14020558 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 8 8 8 8 8 8 6 6 6 6 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 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 16 17 18 7 8 9 24 10 25 15 26 16 27 17 28 9 10 11 12 13 14 17 19 16 20 15 21 15 22 18 18 23 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 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 -0.029 0.4145 1.929 4.7279 -4.5444 -2.4909 1.1656 -1.1773 1.3668 2.1309 -1.2464 -2.2856 2.5701 3.3342 3.5538 -3.4631 -2.4239 -3.5322 -0.4017 -2.2245 2.7486 4.0968 -4.4531 0.7394 1.0455 5.2908 -4.3198 -3.377 0.4314 1.9201 -1.3051 -0.0596 1.4759 -2.4642 0.3082 0.1273 1.0613 -0.5654 -1.026 0.9679 0.9372 -0.6895 0.0617 0.6554 -1.3386 -0.498 -1.7055 1.8652 1.5193 -1.3737 -0.7357 2.3503 -1.0943 -0.7072 2.2242 -2.5242 -1.3598 0.9335 -2.267 1.386 -0.2184 1.5279 -0.6703 -0.695 0.4736 -1.1409 0.0865 -0.7973 1.1682 -0.4464 0.7082 -0.118 0.7658 0.6635 0.1662 -1.4082 2.069 -0.8102 1.1903 1.7431 -2.6158 0.9282 -0.7978 1.9245 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D5EFCE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.0268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 22 17989207062092185452 11640471 11 15051745208566501683 12236239 1 16225769597228013261 12346177 29 18187639250099367583 124424 183 18341324548211533433 12500047 106 18259979362532232331 12507560 18 18338791230650923649 12553582 1 14779533587460900248 12633257 1 18341342196479962723 13538477 17 17167867486644758647 13581323 91 17676483938802250229 14115302 16 18040721337721390900 15375358 24 18201997716073556808 15375462 189 16153420636676968336 15653759 3 18410292535997369881 16752209 62 16806145732160521655 16945 1 18113625555876184909 17804303 29 18187085070141779153 1813 80 15502933005281784618 19049666 15 18198912396283300917 19422 9 16009041600307035803 19784866 170 18131631197248329360 200 152 16630233780100541901 20279233 1 18343585139881179015 20361792 2 15430308174348350855 204376 136 17131542959900489756 20600515 1 18187365415336908852 20645477 70 17489023747649275726 21713013 43 12107791830296210065 22112679 90 16950567709286146191 22169311 14 18335977640245314241 2255824 54 15068634811403075614 23048698 100 15913327966083867870 232386 152 17676206913422266150 23402539 116 18335688439392643149 23503958 8 17676488405747833635 23559900 14 18336839593601710774 23598291 2 16081092588395476359 2748010 2 17415846791072393460 296302 2 18059853978253328664 474 4 16271634689740881266 568465 68 18272656795919653594 57426455 114 18334572443274014289 602551 16 18113901589008278594 74978 22 17677053559261817109 77492 1 16298392378622880735 81228 2 18056215573970993752 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 335.22 7.62 1.64 1.5 0.01 0.33 0.31 -0.18 -2.03 -1.14 -0.44 0.85 0.42 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 735.406 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 6 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.17 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.08 18 -0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 25 0.45 26 0.45 27 0.45 28 0.45 3 -0.53 4 -0.53 5 -0.53 6 -0.53 7 0.08 8 0.08 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings 18 0 0 0 0 0 0 0 1 50