PC-Compounds ::= { { id { id cid 68212947 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 5, 10, 12, 5, 6, 7, 13, 8, 14, 15, 16, 17, 18, 19, 9, 12, 11, 20, 11, 21 }, order { single, single, double, triple, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, conformers { { x { { -39438, 10, -4 }, { -2147, 10, -4 }, { 13452, 10, -4 }, { 19788, 10, -4 }, { 4926, 10, -4 }, { 24874, 10, -4 }, { 24876, 10, -4 }, { -802, 10, -4 }, { -14681, 10, -4 }, { -15611, 10, -4 }, { -22301, 10, -4 }, { 7064, 10, -4 }, { 24843, 10, -4 }, { 21037, 10, -4 }, { 35816, 10, -4 }, { 21703, 10, -4 }, { 21039, 10, -4 }, { 21706, 10, -4 }, { 35818, 10, -4 }, { -19582, 10, -4 }, { -20985, 10, -4 } }, y { { 1526, 10, -4 }, { 15521, 10, -4 }, { -30239, 10, -4 }, { 5644, 10, -4 }, { 3999, 10, -4 }, { 1286, 10, -3 }, { 12858, 10, -4 }, { -8618, 10, -4 }, { -9465, 10, -4 }, { 143, 10, -2 }, { 2166, 10, -4 }, { -2055, 10, -3 }, { -4069, 10, -4 }, { 23105, 10, -4 }, { 13358, 10, -4 }, { 7563, 10, -4 }, { 23104, 10, -4 }, { 7561, 10, -4 }, { 13356, 10, -4 }, { -1918, 10, -3 }, { 23735, 10, -4 } }, z { { 3, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 12606, 10, -4 }, { -12605, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 13205, 10, -4 }, { 12644, 10, -4 }, { 21658, 10, -4 }, { -13206, 10, -4 }, { -21657, 10, -4 }, { -12641, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0410D8D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 236807, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "1 1 18411978053126711342", "10980938 120 18410855452102723139", "13380535 21 18337966644443808595", "13380535 220 17831867841130965917", "13380535 76 18334852853130783059", "14128692 85 17979643333491158006", "161256 15 18266178335843113327", "16945 1 18410856590100426885", "19021347 11 18409732841645119583", "193761 8 18050568443585116933", "20511035 2 17981315703741216357", "20645476 183 17824553099820091644", "20645477 70 18338510825812159303", "20711985 344 17472986576211135278", "21040471 1 18338797952269200100", "21501502 16 18196378013750272465", "23235685 24 18335420209535923213", "23552423 10 18263651658206919095", "241688 4 17686059388015873672", "2748010 2 18194409019946834807", "3071541 250 18125734378390548015", "3071541 37 18335707126373153207", "449060 62 18412271618747492489", "5084963 1 18272664466673306244", "528862 383 18334851675982631307", "528886 8 18337674225441846441", "53812653 166 18272083946114100873", "57177213 63 18336559239004795973", "7364860 26 18199745856167519034", "81228 2 17547851214596979394", "81539 233 18259701211807617255" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 23886, 10, -2 }, { 448, 10, -2 }, { 237, 10, -2 }, { 88, 10, -2 }, { 303, 10, -2 }, { 21, 10, -1 }, { 0, 10, 0 }, { -171, 10, -2 }, { 0, 10, 0 }, { -124, 10, -2 }, { 0, 10, 0 }, { -69, 10, -2 }, { -33, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 483402, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 -0.18", "10 0.16", "11 0.18", "12 0.48", "2 -0.62", "20 0.15", "21 0.15", "3 -0.56", "4 0.14", "5 0.17", "8 0.07", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 2 acceptor", "1 3 acceptor", "3 4 6 7 hydrophobe", "6 2 5 8 9 10 11 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }