52330351 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 16 8 8 8 7 7 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 1 2 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 11 11 12 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 24 24 10 11 13 16 13 19 24 10 12 25 8 9 26 27 10 28 29 13 30 31 12 14 15 17 32 18 33 19 20 18 34 35 21 22 36 23 37 23 38 25 39 40 41 1 1 1 1 2 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 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 -4.3058 1.033 1.3537 1.0584 -2.1528 6.8463 -1.4665 -1.8469 -0.5876 -2.6452 -4.4083 -3.1522 0.7162 -5.5202 -3.0065 2.2268 -5.3489 -4.1091 2.2245 3.4272 3.4226 4.6252 4.6229 1.1433 5.8498 -0.9361 -2.3715 -0.9453 -2.4193 -1.1469 -0.3385 -6.4911 -2.0423 -6.1967 -3.9947 3.4354 3.4806 5.5526 0.1247 1.509 1.7277 1.3596 1.1252 2.6052 -0.985 -0.0551 -1.9099 3.3523 2.3049 2.8069 1.1414 -0.2883 -0.8865 2.2103 -1.0003 -2.2455 0.4935 -2.3439 -2.9604 -0.5569 0.921 -1.1796 0.298 -0.7522 -2.064 -1.391 4.1699 3.7893 1.9151 2.8005 2.0501 3.6136 -0.5255 -2.7367 -2.9132 -4.0063 1.7382 -2.0009 0.6424 -2.2713 -2.9798 -1.7901 -0.4762 1.162 -0.6195 -0.6745 -0.6017 -0.5466 -0.2955 -1.3518 0.8327 -0.8231 0.0209 -0.1172 0.3477 0.4987 0.236 0.8025 0.8412 0.7123 -0.1154 1.3702 -0.4656 1.0201 0.1022 -1.6036 -0.2558 -0.7997 0.1434 -1.839 -2.1469 1.3947 1.531 0.6019 0.1392 1.2131 0.9836 2.0863 -1.1731 1.4715 -1.9483 -1.1269 -2.4886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031E7F6F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.4336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17917718994478503830 107951 10 17908414763105912437 10838868 158 18264509320464712626 11135609 12 18411986836387579328 11828532 37 17679027256081766675 12166972 35 17894356592036919798 12633257 1 18339652226007774003 12643181 29 18335130943330015763 12645989 146 18341895250523837551 13402501 40 18341891874947710359 14117953 113 18342177778537136663 14251757 5 18186526509555699186 14251764 30 18409168830834958018 14341114 176 18411420656576514371 14363568 33 18125161790525538512 14420673 8 18408609167264734963 14790565 3 17258212398653041760 14866123 147 18339081476642013937 15352361 1 18409445925303352697 15361156 5 18272643520055098293 1813 80 17385998537965572541 20403669 9 18335979857044440459 20775530 9 18334568092582997915 21033648 29 17846200164193483307 21344244 246 18042136508836471492 221490 88 18343295943176048256 2297311 6 18335706030882361423 23379529 103 18336829791858424554 23557571 272 18410015407664797343 23559900 14 18337666430055033852 3004659 81 18040152937348956412 329604 57 18408891737236222116 437815 12 18342735230816023097 508706 21 18335687348338847151 5104073 3 18129652007809651872 54583773 228 18408611354204831486 56633871 153 18200593726115467087 57307002 85 18340220600299765918 59755656 215 18339078181684880822 6823239 73 18410006671553689457 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.77 13.31 3.66 1.18 7.92 1.33 -0.06 -10.71 1.34 -2.71 -0.12 0.27 0.07 2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.78 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.1 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 8 24 21 16 17 31 11 29 55 53 34 32 59 5 57 41 22 40 27 6 39 56 48 37 19 2 12 30 28 51 62 52 20 50 10 38 18 26 42 33 3 61 35 47 14 7 15 45 43 49 44 9 58 36 46 13 60 54 4 23 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.2 11 0.04 12 0.23 13 0.66 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 0.07 24 0.28 25 0.48 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.57 6 -0.56 8 0.18 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 5 10 11 12 rings 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings 25 0 0 0 0 0 0 0 1 2