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-0.7921 1.4166 1.9148 0.2043 -0.2149 -1.4058 0.3074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04224BFD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.2695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18119248604084760681 114674 6 18408324376146068786 11719270 70 18411974793874404600 12107183 9 17840036143717334577 12553582 1 17907024967501850066 12596602 18 16128089087063519265 12969540 37 18192429659258389942 13150687 139 18044113448097220564 13257819 37 18191607413908763548 13402501 40 18335420209461920946 13533116 47 18273495672163469817 1361 2 18342171176951057487 138480 1 18267022765411142822 14251757 17 18335137562159527257 14617045 38 18410017675439216989 14725015 67 18119804712356350115 14863182 85 18410015459832379892 14931854 50 18117006480896411854 15003188 105 18115583738930966722 15352361 1 18195528091077450342 15422964 175 18339355280300939380 15635459 17 18409169908982187922 17492 89 18269271257646251684 17909252 39 18199475359818430314 18681886 176 18191022520693860184 1979834 28 18272078405843497120 19930381 70 18337388219565074763 20028762 73 17984417705490593934 20567600 70 18192144902905955882 20645477 70 18408317783213007120 21033650 10 16806734953902080124 21133410 32 16593709064884173474 21197605 99 18194403531163883571 21279426 13 18263638464806169765 21285901 2 17967807241300553053 22113638 7 16249416067641231003 22224240 67 18129932512023987488 22956985 138 18046896088625245298 23559900 14 18339074865848282582 239999 70 18202007625143481388 25222932 49 18130499846616382895 3004659 81 18186516614167417656 3421961 26 18341611460917391204 345986 75 17489306339507601785 404807 14 17837500648534236995 4093350 32 17561092388796918503 4280585 95 18048593717087386586 4403749 210 17907564080461222968 46194498 28 17822293521620888277 463206 1 18198336454217540863 5265222 85 17976550721295372124 5309563 4 18269838614457859886 532947 4 18408602561436228435 57359948 33 17822286856174244333 59755656 215 18408886264920652100 6433294 58 18409730651312116274 6823239 73 18339362959791836554 9709674 26 18409449176382605523 9777508 108 17262708293346298032 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 486.92 12.63 4.86 0.93 14.93 2.49 -0.07 1.67 -0.91 -6.54 -0.24 -0.43 0.51 1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1018.537 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 46 10 16 13 32 50 55 3 25 35 23 21 33 29 8 27 26 12 62 20 48 11 44 58 22 6 2 51 9 47 28 39 38 14 24 7 19 52 54 17 31 36 49 18 41 45 34 53 56 37 63 42 40 64 5 60 43 4 57 15 61 30 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 10 0.3 11 0.27 12 0.27 15 0.62 16 -0.14 17 -0.18 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 3 -0.36 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 0.3 7 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 11 12 13 14 rings 5 5 6 8 9 10 rings 6 18 19 20 21 22 23 rings 25 1 0 1 1 0 1 0 1 1