70403011 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 17 8 8 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 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 10 9 24 9 5 6 7 15 6 16 17 18 19 8 9 20 10 11 12 13 21 14 22 14 23 25 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 8 9 20 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 -0.9759 0.9419 2.4122 1.6904 1.7988 3.0059 0.9333 -0.5305 1.524 -1.4636 -0.9553 -2.8216 -2.3133 -3.2465 1.6134 1.761 1.3601 3.3746 3.7806 1.1502 -0.2481 -3.5615 -2.6445 1.3205 -4.3039 1.2297 -2.1333 -1.8815 0.8159 2.2986 1.4261 -0.0186 -0.0265 -1.4228 0.5169 -0.5958 0.4911 -0.6216 -0.0782 0.4476 2.9303 2.7409 1.2816 1.4729 0.4232 -1.0331 0.9101 -1.0666 -3.035 -0.0989 -2.3205 -1.3723 0.3363 0.7716 0.5689 0.386 -0.246 0.0568 -0.3703 -0.826 1.2573 -0.5086 1.5749 0.692 1.7883 1.448 -0.3168 -0.622 1.1417 -1.2243 1.9571 -1.1858 2.5087 -1.4482 0.9392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043243C300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.5481 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18341610473127719072 107287 299 18337118946379091540 11031198 65 18342179998296496280 12326174 3 18272660012955692098 12423570 1 11072646553586476020 12524768 44 17967817188618357145 12759256 9 18201429225923729014 13538477 17 16559021714556546373 13839132 238 17532070740236571924 13898156 1 16271632430102806140 14817 1 16763975307347926047 15219456 202 18333448737800067488 15309172 13 18268709605010720424 15775835 57 17131839806075030041 16945 1 18189902091867548473 18175812 5 18115306816202416328 18380122 1 18113896108508637301 19049666 15 17897713280445177816 19765921 60 16986857171986144672 19837323 101 14835021635593948385 19873495 37 16915954043661367637 20379382 53 18200329735438207245 20645464 45 18040711485224747641 20645476 183 16989123175726117453 21061003 4 18126011464000404694 21947302 44 18336816507551094633 22802520 49 17896601691532726759 23211744 41 17970041457475572693 23402539 116 17605818421533646755 23526113 38 17830159221626162614 23557571 272 17675922123115846901 23559900 14 17459469945175119810 23598291 2 17418096473087172677 25610 171 17168143446878472081 2748010 2 17749112184160623571 3286 77 18337674109731001967 430814 3 17274553129646751212 528862 383 18273498978802951962 68419 9 16558453258143893140 77492 1 16917065555454018841 81228 2 17313103008635074557 8272917 22 17988657254912756851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 278.24 4.41 1.99 1.63 0.64 0.14 -0.56 -0.57 1.38 -1.33 -0.49 0.4 -0.17 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 576.321 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 12 15 8 7 5 11 9 6 16 14 3 13 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.65 21 0.15 22 0.15 23 0.15 24 0.5 25 0.15 3 -0.57 4 -0.19 5 -0.2 6 -0.2 7 0.3 8 -0.14 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 3 2 3 9 anion 6 8 10 11 12 13 14 rings 14 1 0 1 0 0 0 0 1 1