785 -3.6387 5.2105 4.1617 4.3243 -1.4207 -1.8467 -1.3509 0.4476 0.9421 0.1182 1.3904 0.5523 -0.9914 0.9829 -0.2444 0.4742 1.983 0.9466 -0.9343 0.1542 2.4115 1.4145 0.4565 1.6138 0.9282 1.7198 0.0112 0.1079 -1.3083 -0.1363 -2.7644 0.9194 -1.2901 0.2917 -0.2148 0.2574 -0.1745 -0.2928 -0.1206 0.3534 0.2708 1.3898 0.1004 -1.3126 -0.0113 1.3538 0.1615 -1.2705 -1.3849 -0.0679 1.4466 0.0528 -0.0415 -0.1572 0.0364 1.3585 0.6174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000021F900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.9777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 15410890739030741280 12932764 1 16009019623239151928 13380535 76 18412263900237756430 14325111 11 18338800000879260841 14577589 140 18343867723144087870 14993402 34 18260261936989234253 15310529 11 14779533574517917496 20279233 1 17346602967691096060 20645464 45 18060424603265828676 20871998 184 18271533099209714535 23235685 24 18343017748863248529 23380061 50 17560788953615402944 23402539 116 17917138416956277221 23552423 10 18043532935067164572 3248919 1 18115298003572934172 366044 4 18273213058772421221 528862 383 17751071410332698251 6333449 129 18202558492747217661 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 194.06 5.9 1.55 0.84 5.61 0.55 0.1 -1.19 -0.6 -1.13 -0.01 -0.2 0.26 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 352.795 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 124.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 45 75 35 28 86 66 24 4 25 81 41 78 39 64 79 59 30 85 20 65 50 37 69 83 54 52 72 48 10 22 71 82 67 36 63 42 76 8 70 33 60 13 74 56 77 26 80 11 58 15 57 68 23 38 53 62 9 43 84 51 73 18 61 3 34 32 1 29 49 31 55 47 21 6 12 7 44 46 17 19 27 40 16 14 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 2 -0.57 26 0.5 3 0.06 8 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 1 2 8 anion 5 3 4 5 6 7 hydrophobe 10 1 0 1 0 0 0 0 1 1