PC-Compounds ::= { { id { id cid 57091471 }, 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 { o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 17, 17, 17 }, aid2 { 7, 16, 13, 17, 14, 29, 16, 6, 7, 18, 19, 8, 9, 10, 11, 20, 12, 21, 14, 22, 13, 23, 13, 24, 15, 16, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, 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, 28, 29 }, conformers { { x { { -15015, 10, -4 }, { 45692, 10, -4 }, { -46588, 10, -4 }, { -24859, 10, -4 }, { -3792, 10, -4 }, { 9382, 10, -4 }, { -15446, 10, -4 }, { 13358, 10, -4 }, { 1761, 10, -3 }, { -25611, 10, -4 }, { 25561, 10, -4 }, { 29814, 10, -4 }, { 33789, 10, -4 }, { -36287, 10, -4 }, { -36196, 10, -4 }, { -25025, 10, -4 }, { 53609, 10, -4 }, { -4686, 10, -4 }, { -387, 10, -3 }, { 7041, 10, -4 }, { 1462, 10, -3 }, { -26015, 10, -4 }, { 28606, 10, -4 }, { 35708, 10, -4 }, { -44157, 10, -4 }, { 62714, 10, -4 }, { 56741, 10, -4 }, { 4853, 10, -3 }, { -53022, 10, -4 } }, y { { 9036, 10, -4 }, { 1516, 10, -4 }, { -13013, 10, -4 }, { 28084, 10, -4 }, { -10972, 10, -4 }, { -7653, 10, -4 }, { -5071, 10, -4 }, { -14379, 10, -4 }, { 2153, 10, -4 }, { -12217, 10, -4 }, { -11301, 10, -4 }, { 5232, 10, -4 }, { -1494, 10, -4 }, { -5368, 10, -4 }, { 7926, 10, -4 }, { 15877, 10, -4 }, { 11644, 10, -4 }, { -21892, 10, -4 }, { -7375, 10, -4 }, { -22046, 10, -4 }, { 7483, 10, -4 }, { -23013, 10, -4 }, { -16573, 10, -4 }, { 12955, 10, -4 }, { 13277, 10, -4 }, { 12739, 10, -4 }, { 8705, 10, -4 }, { 21347, 10, -4 }, { -7083, 10, -4 } }, z { { 5647, 10, -4 }, { -10304, 10, -4 }, { -9886, 10, -4 }, { -1893, 10, -4 }, { 14088, 10, -4 }, { 7594, 10, -4 }, { 6874, 10, -4 }, { -3962, 10, -4 }, { 13135, 10, -4 }, { 1879, 10, -4 }, { -9975, 10, -4 }, { 7123, 10, -4 }, { -4431, 10, -4 }, { -4864, 10, -4 }, { -6197, 10, -4 }, { -716, 10, -4 }, { -4111, 10, -4 }, { 14816, 10, -4 }, { 2446, 10, -3 }, { -8369, 10, -4 }, { 22123, 10, -4 }, { 2777, 10, -4 }, { -18975, 10, -4 }, { 11947, 10, -4 }, { -11251, 10, -4 }, { -10094, 10, -4 }, { 5965, 10, -4 }, { -4216, 10, -4 }, { -14138, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0367258F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 508263, 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 { 25372, 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 { "10498660 4 18261949657183526037", "11046707 91 12103846739483599568", "11543360 7 18272090487264831494", "11640471 11 16877943840774052658", "12173636 292 18267573608052295077", "12251169 10 8935000369174704611", "12507557 5 15936414476193700349", "12670546 177 17917152800996352300", "12670546 56 17822002104537977320", "13675066 3 12973604456596374790", "13705890 14 17346596348898689826", "13764800 53 17604446114920682033", "14123260 362 17458635505325928646", "14251764 38 18262523718629363948", "14350574 20 17131836516293429294", "14420673 8 9438862585348174612", "14739800 52 18115854373974802904", "15239191 94 13973963190440768782", "15537594 2 12751247999460493396", "15775835 57 16660642959761715042", "17134986 127 17471568833434875949", "1813 80 13901917730049618208", "18186145 218 17632856421218888802", "19141452 34 9799692597405244025", "19433438 38 18131351886555275822", "200 152 16558755619784148922", "20300324 65 18410293618513712237", "20361792 2 14333115356655653619", "20645477 70 17560814195391760078", "20871999 31 18272929410710940445", "21065199 12 10881696709974161782", "21713013 43 17275095154809559639", "22646028 28 13039181498618662548", "23114952 82 17986399884109997950", "231179 274 16008746909758322350", "23402539 116 18188486981763992190", "23402655 69 18201441333061873152", "235170 7 17846509110139793388", "23557571 272 18342742940123985911", "23559900 14 17913197672935595730", "2838139 119 18188495787133005140", "3268164 11 18409158914013655429", "328317 168 17894347795595698567", "3472631 163 18188770544332342061", "351380 180 18334575772105894308", "351380 3 13758362167617143716", "4028521 119 18333447634120072965", "42 15 9799694804775672190", "465052 167 13757502440140379935", "474 4 17167869685726062412", "83771 10 12463570673167179050", "9981440 41 18113054947959457562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 938, 10, -2 }, { 182, 10, -2 }, { 117, 10, -2 }, { 419, 10, -2 }, { 96, 10, -2 }, { 16, 10, -2 }, { 212, 10, -2 }, { -37, 10, -1 }, { -134, 10, -2 }, { -14, 10, -2 }, { 33, 10, -2 }, { -24, 10, -2 }, { 2, 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 { 696574, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1808, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 16, 20, 14, 21, 19, 17, 13, 12, 6, 22, 4, 10, 2, 8, 11, 5, 7, 15, 18, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 -0.14", "16 0.71", "17 0.28", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.45", "3 -0.53", "4 -0.57", "5 0.28", "6 -0.14", "7 -0.06", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 1 7 10 14 15 16 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 17, 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 } } }