21858871 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 5 -1 9 1 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 10 11 14 14 15 15 16 16 18 18 19 19 11 12 13 17 9 9 12 17 22 13 17 23 20 11 12 13 21 14 15 16 18 24 19 25 20 26 20 27 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -0.9133 -1.8501 -1.8277 -5.7222 5.2973 5.7707 -3.7674 -3.7563 4.9444 -1.6095 -0.5793 -2.4005 -2.3883 0.8651 1.2807 1.8011 -4.4983 2.6323 3.153 3.5685 -1.1321 -4.2997 -4.2804 0.5915 1.4939 2.9211 3.8541 -0.8725 2.1889 -2.1486 0.2187 1.1724 -0.5912 1.1941 -0.9369 0.2259 0.0703 -0.3797 1.2427 -1.1071 -0.2216 0.8226 -1.1178 0.1643 0.9706 -0.9698 0.0745 0.46 1.9954 -1.7134 1.5647 -1.9394 1.8009 -1.6871 -1.9001 -0.9306 1.0552 0.5397 1.187 -0.0315 -0.1666 0.8085 0.4424 0.1692 -0.8251 -0.3652 0.7105 -0.4939 0.3325 -1.0097 0.4071 0.6429 -0.6992 0.127 1.0758 -0.4946 1.2026 0.7227 -1.6514 1.2825 -1.1182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014D8A3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.4615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.022 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340477963688403064 11089746 13 15913323598745771138 12119455 92 17917712400938677103 12236239 1 15195568979095872757 12251169 10 18040718077714573790 12507560 40 18340770338505834772 12633257 1 18335712662496509065 13214271 11 18412259566647137094 13533116 47 18188768336302543770 13675066 3 18342736334690942964 14341114 176 18260552234055552560 14386348 63 18412830178721987560 15219456 202 18343305829557423023 15309172 13 17489311879804338759 15375358 24 18342178864519945794 15653759 3 18408324388756293476 1813 80 15357982214049004134 19049666 15 18195252109115848615 200 152 17274820255591335071 20279233 1 18412553106108081542 204376 136 17418375800511754734 20510252 161 18337392617706602841 20600515 1 18261408753676978453 20645477 70 17632019629089304774 20871999 31 10015591601044687835 21033648 29 17917134023204655912 22854114 59 18130791156878218431 2297311 6 18261402121920224228 23402539 116 18335697261186734687 23557571 272 18335147444985095292 23559900 14 18190474774159204574 351380 180 18413671309802535129 3545911 37 18343023281155353910 474 4 15841834468940238978 5104073 3 18267587905338839544 542803 24 15195285330739187856 69090 78 18343584040860434463 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 361.43 10.97 1.55 1.12 4.45 0.07 -0.19 1.5 3.27 -0.46 -0.02 -0.12 -0.2 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 783.042 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 10 3 8 2 4 9 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 0.18 11 0.42 12 0.57 13 0.57 14 0.09 15 -0.15 16 -0.15 17 0.69 18 -0.15 19 -0.15 2 -0.57 20 0.13 22 0.37 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.57 5 -0.52 6 -0.52 7 -0.49 8 -0.49 9 0.91 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 12 1 1 acceptor 1 10 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 donor 6 14 15 16 18 19 20 rings 6 7 8 10 12 13 17 rings 20 0 0 0 0 0 0 0 1 15