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-1.5404 -2.2234 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C399F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.049 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18264198106901738266 10675989 125 18188206606594158928 10693767 8 18341882026714736703 11135609 187 18262803007193271412 11445158 3 16737253670653952473 11513181 2 18126019173894203454 11607047 403 16913100884271064417 12107698 1 18273213110122332645 12422481 6 17346050965234889349 12788726 201 18411709755257130530 1361 2 18342738537635418854 13911987 19 18113628892828819054 14040221 97 17317629891121979364 14068700 675 18343011186506460065 14347332 77 18341892957137089749 14681490 219 18410570699923885309 14787075 74 18334857220716832135 14931854 50 18260557718823696662 15183329 4 18343022216093467151 15420108 30 17768268820754661201 15439362 3 18120933078197211621 15775530 1 17684088367494768491 17492 89 18126285247250013774 18393751 57 17841680154540430634 18681886 176 18200579406926552067 19319366 153 17895463778550759986 20775438 99 17909808153243536247 21703447 108 18130500942039570248 23559900 14 18192433193251791224 24771293 8 18272927263074779992 283562 15 18263922146562289443 3633792 109 18113335301659488133 3729539 64 18186798084590431843 463206 1 18338797947779385551 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.25 14.05 4.65 2.06 6.28 3.75 -0.05 -8.98 8.55 -0.04 -2.57 0.44 -1.02 -2.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1533.425 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 397.4 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 8 7 5 3 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.43 10 0.14 11 0.3 12 0.42 13 -0.28 14 0.57 15 0.42 16 -0.28 17 0.14 18 -0.29 19 0.14 2 -0.68 20 -0.29 21 0.14 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.06 28 0.66 29 -0.15 3 -0.57 30 -0.15 31 0.45 34 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 43 0.37 46 0.15 5 -0.57 50 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 14 rings 6 22 29 30 35 36 37 rings 6 8 9 10 13 15 16 rings 37 8 7 1 2 2 0 0 1 4