PC-Compounds ::= { { id { id cid 8249 }, 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 { n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 8, 14, 14, 15, 14, 25, 26, 15, 27, 28, 15, 29, 30, 7, 8, 16, 17, 9, 10, 18, 19, 11, 20, 12, 21, 13, 22, 13, 23, 24 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 { { -9028, 10, -4 }, { -28847, 10, -4 }, { -27111, 10, -4 }, { -36276, 10, -4 }, { -21929, 10, -4 }, { 13411, 10, -4 }, { 20356, 10, -4 }, { -437, 10, -4 }, { 18606, 10, -4 }, { 28369, 10, -4 }, { 25029, 10, -4 }, { 3479, 10, -3 }, { 33119, 10, -4 }, { -212, 10, -2 }, { -28852, 10, -4 }, { 12623, 10, -4 }, { 19625, 10, -4 }, { -4627, 10, -4 }, { 491, 10, -4 }, { 12349, 10, -4 }, { 29715, 10, -4 }, { 23732, 10, -4 }, { 41085, 10, -4 }, { 38118, 10, -4 }, { -22104, 10, -4 }, { -36808, 10, -4 }, { -36369, 10, -4 }, { -41902, 10, -4 }, { -1595, 10, -3 }, { -22587, 10, -4 } }, y { { -10354, 10, -4 }, { 283, 10, -4 }, { -18493, 10, -4 }, { 22338, 10, -4 }, { 15019, 10, -4 }, { -19938, 10, -4 }, { -6896, 10, -4 }, { -20941, 10, -4 }, { 3902, 10, -4 }, { -5938, 10, -4 }, { 15957, 10, -4 }, { 6118, 10, -4 }, { 17066, 10, -4 }, { -9908, 10, -4 }, { 11784, 10, -4 }, { -21147, 10, -4 }, { -28295, 10, -4 }, { -3078, 10, -3 }, { -20164, 10, -4 }, { 3151, 10, -4 }, { -14402, 10, -4 }, { 24481, 10, -4 }, { 6983, 10, -4 }, { 26453, 10, -4 }, { -26229, 10, -4 }, { -17272, 10, -4 }, { 31303, 10, -4 }, { 21441, 10, -4 }, { 8326, 10, -4 }, { 24279, 10, -4 } }, z { { -4766, 10, -4 }, { -5677, 10, -4 }, { 8657, 10, -4 }, { -4168, 10, -4 }, { 12024, 10, -4 }, { -5969, 10, -4 }, { -291, 10, -3 }, { 367, 10, -4 }, { -11426, 10, -4 }, { 8362, 10, -4 }, { -8599, 10, -4 }, { 11191, 10, -4 }, { 271, 10, -3 }, { -358, 10, -4 }, { 564, 10, -4 }, { -16854, 10, -4 }, { -2503, 10, -4 }, { -2065, 10, -4 }, { 11273, 10, -4 }, { -20274, 10, -4 }, { 15036, 10, -4 }, { -15204, 10, -4 }, { 19998, 10, -4 }, { 4913, 10, -4 }, { 12878, 10, -4 }, { 11373, 10, -4 }, { 574, 10, -4 }, { -12559, 10, -4 }, { 16745, 10, -4 }, { 1611, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000203900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 444816, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30547, 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 { "11086676 242 17531519885369862076", "11127187 94 9943543906959098843", "11615756 256 18341060656767661545", "11615756 56 17987793145762697480", "11715629 250 18201725092987682590", "12162725 195 18408317813077129718", "12382932 28 18408602560892831484", "13618510 140 18412266142263348052", "13693222 7 18341626883838918051", "13764800 53 18340498832385711875", "15775835 57 18334014999268459740", "1798214 55 18342459222742031361", "18186145 218 17632028527981895214", "18522851 12 9583246101072480542", "18981168 100 18198366020566671667", "192875 21 18263906878027496101", "20233049 118 18201150044749646776", "20304884 271 18411141299097678263", "20510252 161 18268154338642989411", "20539926 19 18409736191983400076", "20767249 462 18410851049223317564", "20871999 31 10303819795363341979", "21524375 3 18341610451373684638", "21713013 43 11384117457259437737", "22749437 52 18411978023019943489", "230 275 18272092712247911806", "23419403 2 16473699337358584130", "23557571 272 17560516313001570863", "305870 269 18409726249155462098", "6049 1 18198087848509878751", "8050 44 18341330015863059301", "81228 2 17051891215007029462", "94968 8 9583220769408330428" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28379, 10, -2 }, { 676, 10, -2 }, { 25, 10, -1 }, { 108, 10, -2 }, { 187, 10, -2 }, { 3, 10, -2 }, { 8, 10, -2 }, { -358, 10, -2 }, { 101, 10, -2 }, { 98, 10, -2 }, { -5, 10, -2 }, { -42, 10, -2 }, { -14, 10, -2 }, { 15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 579449, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1588, 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, 53, 36, 7, 33, 5, 4, 49, 31, 41, 20, 37, 8, 34, 51, 47, 38, 6, 3, 12, 43, 19, 56, 46, 39, 22, 35, 2, 10, 15, 25, 29, 32, 30, 26, 44, 45, 54, 27, 28, 58, 57, 18, 48, 21, 42, 55, 40, 50, 17, 16, 11, 23, 9, 24, 14, 13, 52 } } } } }, 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 -0.7", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.71", "15 0.55", "2 -0.66", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 -0.85", "30 0.4", "4 -0.85", "5 -0.85", "6 0.14", "7 -0.14", "8 0.25", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "6", "1 3 donor", "1 4 donor", "1 5 donor", "4 1 2 3 14 cation", "4 2 4 5 15 cation", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 } } }