193099 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 17 8 7 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18 17 4 29 8 18 28 5 7 19 6 9 8 10 12 13 20 21 11 22 14 23 14 24 15 25 16 26 27 17 30 17 31 32 33 34 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 4 2 5 7 19 3 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 5.456 -0.2875 -3.4791 -0.2018 -0.994 -2.0745 1.2039 -2.4922 -0.6116 -2.7916 -1.3287 1.5885 2.134 -2.4185 2.9034 3.449 3.8337 -3.8889 -0.5498 -2.9723 -1.6519 0.2053 -3.6446 -1.044 0.8753 1.8675 -2.9783 -4.2964 -1.1864 3.189 4.1638 -3.0408 -4.3608 -4.6183 0.0297 0.7349 1.6261 0.6715 -0.4855 -0.2523 0.5112 1.1327 -1.7741 -1.3351 -2.8568 1.0334 -0.1601 -2.6373 0.8846 -0.3091 0.2131 2.9731 1.6554 1.1002 1.819 -1.9859 -1.1808 -3.8707 1.559 -0.5682 -3.4803 1.0156 0.47 1.2967 -0.8325 3.6653 3.0184 3.3289 1.0083 -2.3221 -0.1079 -0.8905 -0.3265 0.5091 -0.4182 0.8807 -0.6662 1.0183 -0.157 0.8167 -1.2119 0.6852 1.2579 -0.7707 0.4643 0.2303 -0.5784 1.8692 1.0151 -1.3462 1.6738 -0.423 1.4458 -2.183 1.0797 -0.1 -2.5819 2.2222 -1.4006 0.2082 1.2174 -0.5042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002F24B00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1283 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17773036573459562122 10764073 3 13989131855864291685 11357001 24 18263650713593935947 11725454 13 17774428366017331109 12077114 3 18272650160020991008 12251169 10 18199750404880588506 12346177 29 18408879668024867799 124424 183 17846498119392205424 12500047 106 18412262817974342304 12633257 1 17773612704393458330 12788726 201 17972055874673752555 13004483 165 17197961278532080390 13296909 8 18340486767732763433 13464514 151 17626399921848540889 13583140 156 17917987317458057394 13675066 3 17703790358156098872 14178000 22 18338231558005325461 14178342 30 18334297586626057826 14289901 80 18192148415930409960 15375358 24 17989485204364282512 15653759 3 18130516335032748314 16752209 62 18335983159774311011 16945 1 18339089309886856055 17093844 174 17988630923000996024 17780758 139 18339062827856773538 17804303 29 18269853054090643918 17980427 26 17837198282588244221 1813 80 16950568766270503334 19049666 15 17916044394243633118 19422 9 17749397013358975822 20361792 2 17169260645044436270 20600515 1 18409453561771828644 212916 134 18340475660857932017 21650355 55 18124314075903529019 21731516 1 17241319304365894822 22112679 90 17676213510634458116 23402539 116 18341324583357164631 23419403 2 16751229764843891799 23503958 8 18187645864069474546 23559900 14 18128555799059205518 23598291 2 17677064545503388788 2748010 2 18122937272871358855 495365 180 17631444566958784654 5104073 3 18263346106482447888 5706482 22 18409730643133450059 6992083 37 17967540085881521917 81228 2 18196381531523608515 84936 182 17694224370450038873 90316 7 18122920977818042595 9862522 239 17750507382796309245 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 361.45 7.87 2.63 1.38 7.57 0.51 0.43 -2.56 -2.94 -4.46 -0.31 0.48 -0.13 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 759.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 26 32 12 23 28 17 9 31 25 10 21 18 30 13 22 11 15 14 33 1 6 29 19 5 8 27 16 24 7 20 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.27 2 -0.68 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.36 29 0.4 3 -0.9 30 0.15 31 0.15 4 0.57 5 -0.14 6 -0.14 7 -0.14 8 0.41 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 6 5 6 9 10 11 14 rings 6 7 12 13 15 16 17 rings 18 1 0 1 0 0 0 0 1 1