PC-Compounds ::= { { id { id cid 3830 }, 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, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 12, 12, 13, 14, 14, 15, 16 }, aid2 { 10, 16, 7, 9, 19, 8, 13, 20, 9, 15, 11, 13, 11, 15, 10, 17, 18, 9, 11, 12, 14, 21, 22, 16, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, 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 }, conformers { { x { { 32008, 10, -4 }, { 559, 10, -3 }, { -18516, 10, -4 }, { -11359, 10, -4 }, { -39752, 10, -4 }, { -35132, 10, -4 }, { 16426, 10, -4 }, { -18064, 10, -4 }, { -7906, 10, -4 }, { 29812, 10, -4 }, { -31368, 10, -4 }, { 40188, 10, -4 }, { -31713, 10, -4 }, { 49906, 10, -4 }, { -24572, 10, -4 }, { 44453, 10, -4 }, { 15705, 10, -4 }, { 15954, 10, -4 }, { 7585, 10, -4 }, { -10592, 10, -4 }, { 40909, 10, -4 }, { -34756, 10, -4 }, { 59664, 10, -4 }, { -26988, 10, -4 }, { 47955, 10, -4 } }, y { { 5289, 10, -4 }, { -1078, 10, -4 }, { 18025, 10, -4 }, { -1794, 10, -3 }, { 11333, 10, -4 }, { -12463, 10, -4 }, { -10447, 10, -4 }, { 4419, 10, -4 }, { -492, 10, -3 }, { -3575, 10, -4 }, { 5, 10, -2 }, { -4631, 10, -4 }, { 217, 10, -2 }, { 4436, 10, -4 }, { -20867, 10, -4 }, { 1022, 10, -3 }, { -17484, 10, -4 }, { -16294, 10, -4 }, { 8826, 10, -4 }, { 24271, 10, -4 }, { -11009, 10, -4 }, { 3204, 10, -3 }, { 6498, 10, -4 }, { -31402, 10, -4 }, { 17615, 10, -4 } }, z { { 9152, 10, -4 }, { -692, 10, -4 }, { -1703, 10, -4 }, { 1099, 10, -4 }, { -651, 10, -4 }, { 1207, 10, -4 }, { -173, 10, -4 }, { -591, 10, -4 }, { -58, 10, -4 }, { -697, 10, -4 }, { 45, 10, -4 }, { -9284, 10, -4 }, { -1696, 10, -4 }, { -4417, 10, -4 }, { 1652, 10, -4 }, { 6808, 10, -4 }, { -8555, 10, -4 }, { 9096, 10, -4 }, { -1588, 10, -4 }, { -2404, 10, -4 }, { -17973, 10, -4 }, { -2475, 10, -4 }, { -8572, 10, -4 }, { 258, 10, -3 }, { 13859, 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 "00000EF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 247958, 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 { 45916, 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 { "10014705 185 18187642492546364661", "10498660 4 18409727339997975524", "10608611 8 18342454846391565040", "10646746 165 18411418406372178308", "10680689 15 18410301336517468522", "11132069 177 18334013878155284756", "12173636 292 18337667521156036375", "12390115 104 18127988412204678617", "12500047 106 18411698777305176974", "13081056 2 18272090521861842656", "13897977 58 18333455356307844788", "1741750 31 18340205180944504499", "17834072 32 18265051340910092509", "18186145 218 18060427902133099434", "1986462 14 18412548712599046574", "200 152 15841552951098329242", "20510252 161 18341897376916699011", "20645477 56 18410016502976357725", "20645477 70 17131843027970304942", "21065201 7 18409730668929880938", "22943178 12 18202005434583715406", "2297311 6 18340502147889480774", "23402539 116 18340199791372887183", "23402655 69 17775287153850545468", "23557571 272 18343031011679807502", "23559900 14 18342740664002471558", "2838139 119 16009848582176649167", "3268164 11 18410565214970794527", "3545911 37 18411422786980324956", "4028521 119 18341891853188050204", "4214541 1 18410575072258211974", "474 4 17240772817270039100", "5104073 3 18409449154960803314", "5281201 14 18130797771797838988", "573450 72 18187915184409881226", "77779 3 18410858763512056318", "9709674 26 18413113857307682198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2985, 10, -1 }, { 986, 10, -2 }, { 192, 10, -2 }, { 74, 10, -2 }, { 837, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { 264, 10, -2 }, { -31, 10, -2 }, { -231, 10, -2 }, { 3, 10, -2 }, { 58, 10, -2 }, { 4, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 661147, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1593, 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, 21, 23, 17, 19, 5, 30, 11, 22, 24, 2, 20, 18, 14, 9, 26, 32, 6, 12, 27, 16, 25, 7, 4, 15, 10, 3, 29, 13, 8, 31, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.28", "10 -0.04", "11 0.48", "12 -0.15", "13 0.04", "14 -0.15", "15 0.47", "16 -0.01", "19 0.4", "2 -0.87", "20 0.27", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 0.03", "4 -0.62", "5 -0.57", "6 -0.57", "7 0.55", "8 -0.15", "9 0.41" } }, { 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 { 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "3 2 4 9 cation", "3 3 5 13 cation", "3 4 6 15 cation", "5 1 10 12 14 16 rings", "5 3 5 8 11 13 rings", "6 4 6 8 9 11 15 rings" } } }, count { heavy-atom 16, 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 8 } } }