PC-Compounds ::= { { id { id cid 70200023 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 29, 10, 11, 7, 10, 18, 11, 16, 17, 7, 9, 12, 13, 9, 10, 11, 14, 19, 15, 20, 15, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { -241, 10, -3 }, { -12531, 10, -4 }, { -27277, 10, -4 }, { 9133, 10, -4 }, { -30816, 10, -4 }, { 14709, 10, -4 }, { 18721, 10, -4 }, { -8709, 10, -4 }, { 393, 10, -4 }, { -4322, 10, -4 }, { -23043, 10, -4 }, { 24544, 10, -4 }, { 32159, 10, -4 }, { 37986, 10, -4 }, { 41787, 10, -4 }, { -25239, 10, -4 }, { -45086, 10, -4 }, { 12319, 10, -4 }, { 21964, 10, -4 }, { 35205, 10, -4 }, { 45485, 10, -4 }, { 52237, 10, -4 }, { -31221, 10, -4 }, { -14845, 10, -4 }, { -2598, 10, -3 }, { -469, 10, -2 }, { -48429, 10, -4 }, { -50654, 10, -4 }, { -11987, 10, -4 } }, y { { -21926, 10, -4 }, { 24902, 10, -4 }, { -1742, 10, -4 }, { 17972, 10, -4 }, { -356, 10, -3 }, { -5546, 10, -4 }, { 7764, 10, -4 }, { 1464, 10, -4 }, { -8497, 10, -4 }, { 15737, 10, -4 }, { -1363, 10, -4 }, { -15545, 10, -4 }, { 11106, 10, -4 }, { -12252, 10, -4 }, { 1056, 10, -4 }, { -2978, 10, -4 }, { -6594, 10, -4 }, { 27551, 10, -4 }, { -26044, 10, -4 }, { 21469, 10, -4 }, { -20104, 10, -4 }, { 3589, 10, -4 }, { 4011, 10, -4 }, { 257, 10, -4 }, { -12951, 10, -4 }, { -16289, 10, -4 }, { -6979, 10, -4 }, { 1203, 10, -4 }, { -22996, 10, -4 } }, z { { -4417, 10, -4 }, { -2, 10, -1 }, { -16978, 10, -4 }, { 191, 10, -4 }, { 5966, 10, -4 }, { -963, 10, -4 }, { 596, 10, -4 }, { -3368, 10, -4 }, { -3005, 10, -4 }, { -1687, 10, -4 }, { -5404, 10, -4 }, { -508, 10, -4 }, { 256, 10, -3 }, { 145, 10, -3 }, { 2982, 10, -4 }, { 19415, 10, -4 }, { 5171, 10, -4 }, { 1351, 10, -4 }, { -1663, 10, -4 }, { 3764, 10, -4 }, { 1777, 10, -4 }, { 4503, 10, -4 }, { 25348, 10, -4 }, { 19886, 10, -4 }, { 2386, 10, -3 }, { 9895, 10, -4 }, { -5226, 10, -4 }, { 10445, 10, -4 }, { -5663, 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 "042F2AD700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 52158, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30472, 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 { "10618630 7 18335423456494165228", "10967382 1 18339356470022087388", "11132069 177 18131060537475014838", "11471102 20 18410288133666395516", "11471102 22 18336557074288291075", "12032990 46 18408605833937303934", "12236239 1 17632294605854076255", "12251169 10 18201442501335227627", "13140716 1 18123182678638611448", "13172582 1 18343023323646181926", "13221675 6 18412260649379880614", "13296908 3 18187080641861672362", "14144814 61 18342172263403027746", "14787075 74 17751367393930422114", "14943859 89 14980242842030660787", "15196674 1 18410854322336498172", "15209294 21 17560805411576685944", "15309172 13 18343582940763250662", "15375462 189 18130785676663492224", "15375462 478 17988652899831775577", "15653759 3 17676487254527552163", "16945 1 18411414051154137868", "17844478 74 18261114058358095292", "200 152 18201430394486974143", "20510252 161 18201153261479866640", "20645477 70 18339630149264332854", "21029758 27 18261117378679318052", "21267235 1 18410862032182823518", "23184049 59 18342461460319525419", "2334 1 17690553513378087620", "23402539 116 18271514355909105398", "23463225 33 18410573981225827028", "23493267 7 17459176426360725961", "23557571 272 16805598183358755692", "23559900 14 17313659357075997234", "25610 137 18335140894938247012", "26918003 58 18040432196053983746", "2748010 2 18267859480880350980", "5104073 3 18267575815870967320", "77492 1 17632577179888675479" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32228, 10, -2 }, { 704, 10, -2 }, { 188, 10, -2 }, { 105, 10, -2 }, { 32, 10, -2 }, { 52, 10, -2 }, { -19, 10, -2 }, { -163, 10, -2 }, { -137, 10, -2 }, { -49, 10, -2 }, { 16, 10, -2 }, { 108, 10, -2 }, { -13, 10, -2 }, { 26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 693791, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1777, 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 { 2, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.53", "10 0.62", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.3", "17 0.3", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "29 0.45", "3 -0.57", "4 -0.55", "5 -0.66", "6 0.03", "7 0.12", "8 0.03", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 4 6 7 8 9 10 rings", "6 6 7 12 13 14 15 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 21 } } }