69013573 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 35 7 7 7 7 7 6 6 6 6 6 6 6 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 13 13 14 15 15 16 16 17 18 19 19 20 20 22 22 23 23 24 25 25 26 26 27 28 28 29 27 12 19 35 11 21 12 21 17 18 21 44 45 9 10 13 10 11 12 15 18 30 14 14 31 32 16 33 17 20 22 34 25 26 23 36 24 37 24 38 39 27 40 28 41 29 29 42 43 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 39 40 41 42 43 44 45 6.2113 2.145 2.215 3.3444 -4.9233 4.5334 -1.4391 0.9551 -2.7097 -0.2789 1.0401 2.1516 -1.3677 -0.1368 -2.966 -4.2064 -5.1692 -3.7136 3.104 -4.4971 3.3031 -6.4012 -5.7375 -6.6905 4.0185 3.1419 4.9708 4.0942 5.0085 -0.3173 -2.2467 -0.1081 -2.2314 -3.599 1.3959 -3.7584 -7.1649 -5.9586 -7.661 3.9873 2.4359 4.1239 5.7443 4.5542 5.3786 -2.1229 -0.6126 3.5051 1.4111 0.7713 3.4293 1.5283 1.4647 0.853 0.8013 2.8604 0.7973 2.9106 3.5631 -0.3258 -0.9639 -0.3727 1.3557 -1.5979 -2.1587 2.7455 -1.007 -2.7715 -2.1948 -1.4054 -2.7703 -2.3852 -3.7501 -3.5577 -0.2825 3.5274 4.6465 -0.7633 2.2557 -0.9437 -2.6192 -0.5754 -3.6944 -2.6663 -0.5005 -2.9331 -4.6628 -4.3309 4.4347 2.9049 2.3655 -0.6358 -0.2245 -0.6068 1.1972 -0.5774 0.1167 -0.2459 0.2376 -0.1303 -0.1157 -0.4923 0.2476 0.1313 -0.4476 -0.3133 0.5311 1.0401 -0.3525 -0.9937 -0.464 0.6644 -0.8421 -0.0118 0.6831 -1.1075 0.964 -0.8268 0.2091 -0.1925 0.4145 0.2321 -1.1206 1.6362 -1.2378 -1.646 1.3089 -1.3694 0.1125 1.2856 -1.9179 -1.4147 0.4146 -0.4775 -0.7564 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D104500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.8311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410296869725827989 10622 236 18058717139703717551 11135609 12 18339069415397523480 11135926 11 18266733769577711724 11963148 33 18120086444809604451 12107183 9 18198638627216800697 12218070 45 17487308617196514006 12422481 6 17346034459512359375 13533116 47 18339081596579013243 13540713 5 18265633016984539564 13782708 43 17676483947862170499 14117953 113 18127132970735511191 14429380 30 18335986376462547514 14910700 183 17980750855840376112 15250474 111 18129376167593208495 15320467 1 17475515457240224047 15361156 5 18115607944970741332 16628084 112 18198615718320777719 16993427 108 17678155124285453322 17492 89 18411420570529306388 19319366 153 17981606288233175749 1979834 28 17417820508638445087 19841028 212 18336827619650367787 20028762 73 18200317770334944116 20567600 70 18335135380469589250 21133410 171 16550817296209100239 21585480 29 17702358771936172062 23559900 14 18339633430666988217 23569914 152 17905854069876782567 3421961 26 18412265046941185909 345986 75 17774731934727747673 3886686 26 17626673699953681280 4073 2 17977109277739166953 444735 79 18339908348093574402 50009960 94 18188755271244579819 5104073 3 18202012040517626449 56633871 153 18126859196498375443 6058803 2 18269574835163984625 613672 6 18196074556846202246 7970288 3 18338235938482356743 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 577.84 16.16 5.41 1.21 10 1.67 -0.5 -18.06 -4.35 -5.66 0.95 -1.25 -0.73 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1293.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 38 30 7 22 43 31 8 24 45 3 48 21 4 27 37 10 41 18 14 29 49 16 25 1 28 11 23 36 26 12 13 19 39 6 9 20 40 33 34 15 42 46 5 44 47 17 32 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.11 10 -0.15 11 0.31 12 0.41 13 -0.15 14 -0.15 15 -0.15 17 0.31 18 0.16 19 0.1 2 -0.6 20 -0.15 21 0.72 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 28 -0.15 29 -0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 donor 1 5 acceptor 1 6 donor 4 3 4 6 21 cation 6 16 17 20 22 23 24 rings 6 19 25 26 27 28 29 rings 6 3 4 8 11 12 21 rings 6 5 9 15 16 17 18 rings 6 7 8 10 11 13 14 rings 29 0 0 0 0 0 0 0 1 12