PC-Compounds ::= { { id { id cid 39974 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, element { cl, s, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 12, 13, 13, 13 }, aid2 { 11, 11, 12, 6, 8, 18, 8, 9, 19, 7, 8, 7, 14, 15, 16, 17, 10, 11, 12, 13, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, 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, 22, 23 }, conformers { { x { { -736, 10, -4 }, { 27573, 10, -4 }, { -24572, 10, -4 }, { -1778, 10, -4 }, { -17676, 10, -4 }, { -37064, 10, -4 }, { -32527, 10, -4 }, { -1434, 10, -3 }, { 10388, 10, -4 }, { 22418, 10, -4 }, { 11363, 10, -4 }, { 32807, 10, -4 }, { 24146, 10, -4 }, { -43908, 10, -4 }, { -41856, 10, -4 }, { -35211, 10, -4 }, { -37174, 10, -4 }, { -23653, 10, -4 }, { -1306, 10, -4 }, { 4324, 10, -3 }, { 21789, 10, -4 }, { 34423, 10, -4 }, { 17533, 10, -4 } }, y { { -23324, 10, -4 }, { -16408, 10, -4 }, { 9234, 10, -4 }, { 8769, 10, -4 }, { -3921, 10, -4 }, { 3783, 10, -4 }, { -5117, 10, -4 }, { 4441, 10, -4 }, { 2022, 10, -4 }, { 875, 10, -3 }, { -11453, 10, -4 }, { -215, 10, -4 }, { 23438, 10, -4 }, { 11624, 10, -4 }, { -2073, 10, -4 }, { -15583, 10, -4 }, { -1951, 10, -4 }, { 15692, 10, -4 }, { 18342, 10, -4 }, { 1902, 10, -4 }, { 28363, 10, -4 }, { 261, 10, -2 }, { 27481, 10, -4 } }, z { { 4975, 10, -4 }, { -241, 10, -4 }, { 7745, 10, -4 }, { 3164, 10, -4 }, { -9412, 10, -4 }, { 3382, 10, -4 }, { -8259, 10, -4 }, { 127, 10, -4 }, { 1523, 10, -4 }, { -93, 10, -3 }, { 2193, 10, -4 }, { -2132, 10, -4 }, { -2134, 10, -4 }, { 18, 10, -4 }, { 11281, 10, -4 }, { -6469, 10, -4 }, { -17657, 10, -4 }, { 15488, 10, -4 }, { 6613, 10, -4 }, { -4027, 10, -4 }, { 7358, 10, -4 }, { -4825, 10, -4 }, { -987, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00009C2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 389336, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25417, 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 { "11471102 20 18336543828651374023", "12932764 1 17312814970499565691", "13380535 21 18190192363095484870", "13380535 76 18337950220520244410", "13380536 305 18408609158352760774", "13897977 150 18336264655745465894", "14144814 61 18342457010775474913", "14251717 144 18409162199447404167", "14325111 11 18411138051933629921", "14897335 6 18266456684505742480", "14911166 2 18409459081115299606", "15279307 12 18273213093074488311", "15775835 57 18341898488980860557", "16945 1 18408040706503976834", "17844478 74 17822298946359189573", "18175812 5 17458068174648342103", "18186145 218 18410573985167347068", "19422 9 18202565081548803151", "20645477 70 18339072701617535799", "20671657 1 18337394932804348932", "21499 59 18191866940690143420", "21501502 16 18264767851698896586", "21730867 7 18187364320066928654", "2255824 54 18409731755408660342", "23402539 116 18269549447695927270", "23402655 69 18412824655520892421", "23463225 33 18272088253760446847", "23552423 10 18339919325280532255", "23559900 14 18340220687026949476", "25 1 18335706052636525870", "2748010 2 18049172356297259904", "57096353 35 18200870807028930165", "581208 293 18410005554930633864", "7364860 26 18272931631230280848", "77492 1 18060138726053102137", "81228 2 17391360975779381146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25831, 10, -2 }, { 588, 10, -2 }, { 209, 10, -2 }, { 8, 10, -1 }, { 31, 10, -1 }, { 24, 10, -2 }, { -5, 10, -2 }, { -77, 10, -2 }, { -49, 10, -2 }, { -159, 10, -2 }, { 17, 10, -2 }, { 36, 10, -2 }, { 6, 10, -2 }, { -36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 524341, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1538, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 6, 4, 8, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.12", "10 -0.18", "11 0.16", "12 -0.11", "13 0.18", "18 0.4", "19 0.4", "2 -0.08", "20 0.15", "3 -0.82", "4 -0.53", "5 -0.7", "6 0.37", "7 0.25", "8 0.55", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 3 donor", "1 4 donor", "4 3 4 5 8 cation", "5 2 9 10 11 12 rings", "5 3 5 6 7 8 rings" } } }, count { heavy-atom 13, 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 } } }