PC-Compounds ::= { { id { id cid 70438844 }, 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 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 6, 13, 16, 33, 17, 34, 5, 7, 8, 19, 6, 9, 10, 20, 21, 22, 23, 24, 25, 11, 26, 12, 27, 12, 28, 29, 14, 15, 17, 30, 16, 31, 18, 18, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -1241, 10, -4 }, { 46352, 10, -4 }, { 26316, 10, -4 }, { -24415, 10, -4 }, { -22767, 10, -4 }, { -11245, 10, -4 }, { -36425, 10, -4 }, { -25539, 10, -4 }, { -32908, 10, -4 }, { -9865, 10, -4 }, { -31527, 10, -4 }, { -20006, 10, -4 }, { 1127, 10, -3 }, { 12504, 10, -4 }, { 22643, 10, -4 }, { 35252, 10, -4 }, { 25113, 10, -4 }, { 36487, 10, -4 }, { -15607, 10, -4 }, { -35653, 10, -4 }, { -36794, 10, -4 }, { -4595, 10, -3 }, { -25801, 10, -4 }, { -16945, 10, -4 }, { -34617, 10, -4 }, { -41973, 10, -4 }, { -1004, 10, -4 }, { -39424, 10, -4 }, { -18943, 10, -4 }, { 3795, 10, -4 }, { 21602, 10, -4 }, { 46344, 10, -4 }, { 43652, 10, -4 }, { 35728, 10, -4 } }, y { { 746, 10, -4 }, { -4077, 10, -4 }, { 7954, 10, -4 }, { 15837, 10, -4 }, { 1378, 10, -4 }, { -5537, 10, -4 }, { 18378, 10, -4 }, { 24679, 10, -4 }, { -521, 10, -3 }, { -19041, 10, -4 }, { -18715, 10, -4 }, { -2563, 10, -3 }, { 1139, 10, -4 }, { 4384, 10, -4 }, { -1705, 10, -4 }, { -1304, 10, -4 }, { 4784, 10, -4 }, { 194, 10, -3 }, { 19459, 10, -4 }, { 12318, 10, -4 }, { 28907, 10, -4 }, { 1597, 10, -3 }, { 35272, 10, -4 }, { 23164, 10, -4 }, { 22531, 10, -4 }, { -4, 10, -3 }, { -24611, 10, -4 }, { -23848, 10, -4 }, { -36151, 10, -4 }, { 6791, 10, -4 }, { -4229, 10, -4 }, { 2234, 10, -4 }, { -6106, 10, -4 }, { 7756, 10, -4 } }, z { { 11884, 10, -4 }, { 14949, 10, -4 }, { -26671, 10, -4 }, { 4702, 10, -4 }, { 1355, 10, -4 }, { 5095, 10, -4 }, { 13997, 10, -4 }, { -7852, 10, -4 }, { -5596, 10, -4 }, { 1885, 10, -4 }, { -8806, 10, -4 }, { -5066, 10, -4 }, { 5974, 10, -4 }, { -7536, 10, -4 }, { 1353, 10, -3 }, { 7578, 10, -4 }, { -1349, 10, -3 }, { -5933, 10, -4 }, { 10142, 10, -4 }, { 23093, 10, -4 }, { 16998, 10, -4 }, { 9156, 10, -4 }, { -5071, 10, -4 }, { -14475, 10, -4 }, { -13591, 10, -4 }, { -8618, 10, -4 }, { 4815, 10, -4 }, { -14214, 10, -4 }, { -7545, 10, -4 }, { -13574, 10, -4 }, { 24053, 10, -4 }, { -10509, 10, -4 }, { 24071, 10, -4 }, { -29115, 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 "0432CFBC00000001" }, { 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 { 568489, 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 { 30446, 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 { "11582403 64 15905099148047337297", "11615757 297 16588024619067392424", "11725454 13 16698036165027753144", "12173636 292 17986679169144238097", "12236239 1 18040710376906855323", "12500047 106 18271800186241084394", "13134695 92 16298651851136378590", "13296908 3 16845583023361948790", "13583140 156 17701791407177590874", "15375358 24 16917065542748406704", "16752209 62 18338783590210064995", "16945 1 18271528692895145451", "1741750 31 18129664093393902593", "18186145 218 17845943909259511449", "19049666 15 17346331348973434446", "192875 21 18041267863582722533", "20279233 1 17060341842080802614", "20645477 56 18272371949298735169", "20645477 70 15195292980144689452", "21524375 3 18262802844184292137", "21756936 100 17532966928418595052", "22112679 90 18260268568102189133", "23402539 116 18200577194838559695", "23419403 2 17624653077113619645", "23526113 38 16702016431247886195", "23557571 272 17846504754895313576", "23559900 14 17917713449343376258", "23598291 2 17967251988255248582", "3082319 5 18114181994548597390", "312423 11 18041009482761343074", "474 4 17024883799314027660", "6992083 37 17967808323563161422", "74978 22 16805602624639710962", "7615 1 18114744936001716004", "77492 1 18040716986893113738", "81228 2 18269836574707051467", "88987 49 18342746221146651676", "90525 40 18260551099846439935", "9862522 239 17753035121020581981", "9981440 41 17030788284071721056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35282, 10, -2 }, { 749, 10, -2 }, { 22, 10, -1 }, { 163, 10, -2 }, { 46, 10, -1 }, { 33, 10, -2 }, { 59, 10, -2 }, { -99, 10, -2 }, { -53, 10, -2 }, { -354, 10, -2 }, { 26, 10, -2 }, { 144, 10, -2 }, { -44, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 754967, 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 { 196, 10, 0 } } } } }, 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, 3, 14, 7, 6, 5, 12, 13, 11, 10, 4, 2, 8, 9 } } } } }, 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 { "25", "1 -0.17", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "2 -0.53", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "4 0.14", "5 -0.14", "6 0.08", "9 -0.15" } }, { 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "3 4 7 8 hydrophobe", "6 13 14 15 16 17 18 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 18, 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 } } }