PC-Compounds ::= { { id { id cid 6820738 }, 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, 24, 25 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 14 }, aid2 { 13, 3, 11, 12, 4, 15, 9, 10, 14, 9, 14, 8, 13, 23, 24, 25, 10, 13, 16, 17, 18, 19, 20, 21, 22 }, order { double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 9, rtop 6, rbottom 10, parity any, type planar } }, 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, 24, 25 }, conformers { { x { { 34413, 10, -4 }, { -30898, 10, -4 }, { -21507, 10, -4 }, { -8748, 10, -4 }, { 1905, 10, -3 }, { -3569, 10, -4 }, { 16769, 10, -4 }, { 23839, 10, -4 }, { -374, 10, -4 }, { 14214, 10, -4 }, { -29862, 10, -4 }, { -4428, 10, -3 }, { 22909, 10, -4 }, { 8042, 10, -4 }, { -23158, 10, -4 }, { -3148, 10, -3 }, { -2008, 10, -3 }, { -37284, 10, -4 }, { -46921, 10, -4 }, { -51795, 10, -4 }, { -45109, 10, -4 }, { 932, 10, -3 }, { 7164, 10, -4 }, { 18521, 10, -4 }, { 23593, 10, -4 } }, y { { -3965, 10, -4 }, { -7957, 10, -4 }, { 2705, 10, -4 }, { -1627, 10, -4 }, { 17786, 10, -4 }, { 20853, 10, -4 }, { -17524, 10, -4 }, { -29333, 10, -4 }, { 7775, 10, -4 }, { 6104, 10, -4 }, { -12727, 10, -4 }, { -2665, 10, -4 }, { -5657, 10, -4 }, { 26233, 10, -4 }, { 10423, 10, -4 }, { -4742, 10, -4 }, { -17276, 10, -4 }, { -20581, 10, -4 }, { 5625, 10, -4 }, { -10549, 10, -4 }, { 87, 10, -3 }, { 36917, 10, -4 }, { -17975, 10, -4 }, { -35488, 10, -4 }, { -33664, 10, -4 } }, z { { -5289, 10, -4 }, { -2234, 10, -4 }, { -4327, 10, -4 }, { -3843, 10, -4 }, { 3025, 10, -4 }, { 1245, 10, -4 }, { 2121, 10, -4 }, { 119, 10, -3 }, { -1058, 10, -4 }, { 156, 10, -4 }, { 11577, 10, -4 }, { -4821, 10, -4 }, { -1303, 10, -4 }, { 3561, 10, -4 }, { 2146, 10, -4 }, { 18923, 10, -4 }, { 13523, 10, -4 }, { 13426, 10, -4 }, { 186, 10, -3 }, { -3607, 10, -4 }, { -15169, 10, -4 }, { 5854, 10, -4 }, { 538, 10, -3 }, { -495, 10, -3 }, { 10413, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0068138200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 328757, 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 { 3745, 10, -2 } }, { 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 18339356469758570709", "14251717 144 18340481287307241983", "14252887 29 17917438622337795046", "15442244 35 18269838627664794305", "19049666 15 18334003991683946541", "20201158 50 18334013899725216083", "20279233 1 18115301314860753243", "20645476 183 16679535576410417238", "20645477 70 18272086141021646495", "20871998 184 17698992999481522598", "20871998 22 18200880573826518638", "2255824 54 18267866257879801589", "23500284 5 18195247715438099338", "23530152 11 17833834146137040220", "2748010 2 18269824329518062988", "33824 294 18266453394260145947", "7364860 26 18271804699956566569", "81228 2 17908700627190552336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24738, 10, -2 }, { 601, 10, -2 }, { 264, 10, -2 }, { 76, 10, -2 }, { 596, 10, -2 }, { 15, 10, -2 }, { 11, 10, -2 }, { 276, 10, -2 }, { -56, 10, -2 }, { -229, 10, -2 }, { 48, 10, -2 }, { 39, 10, -2 }, { 9, 10, -2 }, { 43, 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 { 5024, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1469, 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 "2012.02.08" }, value ivec { 2, 16, 10, 17, 7, 9, 15, 22, 5, 19, 1, 18, 11, 3, 20, 8, 14, 13, 6, 21, 4, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.45", "11 0.27", "12 0.27", "13 0.63", "14 0.6", "15 0.36", "2 -0.54", "22 0.06", "23 0.37", "24 0.36", "25 0.36", "3 -0.31", "4 -0.5", "5 -0.66", "6 -0.66", "7 -0.42", "8 -0.73", "9 0.66" } }, { 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 { 4, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "3 4 6 9 cation", "3 5 6 14 cation", "5 5 6 9 10 14 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 12 } } }