PC-Compound ::= { id { id cid 4090851 }, 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, 31, 32, 33, 34, 35 }, element { o, o, o, n, n, n, c, 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, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 17, 17, 17 }, aid2 { 14, 15, 16, 7, 8, 9, 18, 14, 15, 17, 16, 34, 35, 13, 14, 19, 11, 20, 21, 12, 22, 23, 11, 12, 16, 24, 25, 26, 27, 28, 15, 29, 30, 31, 32, 33 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 13, bottom 14, below 19, parity any, type tetrahedral } }, 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, 31, 32, 33, 34, 35 }, conformers { { x { { 25972, 10, -4 }, { 25505, 10, -4 }, { -33119, 10, -4 }, { -1102, 10, -4 }, { 28505, 10, -4 }, { -36686, 10, -4 }, { 12369, 10, -4 }, { -12124, 10, -4 }, { -3753, 10, -4 }, { -28618, 10, -4 }, { -25322, 10, -4 }, { -16861, 10, -4 }, { 13222, 10, -4 }, { 23122, 10, -4 }, { 2301, 10, -3 }, { -32913, 10, -4 }, { 38793, 10, -4 }, { -856, 10, -4 }, { 13852, 10, -4 }, { -12588, 10, -4 }, { -9513, 10, -4 }, { 4315, 10, -4 }, { -4249, 10, -4 }, { -37208, 10, -4 }, { -24716, 10, -4 }, { -33373, 10, -4 }, { -18702, 10, -4 }, { -15654, 10, -4 }, { 17655, 10, -4 }, { 3972, 10, -4 }, { 42707, 10, -4 }, { 34422, 10, -4 }, { 46848, 10, -4 }, { -39759, 10, -4 }, { -3701, 10, -3 } }, y { { -20282, 10, -4 }, { 2478, 10, -3 }, { 11875, 10, -4 }, { -10765, 10, -4 }, { 2774, 10, -4 }, { 15311, 10, -4 }, { -8006, 10, -4 }, { -996, 10, -3 }, { -1875, 10, -4 }, { -6174, 10, -4 }, { -14152, 10, -4 }, { -5982, 10, -4 }, { 6533, 10, -4 }, { -9672, 10, -4 }, { 12807, 10, -4 }, { 7801, 10, -4 }, { 4987, 10, -4 }, { -20476, 10, -4 }, { -15034, 10, -4 }, { 17, 10, -3 }, { -16869, 10, -4 }, { -3149, 10, -4 }, { 8562, 10, -4 }, { -10932, 10, -4 }, { -24791, 10, -4 }, { -13307, 10, -4 }, { 526, 10, -4 }, { -16095, 10, -4 }, { 709, 10, -3 }, { 12309, 10, -4 }, { 15171, 10, -4 }, { 3276, 10, -4 }, { -226, 10, -3 }, { 24913, 10, -4 }, { 11588, 10, -4 } }, z { { -6171, 10, -4 }, { 4127, 10, -4 }, { 9824, 10, -4 }, { 3475, 10, -4 }, { -325, 10, -3 }, { -12644, 10, -4 }, { 9568, 10, -4 }, { 13747, 10, -4 }, { -8423, 10, -4 }, { -5241, 10, -4 }, { 7385, 10, -4 }, { -15021, 10, -4 }, { 13968, 10, -4 }, { -79, 10, -3 }, { 4437, 10, -4 }, { -1764, 10, -4 }, { -13227, 10, -4 }, { 63, 10, -4 }, { 1783, 10, -3 }, { 17785, 10, -4 }, { 21837, 10, -4 }, { -15691, 10, -4 }, { -5205, 10, -4 }, { -1016, 10, -3 }, { 4731, 10, -4 }, { 14786, 10, -4 }, { -23633, 10, -4 }, { -19137, 10, -4 }, { 23983, 10, -4 }, { 14117, 10, -4 }, { -12628, 10, -4 }, { -2311, 10, -3 }, { -11726, 10, -4 }, { -11493, 10, -4 }, { -22077, 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 "003E6BE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 322426, 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 { 40596, 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 { "10062212 137 14404641865086698559", "10498660 4 17967807254390929853", "10608611 8 18335699485362615353", "11031198 65 18410860970935394486", "11615756 256 18188780568321760764", "11715629 250 18340759463574982893", "12173636 292 18260258660192879463", "12491281 212 18411985741234014345", "12932764 1 17632293531542760787", "13693222 15 11602819107711625297", "13764800 53 17749392576668373777", "14386348 128 17749383745972909509", "15309172 13 16660361467969223211", "15775835 57 16660358194850475192", "16945 1 18266170622292976331", "17834072 14 11239993417429875897", "18186145 218 18272653458487211457", "18981168 100 18334564772241040065", "19862831 5 16558752316801070519", "20645476 183 17704069607628035935", "20653085 51 18272650143231492435", "21069387 34 13326853314115267820", "21486144 27 18260823800178545735", "22802520 49 18411141328877580472", "23557571 272 17606412191787788875", "25 1 18410299077317100690", "57812782 119 10375874056369374575", "6049 1 18337685220521259707", "74978 22 16917342671065408247", "76465 3 12031790219214136068", "81228 2 17097223959002589123", "93112 12 18131067147276670239", "9882013 296 16153714249426280505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3173, 10, -1 }, { 659, 10, -2 }, { 183, 10, -2 }, { 142, 10, -2 }, { 57, 10, -2 }, { 39, 10, -2 }, { 5, 10, -2 }, { 224, 10, -2 }, { 156, 10, -2 }, { -33, 10, -2 }, { -15, 10, -2 }, { 11, 10, -2 }, { 3, 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 { 660126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1816, 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, 11, 32, 18, 38, 14, 25, 9, 34, 3, 27, 5, 33, 10, 13, 37, 17, 4, 15, 24, 36, 12, 2, 23, 8, 30, 35, 16, 21, 7, 26, 6, 29, 28, 31, 19, 20, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.57", "10 0.06", "13 0.06", "14 0.57", "15 0.57", "16 0.57", "17 0.3", "18 0.45", "2 -0.57", "3 -0.57", "34 0.37", "35 0.37", "4 -0.96", "5 -0.42", "6 -0.8", "7 0.56", "8 0.5", "9 0.5" } }, { 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 { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "5 5 7 13 14 15 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }