PC-Compounds ::= { { id { id cid 17786447 }, 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 }, element { o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value -1 }, { aid 10, value 1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 14, 17, 17, 18, 18, 19, 19 }, aid2 { 15, 16, 21, 10, 10, 11, 11, 15, 21, 25, 16, 21, 26, 14, 20, 13, 15, 16, 22, 14, 17, 18, 19, 23, 20, 24, 20, 27 }, order { double, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 26, 27 }, conformers { { x { { -15932, 10, -4 }, { -15948, 10, -4 }, { -48159, 10, -4 }, { 7212, 10, -4 }, { 7176, 10, -4 }, { 42533, 10, -4 }, { 49559, 10, -4 }, { -31889, 10, -4 }, { -31892, 10, -4 }, { 8293, 10, -4 }, { 40283, 10, -4 }, { -13901, 10, -4 }, { 398, 10, -4 }, { 10867, 10, -4 }, { -20512, 10, -4 }, { -20519, 10, -4 }, { 3147, 10, -4 }, { 24085, 10, -4 }, { 16363, 10, -4 }, { 26832, 10, -4 }, { -37995, 10, -4 }, { -14907, 10, -4 }, { -4866, 10, -4 }, { 32102, 10, -4 }, { -36305, 10, -4 }, { -36309, 10, -4 }, { 18126, 10, -4 } }, y { { -4594, 10, -4 }, { -4635, 10, -4 }, { 17598, 10, -4 }, { -3025, 10, -3 }, { -3026, 10, -3 }, { 24714, 10, -4 }, { 3917, 10, -4 }, { 6425, 10, -4 }, { 6414, 10, -4 }, { -24297, 10, -4 }, { 12368, 10, -4 }, { -5543, 10, -4 }, { -1091, 10, -4 }, { -1031, 10, -3 }, { -133, 10, -3 }, { -135, 10, -3 }, { 12584, 10, -4 }, { -5853, 10, -4 }, { 17042, 10, -4 }, { 7824, 10, -4 }, { 10628, 10, -4 }, { -16469, 10, -4 }, { 19928, 10, -4 }, { -13212, 10, -4 }, { 9362, 10, -4 }, { 9342, 10, -4 }, { 27769, 10, -4 } }, z { { -23931, 10, -4 }, { 23923, 10, -4 }, { 5, 10, -4 }, { 10978, 10, -4 }, { -10974, 10, -4 }, { 25, 10, -4 }, { -9, 10, -4 }, { -11723, 10, -4 }, { 11725, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { -13, 10, -4 }, { -12968, 10, -4 }, { 12962, 10, -4 }, { 14, 10, -4 }, { -17, 10, -4 }, { 1, 10, -3 }, { -7, 10, -4 }, { 3, 10, -4 }, { -13, 10, -4 }, { 25, 10, -4 }, { -24, 10, -4 }, { -20392, 10, -4 }, { 20396, 10, -4 }, { 21, 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 "010F664F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 645029, 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 { 71256, 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 { "11640471 11 17917713470169307889", "12236239 1 17775564213115533685", "12633257 1 16805610290956186029", "13544653 18 11023834993634550568", "13581323 91 14707207708000722489", "15219456 202 17968098590316879827", "15309172 13 18335985354264884664", "15775835 57 18131069337778829245", "16945 1 18338798892745744611", "1813 80 17411346416828877694", "18186145 218 18341336664804846988", "19049666 15 17606962789657333437", "19784866 34 18411131446305772044", "19862831 5 17418093225886291772", "204376 136 18409732902027693832", "20645476 183 17774713208796541293", "21618674 25 18187647981641033041", "23402539 116 18201715180952340532", "23419403 2 16764575430470641462", "23493267 7 17458056067357425288", "23557571 272 16298954121822438823", "23559900 14 17169283545778695626", "25 1 18410007723788885172", "27216 239 18042125529992291737", "2748010 2 18264507198649764426", "298252 57 17275107249289876118", "350125 39 18122068872937603033", "4340502 62 18338248115352321227", "474 4 18412825776480898328", "53917941 68 18057873826715965976", "633830 44 18413386553587082676", "7364860 26 18197781003224309742", "77492 1 17703784769886831271", "81228 2 17470155320768555274", "8272917 22 18268997488252313693" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37116, 10, -2 }, { 73, 10, -1 }, { 247, 10, -2 }, { 142, 10, -2 }, { 162, 10, -2 }, { 166, 10, -2 }, { 0, 10, 0 }, { -569, 10, -2 }, { 0, 10, 0 }, { 158, 10, -2 }, { 0, 10, 0 }, { -139, 10, -2 }, { 47, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 806924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2004, 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 } } } } }, 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 0.91", "11 0.91", "12 0.27", "13 -0.14", "14 0.13", "15 0.57", "16 0.57", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.13", "21 0.69", "23 0.15", "24 0.15", "25 0.37", "26 0.37", "27 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.49", "9 -0.49" } }, { 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 { 36, 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 { "14", "1 1 acceptor", "1 12 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "1 9 donor", "6 13 14 17 18 19 20 rings", "6 8 9 12 15 16 21 rings" } } }, count { heavy-atom 21, 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 5 } } }