PC-Compounds ::= { { id { id cid 9794203 }, 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, 29 }, element { n, n, c, c, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15 }, aid2 { 3, 19, 20, 6, 14, 4, 5, 16, 6, 17, 18, 7, 8, 9, 10, 21, 11, 22, 13, 23, 12, 24, 12, 25, 26, 15, 27, 15, 28, 29 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 16, parity clockwise, 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, 26, 27, 28, 29 }, conformers { { x { { 14306, 10, -4 }, { -13724, 10, -4 }, { 6158, 10, -4 }, { -6, 10, -1 }, { 14369, 10, -4 }, { -15876, 10, -4 }, { 11314, 10, -4 }, { 251, 10, -2 }, { -26161, 10, -4 }, { 18991, 10, -4 }, { 32775, 10, -4 }, { 29721, 10, -4 }, { -3507, 10, -3 }, { -22585, 10, -4 }, { -33318, 10, -4 }, { 232, 10, -3 }, { -112, 10, -2 }, { -2518, 10, -4 }, { 21356, 10, -4 }, { 8403, 10, -4 }, { 3026, 10, -4 }, { 27628, 10, -4 }, { -27402, 10, -4 }, { 16617, 10, -4 }, { 41104, 10, -4 }, { 35691, 10, -4 }, { -43357, 10, -4 }, { -20771, 10, -4 }, { -40134, 10, -4 } }, y { { 29154, 10, -4 }, { -4952, 10, -4 }, { 1695, 10, -3 }, { 17516, 10, -4 }, { 4561, 10, -4 }, { 6313, 10, -4 }, { -6637, 10, -4 }, { 417, 10, -3 }, { 834, 10, -3 }, { -18225, 10, -4 }, { -7419, 10, -4 }, { -18616, 10, -4 }, { -2161, 10, -4 }, { -14938, 10, -4 }, { -14057, 10, -4 }, { 17515, 10, -4 }, { 27143, 10, -4 }, { 1699, 10, -3 }, { 29658, 10, -4 }, { 37381, 10, -4 }, { -6481, 10, -4 }, { 12649, 10, -4 }, { 17656, 10, -4 }, { -2694, 10, -3 }, { -7744, 10, -4 }, { -27642, 10, -4 }, { -1081, 10, -4 }, { -24005, 10, -4 }, { -22378, 10, -4 } }, z { { 2026, 10, -4 }, { -10457, 10, -4 }, { 3896, 10, -4 }, { -5801, 10, -4 }, { 2651, 10, -4 }, { -3462, 10, -4 }, { 10387, 10, -4 }, { -6254, 10, -4 }, { 5454, 10, -4 }, { 9222, 10, -4 }, { -7419, 10, -4 }, { 318, 10, -4 }, { 7375, 10, -4 }, { -8328, 10, -4 }, { 392, 10, -4 }, { 14177, 10, -4 }, { -4836, 10, -4 }, { -1621, 10, -3 }, { 9377, 10, -4 }, { 3215, 10, -4 }, { 17415, 10, -4 }, { -1256, 10, -3 }, { 10857, 10, -4 }, { 15251, 10, -4 }, { -14383, 10, -4 }, { -597, 10, -4 }, { 14309, 10, -4 }, { -14004, 10, -4 }, { 1737, 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 "0095729B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 372905, 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 { 25371, 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 { "12553582 1 18410571751779344523", "13221675 6 18410578383329999975", "15076042 46 18060707186692319905", "15276787 5 15697719216202711071", "15375462 189 18336272270759463706", "16752209 62 18050836737586881517", "16945 1 18337381733784370189", "17349148 13 17677337100687964090", "18522851 12 18337964410575589403", "19422 9 18338246993658734439", "20291156 8 18337393725581142894", "20361792 2 18340194224403798111", "20442098 301 18130221657305581055", "20645476 183 17321824149655290876", "20645477 70 18267293412923136703", "21634736 98 18335712598393687806", "21731516 1 18337100194420092835", "22445834 79 18340771545755583121", "2255824 54 18265337389910571572", "23402539 116 18261392201094422454", "23419403 2 14287150264392696832", "23463225 33 18412267203141349743", "23552423 10 18266737068355077253", "2748010 2 18267282279972305188", "465052 167 18340217353641892211", "7364860 26 18199748214094034632", "74978 22 18341604928293272077", "81228 2 17765697045549999032", "83771 10 18408609140698040521", "94968 8 18334296508610229035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 573, 10, -2 }, { 24, 10, -1 }, { 101, 10, -2 }, { 149, 10, -2 }, { 97, 10, -2 }, { 0, 10, 0 }, { -276, 10, -2 }, { 7, 10, -2 }, { -83, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 }, { -19, 10, -2 }, { -33, 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 { 635055, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1654, 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 { 1, 15, 6, 13, 3, 9, 12, 5, 8, 7, 2, 10, 14, 18, 4, 17, 16, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.99", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.16", "15 -0.15", "19 0.36", "2 -0.62", "20 0.36", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.41", "4 0.14", "5 -0.14", "6 0.17", "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 { "5", "1 1 cation", "1 1 donor", "1 2 acceptor", "6 2 6 9 13 14 15 rings", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }