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-0.9802 -0.9694 0.8605 1.2485 2.0726 -1.8165 -0.2394 0.6196 1.5441 -2.1923 -2.7277 -0.4676 -2.1989 -3.479 -3.6031 2.2591 3.533 3.5273 2.6594 3.9855 4.084 1.4009 1.4716 -0.072 1.6457 2.4019 2.4886 -1.2297 -0.3817 0.2919 -2.3096 0.6428 -0.2484 2.057 -0.3048 -0.1286 1.8508 1.2399 -1.5859 -0.7452 -1.2786 0.0044 -0.0719 0.3174 -2.647 0.6645 1.0916 -1.8084 -0.9844 0.682 -0.3159 1.597 0.9928 0.6394 1.5752 0.1033 -0.092 -0.8302 -1.0468 -0.5544 -0.0099 0.1963 1.3076 -0.2979 1.2075 -3.3371 -2.747 0.2797 1.9685 -2.5329 -2.3911 -1.3563 -1.4865 -1.7829 1.483 1.1286 -1.0074 2.5238 2.4609 1.8681 2.4643 0.8423 -0.5962 0.6229 -0.8127 -1.7371 -0.6705 -1.5704 -1.4934 0.1598 -0.7403 0.5512 -0.7436 0.9314 1.1579 1.7216 2.0545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A26D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.6842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18341323418587967240 10906281 52 18337962306110322684 11578080 2 18335989769523238610 12107698 1 18271239414089426406 12788726 201 18340217280089377901 13140716 1 18187081784376383795 14787075 74 18340194271780761725 14790565 3 18266741286466934977 15081414 286 18271815635360235049 15324884 4 17840050729515779830 16945 1 18261970552141476462 17349148 13 17313669239558218993 17980427 23 17751918262314725294 19319366 153 18188479182778869307 20600515 1 18040997396802585117 20715895 44 18113888352061679141 21033648 29 18125434457278387632 21421861 104 18262224530800641274 22149856 69 17968679137827414937 23557571 272 18191319353945470466 23559900 14 18334023787225449342 34934 24 18342735260353111271 350125 39 18409725124179608968 3680242 22 18114181913144653177 4093350 32 17846506906969054965 4340502 62 18187082862428310265 46194498 28 17916876716198375902 469060 322 17677911045557456557 5104073 3 17895187835459622371 56638632 10 17193762308466559049 57527573 199 18262234533790081144 70251023 43 17702401549762746838 7226269 152 18261668272364198545 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.3 12.03 3.66 1.85 11.66 1.75 0.55 6.46 -1.57 -0.59 -0.79 -1.25 -0.79 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1321.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 2 5 10 15 16 8 7 14 11 13 3 6 12 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.3 10 0.09 11 -0.04 13 0.38 14 0.28 15 -0.05 16 0.28 17 0.42 2 -0.56 20 0.28 21 0.42 22 -0.29 23 -0.28 24 0.66 25 0.14 26 0.66 27 0.06 28 0.66 29 0.06 3 -0.43 30 0.06 36 0.1 37 0.1 4 -0.68 48 0.15 49 0.4 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 31 32 33 hydrophobe 6 12 17 19 21 22 23 rings 8 2 10 11 12 13 14 16 17 rings 33 8 8 0 0 0 0 0 1 1