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-1.3021 -1.3075 0.3162 -0.7296 1.0816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D851100000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.4897 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040997375443864072 10050765 1 18124314900294364197 10299344 5 18131069342300273021 10411042 1 17907013981836122838 10595046 47 18341611482165744633 11315181 36 18343864425637995409 11408170 132 10663825204429996482 11724838 91 18260267477201484541 12166972 35 18333169461931814116 12236239 1 18131348596351857692 12730499 353 18411136914131436282 13782708 43 17750229197416621091 13914758 101 8935006971071967733 14251764 18 18131631205864436277 14461889 52 18333449863034215203 14849402 71 18271807990218637497 14856354 85 16630522969360950725 15142383 8 10447926174783052970 15183329 4 18272642451119177687 15461852 350 14779269704812658555 15510794 2 18260265240657705375 15716309 27 18413951685679126549 17492 89 18053099527815792822 18335252 98 18408888455749332459 18608769 82 18411134762347526851 19611394 137 18187374280607765657 20105231 36 18059864934573100390 21049683 271 18339080492541309913 21130935 74 18338518539156750099 21267235 1 18342176631447934974 21315763 28 18409164377291287220 21521721 280 18201437021310477120 21623969 137 18411422795892363595 22149856 69 18201444640492835121 22224240 67 17822008730860229202 23516275 137 17345496854451797327 23522609 53 17916605222742401161 23569917 315 18338803295726650330 23569943 247 17536305934879370522 3178227 256 18130787888471468473 335352 9 18410857643401363606 3383291 50 17677061230791431091 34797466 226 17775289374433384788 3545911 37 18410571760627423796 3552219 110 17703519847899274929 3663271 9 18201442442049561819 4073 2 18260268589572088890 4258327 124 17604727688782296004 4325135 7 18411696582872021709 4340502 62 17967814929276012938 44880568 143 17095520669863040645 5104073 3 18197494026621229833 5758199 1 18271806856087970121 59682541 35 18336266842564483945 999808 66 18261679251308091635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.03 26.93 2.44 0.9 20.63 0.43 0 4.89 4.54 -3.12 -0.06 1.28 -0.04 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1207.862 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.7 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 4 36 25 53 44 20 6 61 63 41 77 23 47 9 71 34 72 73 29 57 56 60 16 3 11 42 31 19 46 49 30 59 43 18 70 62 15 58 37 45 50 39 52 17 13 67 40 27 26 69 33 35 64 14 66 21 12 10 7 22 24 48 76 55 54 38 74 28 2 65 51 1 32 5 8 68 75 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.18 10 0.27 11 0.37 12 0.37 13 0.41 14 0.72 15 -0.14 16 0.31 17 -0.15 18 -0.15 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.18 28 0.28 29 0.28 3 -0.36 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.84 6 -0.62 7 -0.62 8 -0.9 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 14 cation 6 15 17 18 23 24 27 rings 6 16 19 21 22 25 26 rings 6 4 5 9 10 11 12 rings 6 6 7 14 16 19 20 rings 29 0 0 0 0 0 0 0 1 3