PC-Compounds ::= { { id { id cid 445629 }, 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, 26, 27, 28 }, element { s, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14 }, aid2 { 4, 9, 5, 9, 26, 5, 6, 8, 7, 15, 16, 17, 9, 11, 10, 18, 12, 13, 19, 20, 21, 22, 23, 24, 14, 25, 27, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 8, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 4, lbottom 18, right 10, rtop 12, rbottom 13, parity same, 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, 26, 27, 28 }, conformers { { x { { -6253, 10, -4 }, { -12379, 10, -4 }, { -30671, 10, -4 }, { -817, 10, -4 }, { -12422, 10, -4 }, { 1504, 10, -4 }, { -24121, 10, -4 }, { 11279, 10, -4 }, { -21696, 10, -4 }, { 23644, 10, -4 }, { -36315, 10, -4 }, { 27575, 10, -4 }, { 33966, 10, -4 }, { 46707, 10, -4 }, { 7943, 10, -4 }, { -8009, 10, -4 }, { 5945, 10, -4 }, { 9762, 10, -4 }, { -44164, 10, -4 }, { -406, 10, -2 }, { -33774, 10, -4 }, { 19324, 10, -4 }, { 32697, 10, -4 }, { 34369, 10, -4 }, { 30959, 10, -4 }, { -38781, 10, -4 }, { 53409, 10, -4 }, { 50858, 10, -4 } }, y { { -15328, 10, -4 }, { 22501, 10, -4 }, { -20521, 10, -4 }, { 1915, 10, -4 }, { 10236, 10, -4 }, { 4783, 10, -4 }, { 2325, 10, -4 }, { 453, 10, -3 }, { -10811, 10, -4 }, { -739, 10, -4 }, { 9048, 10, -4 }, { -10791, 10, -4 }, { 3481, 10, -4 }, { -629, 10, -4 }, { -2373, 10, -4 }, { 4953, 10, -4 }, { 14726, 10, -4 }, { 11676, 10, -4 }, { 2153, 10, -4 }, { 15523, 10, -4 }, { 15291, 10, -4 }, { -15206, 10, -4 }, { -19326, 10, -4 }, { -6207, 10, -4 }, { 10712, 10, -4 }, { -16434, 10, -4 }, { 327, 10, -3 }, { -7756, 10, -4 } }, z { { -4127, 10, -4 }, { -871, 10, -4 }, { 5914, 10, -4 }, { -6465, 10, -4 }, { -1229, 10, -4 }, { -21267, 10, -4 }, { 3507, 10, -4 }, { 1884, 10, -4 }, { 2313, 10, -4 }, { 705, 10, -4 }, { 8694, 10, -4 }, { -9802, 10, -4 }, { 1018, 10, -3 }, { 10564, 10, -4 }, { -26418, 10, -4 }, { -26748, 10, -4 }, { -22642, 10, -4 }, { 10001, 10, -4 }, { 11874, 10, -4 }, { 971, 10, -4 }, { 17326, 10, -4 }, { -1534, 10, -3 }, { -5203, 10, -4 }, { -17072, 10, -4 }, { 17748, 10, -4 }, { 9305, 10, -4 }, { 1816, 10, -3 }, { 3537, 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 "0006CCBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 261764, 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 { 25373, 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 { "11127187 94 12685088176876538227", "11132069 177 18411985741123218529", "11769659 78 17822290253086939027", "12119455 92 16988556875207614085", "12251169 10 18335421253070525416", "12382932 28 18413109467607869402", "12507560 40 17847068778553550942", "13024252 1 12901822753660941557", "13214271 11 18201991157938148680", "13296909 8 18411412934193459621", "15219456 202 17846786187001349030", "15309172 13 16271929332849937934", "15775835 57 16271919407222805608", "16945 1 18261396602797409069", "17804303 29 18196668297499361038", "17844478 74 18202001040647288912", "18175812 5 17917438604899229125", "19049666 15 17914058599150547750", "200 152 15213011644596755106", "20279233 1 18272369754586114886", "20361792 2 16588023528309275030", "20645464 45 18131627876890228950", "20645477 70 13695868100285294520", "20653085 51 10663820814429775414", "20671657 53 16878504664956117367", "20711985 327 17676486189649937164", "20715346 28 18060703862266073196", "20871998 184 18271809055237936839", "21650355 55 18336542806628590225", "23402539 116 18130495414800866055", "23419403 2 17758925475609431885", "23559900 14 18269851843368562534", "27216 239 17489011747500289408", "2748010 2 18199755751845801630", "3086196 2 18340203106755141707", "58807428 26 18337400335747048947", "77492 1 17604163595813315381", "90316 7 18260548896465361685" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28022, 10, -2 }, { 658, 10, -2 }, { 166, 10, -2 }, { 13, 10, -1 }, { 461, 10, -2 }, { 2, 10, -1 }, { 59, 10, -2 }, { -5, 10, -2 }, { -344, 10, -2 }, { -134, 10, -2 }, { -5, 10, -2 }, { 41, 10, -2 }, { -4, 10, -2 }, { 52, 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 { 559449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1689, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.33", "10 -0.14", "11 0.14", "12 0.14", "13 -0.15", "14 -0.3", "18 0.15", "2 -0.57", "25 0.15", "26 0.45", "27 0.15", "28 0.15", "3 -0.53", "4 0.43", "5 0.49", "7 -0.12", "8 -0.29", "9 0.18" } }, { 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 { 24, 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 12 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 donor", "5 1 4 5 7 9 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }