PC-Compounds ::= { { id { id cid 7172 }, 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, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12 }, aid2 { 4, 21, 11, 25, 5, 12, 18, 5, 6, 13, 14, 15, 7, 8, 9, 16, 10, 17, 11, 19, 11, 20, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 13, parity any, type tetrahedral } }, 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 { { -1533, 10, -3 }, { 38257, 10, -4 }, { -24467, 10, -4 }, { -1437, 10, -3 }, { -24828, 10, -4 }, { -46, 10, -3 }, { 7507, 10, -4 }, { 4583, 10, -4 }, { 20517, 10, -4 }, { 17592, 10, -4 }, { 25559, 10, -4 }, { -34563, 10, -4 }, { -16718, 10, -4 }, { -23343, 10, -4 }, { -34754, 10, -4 }, { 3722, 10, -4 }, { -14, 10, -2 }, { -26115, 10, -4 }, { 26622, 10, -4 }, { 21476, 10, -4 }, { -24437, 10, -4 }, { -44661, 10, -4 }, { -34049, 10, -4 }, { -32867, 10, -4 }, { 42307, 10, -4 } }, y { { 23573, 10, -4 }, { -8716, 10, -4 }, { -11713, 10, -4 }, { 10957, 10, -4 }, { 1224, 10, -4 }, { 5759, 10, -4 }, { 408, 10, -3 }, { 2569, 10, -4 }, { -786, 10, -4 }, { -2299, 10, -4 }, { -3975, 10, -4 }, { -20672, 10, -4 }, { 12886, 10, -4 }, { -22, 10, -4 }, { 5785, 10, -4 }, { 6515, 10, -4 }, { 3911, 10, -4 }, { -10382, 10, -4 }, { -2047, 10, -4 }, { -4742, 10, -4 }, { 26791, 10, -4 }, { -16664, 10, -4 }, { -30303, 10, -4 }, { -22577, 10, -4 }, { -9237, 10, -4 } }, z { { -3662, 10, -4 }, { -2084, 10, -4 }, { 4072, 10, -4 }, { 3086, 10, -4 }, { -2709, 10, -4 }, { 1724, 10, -4 }, { 13051, 10, -4 }, { -10885, 10, -4 }, { 1177, 10, -3 }, { -12165, 10, -4 }, { -839, 10, -4 }, { -1359, 10, -4 }, { 1363, 10, -3 }, { -13508, 10, -4 }, { -1581, 10, -4 }, { 22942, 10, -4 }, { -19853, 10, -4 }, { 14045, 10, -4 }, { 20671, 10, -4 }, { -22015, 10, -4 }, { -254, 10, -3 }, { 3, 10, -4 }, { 3816, 10, -4 }, { -12007, 10, -4 }, { 6745, 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 "00001C0400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 24521, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10857977 72 18131346423187868697", "11471102 22 16630529531052736842", "11543360 7 18336564745875348510", "11769659 78 18334853879649124234", "12138202 97 18194675965191790069", "12500047 106 18121492462546249940", "12716758 59 18124596379560663513", "12932764 1 17749388118281557516", "14128692 85 17895194445408528085", "16945 1 18264200327188521808", "17844478 74 17704071798024147232", "18534176 82 18199463273057695061", "20201158 50 17703508800820830439", "20281407 28 18272657860997728711", "20361792 2 18264489658261706047", "20711985 344 18337101290180104889", "20715346 28 17774424028279437608", "20871998 22 18268146651052072891", "21061003 4 16917072148328980224", "23402539 116 16805604716731876150", "23402655 69 15068605081708251871", "2748010 2 15480716200311029012", "29004967 10 16917068811255520064", "568465 68 17060341833359246034", "81228 2 18411982430162785057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 52, 10, -1 }, { 165, 10, -2 }, { 115, 10, -2 }, { 41, 10, -2 }, { 23, 10, -2 }, { -5, 10, -2 }, { -324, 10, -2 }, { 5, 10, -2 }, { 176, 10, -2 }, { 12, 10, -2 }, { -57, 10, -2 }, { 6, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 467085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1353, 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, 4, 5, 3, 10, 9, 8, 1, 6, 7 } } } } }, 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 -0.68", "10 -0.15", "11 0.08", "12 0.27", "16 0.15", "17 0.15", "18 0.36", "19 0.15", "2 -0.53", "20 0.15", "21 0.4", "25 0.45", "3 -0.9", "4 0.42", "5 0.27", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }