PC-Compounds ::= { { id { id cid 54698086 }, 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, 37, 38 }, element { o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 10, 38, 12, 8, 12, 23, 9, 16, 17, 11, 18, 19, 9, 10, 12, 8, 10, 14, 13, 20, 21, 13, 15, 22, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -13705, 10, -4 }, { -22935, 10, -4 }, { -1331, 10, -4 }, { -4129, 10, -3 }, { 44746, 10, -4 }, { -19456, 10, -4 }, { 3902, 10, -4 }, { 811, 10, -3 }, { -34338, 10, -4 }, { -10517, 10, -4 }, { 3113, 10, -3 }, { -14881, 10, -4 }, { 21608, 10, -4 }, { 1365, 10, -3 }, { 2715, 10, -3 }, { -55433, 10, -4 }, { -40086, 10, -4 }, { 54713, 10, -4 }, { 48964, 10, -4 }, { -37639, 10, -4 }, { -37028, 10, -4 }, { 24271, 10, -4 }, { 2036, 10, -4 }, { 10912, 10, -4 }, { 34155, 10, -4 }, { -60568, 10, -4 }, { -60634, 10, -4 }, { -56448, 10, -4 }, { -44142, 10, -4 }, { -45466, 10, -4 }, { -29673, 10, -4 }, { 64794, 10, -4 }, { 52852, 10, -4 }, { 5496, 10, -3 }, { 59813, 10, -4 }, { 46476, 10, -4 }, { 4441, 10, -3 }, { -23329, 10, -4 } }, y { { 22995, 10, -4 }, { -23856, 10, -4 }, { -16545, 10, -4 }, { -169, 10, -4 }, { -2425, 10, -4 }, { -375, 10, -4 }, { 7136, 10, -4 }, { -6166, 10, -4 }, { 1131, 10, -4 }, { 9685, 10, -4 }, { 741, 10, -4 }, { -14553, 10, -4 }, { -9391, 10, -4 }, { 17206, 10, -4 }, { 1402, 10, -3 }, { -3414, 10, -4 }, { 12125, 10, -4 }, { 8085, 10, -4 }, { -16231, 10, -4 }, { -6681, 10, -4 }, { 10456, 10, -4 }, { -19874, 10, -4 }, { -26068, 10, -4 }, { 27691, 10, -4 }, { 22308, 10, -4 }, { -4681, 10, -4 }, { 4359, 10, -4 }, { -12923, 10, -4 }, { 20854, 10, -4 }, { 11078, 10, -4 }, { 14174, 10, -4 }, { 4029, 10, -4 }, { 14811, 10, -4 }, { 13859, 10, -4 }, { -1704, 10, -3 }, { -22023, 10, -4 }, { -20921, 10, -4 }, { 23973, 10, -4 } }, z { { -6385, 10, -4 }, { -2996, 10, -4 }, { -1574, 10, -4 }, { 6275, 10, -4 }, { 277, 10, -3 }, { -4735, 10, -4 }, { -2776, 10, -4 }, { -1361, 10, -4 }, { -64, 10, -2 }, { -4722, 10, -4 }, { 959, 10, -4 }, { -3018, 10, -4 }, { 438, 10, -4 }, { -2067, 10, -4 }, { -251, 10, -4 }, { 4163, 10, -4 }, { 14176, 10, -4 }, { 3389, 10, -4 }, { 4116, 10, -4 }, { -134, 10, -2 }, { -11514, 10, -4 }, { 1441, 10, -4 }, { -463, 10, -4 }, { -2984, 10, -4 }, { 142, 10, -4 }, { 13759, 10, -4 }, { -1553, 10, -4 }, { -1187, 10, -4 }, { 8931, 10, -4 }, { 23671, 10, -4 }, { 16854, 10, -4 }, { 48, 10, -2 }, { 11836, 10, -4 }, { -5921, 10, -4 }, { 5425, 10, -4 }, { -4846, 10, -4 }, { 1291, 10, -3 }, { -7052, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342A06600000001" }, { 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 { 671193, 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 { "11132069 177 18410283735846724636", "12236239 1 18131912654955162095", "12251169 10 18412265051468092909", "12390115 104 18129394699849693089", "12403814 3 18113615681651679253", "13140716 1 18337954622328894923", "13221675 6 18335136488201509470", "13551218 46 18338796715155614738", "13583140 156 16805590469861144741", "13675066 3 17967531276877074302", "13760787 5 18260545657927593516", "13862211 1 18408879629301765671", "14251764 18 18412821409121644066", "15196674 1 18337105674946068700", "15209294 21 17917152702075227377", "15238133 3 17346611758740578385", "15295992 7 17560796684113482811", "15375462 189 18041268903360570514", "16945 1 18409157797000287983", "17804303 29 18411699902591688460", "1813 80 17385446505607664014", "18769570 83 16128383631715467811", "19141452 34 18342455971356862455", "200 152 18131339834897882605", "20028762 73 18199471133571261103", "20261772 1 18409730668359889394", "20510252 161 18271241608364287144", "21029758 27 18040720255347830924", "21267235 1 18336267843460863378", "21501502 16 18266741479059442182", "21637258 2 15647052711509826731", "22182313 1 18193557757375923303", "23184049 59 18409736170555886861", "23402539 116 18202274815048285941", "23493267 7 17168693147058349453", "23559900 14 18341323462507759176", "25147074 1 18194405713006549261", "26918003 58 17385444336506845249", "2748010 2 18193549201795794574", "335352 9 18410290302561589887", "350125 39 18409167696905959452", "3545911 37 18410291424339272956", "4340502 62 15051737503727437117", "465052 167 18187374241705360539", "5104073 3 18339072804701915706", "542803 24 17489867146356555840", "69090 78 18342451551819528174", "7495541 125 14345801573731008812", "8809292 202 18260265282710709426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36433, 10, -2 }, { 106, 10, -1 }, { 198, 10, -2 }, { 84, 10, -2 }, { 185, 10, -2 }, { 17, 10, -2 }, { -14, 10, -2 }, { 62, 10, -2 }, { -312, 10, -2 }, { 1, 10, -1 }, { 14, 10, -2 }, { -61, 10, -2 }, { -17, 10, -2 }, { -47, 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 { 768918, 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 { 2064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 8, 6, 7, 2, 4, 5 } } } } }, 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 { "24", "1 -0.53", "10 0.05", "11 0.1", "12 0.62", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "17 0.27", "18 0.37", "19 0.37", "2 -0.57", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "3 -0.55", "38 0.45", "4 -0.81", "5 -0.84", "6 -0.12", "7 0.03", "8 0.12", "9 0.41" } }, { 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 donor", "1 4 cation", "1 5 cation", "6 3 6 7 8 10 12 rings", "6 7 8 11 13 14 15 rings" } } }, count { heavy-atom 19, 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 15 } } }