PC-Compounds ::= { { id { id cid 69571846 }, 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, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19 }, aid2 { 10, 11, 7, 7, 8, 10, 11, 10, 12, 24, 18, 9, 20, 21, 13, 14, 15, 15, 19, 16, 22, 17, 23, 25, 18, 26, 18, 27, 28, 29, 30 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, 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, 30 }, conformers { { x { { -1395, 10, -3 }, { -22542, 10, -4 }, { 52478, 10, -4 }, { 47129, 10, -4 }, { -17588, 10, -4 }, { -30762, 10, -4 }, { 44373, 10, -4 }, { -6639, 10, -4 }, { 677, 10, -3 }, { -2027, 10, -3 }, { -24673, 10, -4 }, { -38186, 10, -4 }, { 15944, 10, -4 }, { 10055, 10, -4 }, { -35639, 10, -4 }, { 28403, 10, -4 }, { 22513, 10, -4 }, { 31687, 10, -4 }, { -49106, 10, -4 }, { -7567, 10, -4 }, { -7451, 10, -4 }, { 13526, 10, -4 }, { 3092, 10, -4 }, { -33121, 10, -4 }, { -41381, 10, -4 }, { 35297, 10, -4 }, { 24736, 10, -4 }, { -44969, 10, -4 }, { -54575, 10, -4 }, { -56323, 10, -4 } }, y { { -23045, 10, -4 }, { 21809, 10, -4 }, { -789, 10, -3 }, { 11552, 10, -4 }, { -654, 10, -4 }, { -11665, 10, -4 }, { 1549, 10, -4 }, { -1088, 10, -4 }, { -401, 10, -4 }, { -12555, 10, -4 }, { 11331, 10, -4 }, { -337, 10, -4 }, { -10778, 10, -4 }, { 10621, 10, -4 }, { 10919, 10, -4 }, { -10132, 10, -4 }, { 11268, 10, -4 }, { 892, 10, -4 }, { -1395, 10, -4 }, { -10353, 10, -4 }, { 7179, 10, -4 }, { -19429, 10, -4 }, { 18845, 10, -4 }, { -1994, 10, -3 }, { 1999, 10, -3 }, { -18399, 10, -4 }, { 20016, 10, -4 }, { -4045, 10, -4 }, { 8026, 10, -4 }, { -91, 10, -2 } }, z { { 2122, 10, -4 }, { 12285, 10, -4 }, { -6515, 10, -4 }, { -15193, 10, -4 }, { 779, 10, -3 }, { -8379, 10, -4 }, { -8136, 10, -4 }, { 17406, 10, -4 }, { 10689, 10, -4 }, { 649, 10, -4 }, { 6217, 10, -4 }, { -10503, 10, -4 }, { 1234, 10, -3 }, { 2796, 10, -4 }, { -3749, 10, -4 }, { 6102, 10, -4 }, { -3443, 10, -4 }, { -179, 10, -3 }, { -20687, 10, -4 }, { 2321, 10, -3 }, { 24562, 10, -4 }, { 18457, 10, -4 }, { 1452, 10, -4 }, { -13785, 10, -4 }, { -5273, 10, -4 }, { 7613, 10, -4 }, { -95, 10, -2 }, { -30474, 10, -4 }, { -21826, 10, -4 }, { -17774, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0425950600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 455126, 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 { 40679, 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 17313098661616214781", "11543360 7 17917719015304565264", "12363563 72 16128376003557857872", "13296908 3 15841546366617994320", "13764800 53 14273736214202311865", "14251764 30 18052263087995313695", "14341114 176 10375876294464028430", "14341114 328 8502364572579608614", "15209294 21 11314029080062429660", "16752209 62 18131341986697921491", "17780758 139 10519164559817761750", "17870717 6 17560812008409036661", "1813 80 13110692682970548784", "18186145 218 17240777185388851186", "19784866 240 15554448539446722877", "19784866 34 16732982050768018624", "19862831 5 18334852831254682057", "200 152 15267339626236860151", "20112054 13 15285358413960319050", "20645476 183 18260259768136485043", "20871999 31 18202567271618114264", "21618674 25 14562800011846923233", "21637258 2 14692275280045503589", "231179 274 16587744231144785768", "23402539 116 18273215270622829217", "23402655 69 18040991817455346725", "23403322 49 16559033770260785887", "23500284 214 14634865336409258929", "23503953 91 10881405322102200919", "23559900 14 17917980694608093712", "23598291 2 18193552268487151826", "25 1 17313383409484553610", "26918003 58 13039183715096035487", "27216 239 14851894685394448197", "2838139 119 16661466455801361765", "3082319 5 18410007732394559657", "4028521 119 17675921001802439141", "56616090 284 18201430424462334343", "633830 44 17751080202526197073", "76465 3 15913329078781292350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35259, 10, -2 }, { 958, 10, -2 }, { 166, 10, -2 }, { 155, 10, -2 }, { 406, 10, -2 }, { 22, 10, -2 }, { 2, 10, -2 }, { -199, 10, -2 }, { 638, 10, -2 }, { -9, 10, -2 }, { -14, 10, -2 }, { -101, 10, -2 }, { -24, 10, -2 }, { -92, 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 { 754821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1944, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 6, 4, 8, 3, 5, 7, 10, 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 { "25", "1 -0.57", "10 0.69", "11 0.62", "12 -0.03", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.13", "19 0.14", "2 -0.57", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "3 -0.52", "4 -0.52", "5 -0.42", "6 -0.54", "7 0.91", "8 0.44", "9 -0.14" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 donor", "6 5 6 10 11 12 15 rings", "6 9 13 14 16 17 18 rings" } } }, count { heavy-atom 19, 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 4 } } }