656604 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 16 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 7 24 12 25 9 13 26 13 8 9 15 9 10 11 12 13 14 16 17 18 19 20 21 22 23 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 6 12 13 14 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 -2.4146 2.2564 -1.2085 1.8856 3.4865 0.054 -2.398 1.343 -1.1413 -3.6636 -2.4088 1.8518 2.3574 1.207 0.0382 -3.6984 -3.6998 -4.576 -2.3366 -3.3331 -1.5685 1.1072 2.7637 -1.3424 1.0246 2.553 -1.8843 1.9588 0.6745 -1.7353 -0.9578 -0.0465 -0.0817 0.1743 0.2256 0.251 0.6997 1.5991 -0.8776 0.0332 -0.4083 1.3203 -0.2913 0.0148 1.7768 0.5278 0.4406 2.3317 1.7693 -1.9115 1.7492 -2.4094 0.5776 1.4079 -1.7483 0.7859 -0.6186 0.0464 0.2291 -0.567 -0.6035 -0.5729 1.5473 -0.3337 -0.1502 -1.6472 0.9944 -0.8149 -1.5255 -0.0126 1.3538 2.1113 2.2007 -0.6629 -0.9159 1.3818 1.8957 1.0357 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A04DC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.5693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12500047 106 18259981561560801711 12932764 1 18113620079571453083 13296908 3 17821733874818485531 13538477 17 17203317974717418493 15279308 10 17346595326227306400 15775835 57 18041284287617192667 16945 1 18261682475625497351 17841504 4 18272936020227830664 18186145 218 18336817616264534829 20201158 50 18114464470057704010 20279233 1 18040710385433408271 20281407 28 17967820418201778662 20528008 55 18409727391753471175 20559304 39 17418377990892262808 20653091 64 18342181076707613288 21061003 4 18268148665196744182 21730867 7 18337106864804990396 230 275 17773877678353808680 23402539 116 11599429244786139885 2748010 2 18189339124660651823 3248919 1 17846226544151503743 7364860 26 18060419148952748832 74978 22 18412830178917198827 8030462 33 18059582428893460385 81228 2 16950833726945077941 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 252.64 5.69 1.88 1.34 0.79 0.09 0.01 0.31 0.35 -1.19 0.71 0.35 -0.35 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 466.642 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 29 70 63 55 47 60 44 51 46 16 52 42 73 65 49 27 53 58 15 23 74 62 71 21 37 40 64 26 59 6 68 13 43 28 61 69 19 9 25 54 31 72 22 17 7 12 39 34 35 24 48 66 38 14 67 33 50 36 18 4 30 20 56 45 10 8 32 41 5 57 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.41 12 0.23 13 0.66 15 0.37 2 -0.41 24 0.18 25 0.18 26 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.73 7 0.29 8 0.36 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 13 anion 3 7 10 11 hydrophobe 13 1 1 0 0 0 0 0 1 2