PC-Compounds ::= { { id { id cid 67034165 }, 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, 36 }, element { o, o, o, n, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 11, 33, 9, 19, 6, 7, 9, 19, 35, 36, 8, 13, 12, 23, 24, 11, 14, 10, 11, 19, 17, 18, 15, 25, 16, 26, 16, 27, 28, 20, 29, 21, 30, 22, 31, 22, 32, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 35162, 10, -4 }, { 7929, 10, -4 }, { 41139, 10, -4 }, { -579, 10, -4 }, { 31249, 10, -4 }, { 1251, 10, -4 }, { -13127, 10, -4 }, { 13282, 10, -4 }, { 9212, 10, -4 }, { 21989, 10, -4 }, { 2381, 10, -3 }, { -24333, 10, -4 }, { -871, 10, -3 }, { 15061, 10, -4 }, { -6786, 10, -4 }, { 5104, 10, -4 }, { -35762, 10, -4 }, { -23314, 10, -4 }, { 32473, 10, -4 }, { -46174, 10, -4 }, { -33723, 10, -4 }, { -45154, 10, -4 }, { -15422, 10, -4 }, { -11934, 10, -4 }, { -17998, 10, -4 }, { 24247, 10, -4 }, { -14539, 10, -4 }, { 6667, 10, -4 }, { -36881, 10, -4 }, { -14543, 10, -4 }, { -551, 10, -2 }, { -3294, 10, -3 }, { 41556, 10, -4 }, { -53267, 10, -4 }, { 23839, 10, -4 }, { 3783, 10, -3 } }, y { { 9907, 10, -4 }, { -2336, 10, -3 }, { -19775, 10, -4 }, { -1872, 10, -4 }, { -24383, 10, -4 }, { 11609, 10, -4 }, { -554, 10, -3 }, { 15209, 10, -4 }, { -1165, 10, -3 }, { -7597, 10, -4 }, { 5094, 10, -4 }, { -7188, 10, -4 }, { 21388, 10, -4 }, { 28506, 10, -4 }, { 34515, 10, -4 }, { 38079, 10, -4 }, { 739, 10, -4 }, { -16649, 10, -4 }, { -17794, 10, -4 }, { -795, 10, -4 }, { -18185, 10, -4 }, { -10258, 10, -4 }, { 1689, 10, -4 }, { -1509, 10, -3 }, { 19478, 10, -4 }, { 31674, 10, -4 }, { 41951, 10, -4 }, { 48288, 10, -4 }, { 7982, 10, -4 }, { -22981, 10, -4 }, { 5334, 10, -4 }, { -25567, 10, -4 }, { 2648, 10, -4 }, { -11466, 10, -4 }, { -22354, 10, -4 }, { -31639, 10, -4 } }, z { { -9908, 10, -4 }, { 10775, 10, -4 }, { 6708, 10, -4 }, { 8899, 10, -4 }, { -13642, 10, -4 }, { 453, 10, -3 }, { 15446, 10, -4 }, { -1737, 10, -4 }, { 7126, 10, -4 }, { 378, 10, -4 }, { -3716, 10, -4 }, { 5592, 10, -4 }, { 6353, 10, -4 }, { -6028, 10, -4 }, { 2043, 10, -4 }, { -415, 10, -3 }, { 6633, 10, -4 }, { -4606, 10, -4 }, { -1689, 10, -4 }, { -2524, 10, -4 }, { -13763, 10, -4 }, { -12721, 10, -4 }, { 23367, 10, -4 }, { 20723, 10, -4 }, { 11528, 10, -4 }, { -10918, 10, -4 }, { 3636, 10, -4 }, { -7501, 10, -4 }, { 14652, 10, -4 }, { -555, 10, -3 }, { -1677, 10, -4 }, { -21691, 10, -4 }, { -10813, 10, -4 }, { -19839, 10, -4 }, { -20281, 10, -4 }, { -16287, 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 "03FEDC3500000001" }, { 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 { 722542, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35545, 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 { "104564 63 18193838128830861905", "10764073 3 17476016568254174073", "10906281 52 18190191250894738392", "10967382 1 18336277841574971040", "11265709 11 18410291380935925856", "11578080 2 17773858853332900449", "116883 192 18268995293196984468", "12035759 4 18044370526519536937", "12422481 6 17623602773083877633", "12553582 1 18339095838279207458", "12730499 353 17972881651298964323", "12788726 201 18264494983883847266", "13004483 165 18266723710938429274", "13009979 54 17917723408940071299", "13083527 12 18339345427903853616", "13134695 92 18335980947438652084", "13140716 1 18118700833110513032", "14250199 8 18265611173054269325", "15210252 30 17676486142305759285", "16945 1 18192169293681987680", "17357779 13 18127393588765515183", "1813 80 18342465794094780895", "18335252 114 18339347588863663421", "19591789 44 16752694854949536953", "20626108 58 18059277868599649575", "21634736 98 18269840972363211221", "221357 26 18334284367449664821", "2255824 54 18124314071360427453", "22620623 9 17910689665495389422", "23114952 82 18115302427057303957", "2334 1 18263101967197556656", "23402539 116 18339355254283072762", "23419403 2 17682913913425846660", "23566358 2 18335133163897232124", "23598291 2 18272375274072719027", "238 59 17763177347140150063", "25 1 18116716424685228361", "2748010 2 18262817163631754096", "340366 18 18271798039248300639", "4280585 95 18341896268995024014", "46194498 28 18189322628265846389", "59444896 2 12227196164980414116", "7164475 11 18266459802604591838", "7471813 234 18336254661736603598", "81228 2 18266186023802938168", "84936 182 17840025474812855761", "9981440 41 17402318769091967577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42518, 10, -2 }, { 713, 10, -2 }, { 387, 10, -2 }, { 121, 10, -2 }, { 466, 10, -2 }, { 323, 10, -2 }, { 3, 10, -2 }, { -468, 10, -2 }, { 238, 10, -2 }, { -27, 10, -1 }, { 54, 10, -2 }, { 41, 10, -2 }, { -45, 10, -2 }, { -84, 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 { 936526, 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 { 2264, 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, 5, 10, 19, 16, 6, 11, 9, 17, 8, 4, 15, 18, 12, 2, 14, 7, 13, 3 } } } } }, 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 { "34", "1 -0.53", "10 0.03", "11 0.05", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.15", "35 0.37", "36 0.37", "4 -0.48", "5 -0.8", "6 0.12", "7 0.44", "8 0.03", "9 0.62" } }, { 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 { 3, 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 { "7", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 12 17 18 20 21 22 rings", "6 4 6 8 9 10 11 rings", "6 6 8 13 14 15 16 rings" } } }, count { heavy-atom 22, 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 7 } } }