57036806 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 15 12 13 11 24 10 25 14 26 17 8 13 15 16 15 17 27 11 12 19 13 18 14 20 21 22 23 17 28 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 4 11 12 19 3 1 11 3 10 13 18 3 1 12 2 14 10 20 2 1 13 2 11 7 21 2 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 2.1243 -1.4375 -1.9558 -1.3721 -3.4287 4.1036 0.7311 0.6888 3.108 -2.1059 -1.179 -2.564 -0.5551 -3.0267 1.9595 1.7803 3.1291 -0.4412 -2.9553 -3.351 -0.4874 -3.873 -2.2156 -1.3437 -1.0539 -3.7233 3.999 1.7578 2.644 -0.0447 2.6425 -0.6254 -1.9825 -1.7105 0.3558 -0.9714 0.3028 0.3603 1.4836 -0.1828 0.9595 -1.6283 1.0292 -1.6173 -1.0147 1.7468 0.6813 0.4572 1.7403 -1.7684 -2.3066 3.3348 -0.2125 -2.9088 0.7799 -2.677 -0.9003 -1.0512 0.4769 1.8957 -1.48 0.4042 -0.3059 0.0675 -0.2027 1.18 0.7647 -0.1681 -0.5248 -0.1667 -0.4504 0.2905 0.1707 1.5296 1.791 -0.5874 -1.2874 0.5126 0.1167 0.1739 2.7166 -1.4494 -0.3044 0.5892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0366500600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.999 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17773009021471666817 11769659 78 18412538833958072382 12251169 10 18267311936499847104 12423570 1 12712890015817147721 12696612 119 18336841792387517548 13024252 1 17459199503689265649 13764800 53 15697730211598479723 14178342 30 18267293236560413210 14965852 173 18339644434467515954 15099037 8 18411979169612304502 15375462 189 18055640770297933007 15852999 172 17315629866248256488 16945 1 18335151928577231672 17841504 4 18261684705125253576 18186145 218 16950831583766497967 19433438 48 18341331089526074170 200 152 18410285930448672287 20645477 70 18187918555811671215 21501502 16 18335993003485951500 21524375 3 17901956236109917889 21634736 98 18339080514057662638 22112679 90 17916598655720677729 23388829 49 18411139164303870372 23419403 2 17253928481953940376 23526113 38 17824251829639910875 23557571 272 17203335468151064640 2748010 2 18262795152003379540 69090 78 18194402191460823049 6992083 37 18196097642353323008 77492 1 18129954475863778973 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 309.41 5.78 2.56 1.16 1.46 1.03 0.13 -2.82 -0.63 0.76 -0.21 -0.9 -0.09 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 637.78 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 9 21 22 4 24 8 12 6 19 7 23 25 11 3 5 20 15 13 17 10 2 16 14 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.38 10 0.28 11 0.28 12 0.28 13 0.58 14 0.28 15 0.5 16 0.39 17 0.63 2 -0.56 24 0.4 25 0.4 26 0.4 27 0.37 28 0.06 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.3 8 -0.51 9 -0.49 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 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 donor 5 2 10 11 12 13 rings 6 7 8 9 15 16 17 rings 17 4 2 2 0 0 0 0 1 3