PC-Compounds ::= { { id { id cid 5354979 }, 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, 30 }, element { o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 11, 12, 9, 25, 26, 10, 27, 28, 6, 9, 11, 10, 12, 8, 9, 19, 20, 10, 21, 22, 13, 14, 14, 15, 16, 17, 23, 18, 24, 18, 29, 30 }, order { double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { -3369, 10, -4 }, { -3376, 10, -4 }, { 22838, 10, -4 }, { 22793, 10, -4 }, { 10055, 10, -4 }, { 10048, 10, -4 }, { 34536, 10, -4 }, { 34514, 10, -4 }, { 21512, 10, -4 }, { 21489, 10, -4 }, { -2846, 10, -4 }, { -2852, 10, -4 }, { -15388, 10, -4 }, { -15391, 10, -4 }, { -27594, 10, -4 }, { -27598, 10, -4 }, { -39684, 10, -4 }, { -39686, 10, -4 }, { 36445, 10, -4 }, { 42926, 10, -4 }, { 36381, 10, -4 }, { 42913, 10, -4 }, { -27917, 10, -4 }, { -27924, 10, -4 }, { 14715, 10, -4 }, { 31938, 10, -4 }, { 31881, 10, -4 }, { 14665, 10, -4 }, { -49081, 10, -4 }, { -49085, 10, -4 } }, y { { 26785, 10, -4 }, { -2676, 10, -3 }, { 2784, 10, -3 }, { -27854, 10, -4 }, { 73, 10, -2 }, { -73, 10, -2 }, { 6671, 10, -4 }, { -67, 10, -2 }, { 14254, 10, -4 }, { -14267, 10, -4 }, { 14699, 10, -4 }, { -14687, 10, -4 }, { 6935, 10, -4 }, { -6925, 10, -4 }, { 13823, 10, -4 }, { -13817, 10, -4 }, { 6909, 10, -4 }, { -6906, 10, -4 }, { 5034, 10, -4 }, { 12626, 10, -4 }, { -5063, 10, -4 }, { -12663, 10, -4 }, { 24624, 10, -4 }, { -24618, 10, -4 }, { 33831, 10, -4 }, { 31922, 10, -4 }, { -31946, 10, -4 }, { -33835, 10, -4 }, { 12315, 10, -4 }, { -12314, 10, -4 } }, z { { 3474, 10, -4 }, { -3616, 10, -4 }, { -3272, 10, -4 }, { 3313, 10, -4 }, { -201, 10, -4 }, { 173, 10, -4 }, { -3659, 10, -4 }, { 3733, 10, -4 }, { -2232, 10, -4 }, { 2254, 10, -4 }, { 1473, 10, -4 }, { -1545, 10, -4 }, { 772, 10, -4 }, { -791, 10, -4 }, { 1594, 10, -4 }, { -1557, 10, -4 }, { 836, 10, -4 }, { -75, 10, -3 }, { -14348, 10, -4 }, { 163, 10, -4 }, { 14429, 10, -4 }, { -56, 10, -4 }, { 2791, 10, -4 }, { -2751, 10, -4 }, { -2574, 10, -4 }, { -5002, 10, -4 }, { 5086, 10, -4 }, { 2589, 10, -4 }, { 1468, 10, -4 }, { -1344, 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 "0051B5E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580691, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45714, 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 { "10062212 137 18341041956923159819", "10411042 1 17905890275380896539", "10608611 8 18335417959120792173", "10616163 171 18412267272093097351", "10967382 1 18410856559645077314", "10980938 120 18409449219174042490", "11132069 177 18341607088329434659", "11471102 20 18408880741560742590", "13140716 1 18411136956600821360", "13221675 6 18411138043296268078", "14790565 3 18338249261597548532", "15196674 1 18410856563934756869", "15442244 35 18194682566392883090", "15536298 74 18343021090590105602", "16945 1 18409729560516711780", "18186145 218 18412830178901550125", "19591789 44 18194969766629681395", "20559304 39 18409166580646361938", "20645476 183 17753065074238035812", "20645477 70 18335978693150559687", "21267235 1 18410865355828166579", "21501502 16 18411700989350185505", "221490 88 18335429001175807138", "2255824 54 18261959651820272076", "22854114 111 18408604789896260620", "2334 1 18411981394658486885", "23388829 49 18340483365981573433", "23402539 116 18201147819418400126", "23463225 33 18410573955255498123", "23559900 14 18269267963902480610", "238 59 17830128585930175413", "2748010 2 18411418410303148797", "335352 9 17978510832488340717", "34934 24 18412536613417593795", "5104073 3 18410292514496108513", "537710 114 18412546517844462409", "7364860 26 18412826884914575078", "84936 31 15767804187680726967", "9709674 26 18409735066533585571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34873, 10, -2 }, { 619, 10, -2 }, { 284, 10, -2 }, { 65, 10, -2 }, { 223, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { -124, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 0, 10, 0 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 781293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 182, 10, 0 } } } } }, 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 } } } } }, 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 -0.57", "10 -0.04", "11 0.47", "12 0.47", "13 0.09", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.4", "28 0.4", "29 0.15", "3 -0.9", "30 0.15", "4 -0.9", "5 0.01", "6 0.01", "7 0.14", "8 0.14", "9 -0.04" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 13 14 15 16 17 18 rings", "6 5 6 11 12 13 14 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, 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 15 } } }