PC-Compounds ::= { { id { id cid 54732224 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18 }, aid2 { 10, 11, 16, 30, 17, 9, 10, 8, 17, 28, 9, 14, 15, 19, 8, 10, 12, 11, 13, 16, 13, 20, 21, 22, 23, 24, 25, 26, 27, 18, 18, 29 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 247, 10, -3 }, { 32093, 10, -4 }, { 44852, 10, -4 }, { -21615, 10, -4 }, { 22341, 10, -4 }, { -4367, 10, -3 }, { -1681, 10, -4 }, { 12449, 10, -4 }, { -28814, 10, -4 }, { -8262, 10, -4 }, { 16107, 10, -4 }, { -9795, 10, -4 }, { -23623, 10, -4 }, { -48742, 10, -4 }, { -48755, 10, -4 }, { 29631, 10, -4 }, { 35814, 10, -4 }, { 39201, 10, -4 }, { -48408, 10, -4 }, { -5401, 10, -4 }, { -29985, 10, -4 }, { -44934, 10, -4 }, { -45519, 10, -4 }, { -59685, 10, -4 }, { -44947, 10, -4 }, { -59698, 10, -4 }, { -45543, 10, -4 }, { 19481, 10, -4 }, { 49734, 10, -4 }, { 41737, 10, -4 } }, y { { 19071, 10, -4 }, { 2665, 10, -3 }, { -19235, 10, -4 }, { 7749, 10, -4 }, { -14214, 10, -4 }, { -2, 10, -1 }, { -6474, 10, -4 }, { -4453, 10, -4 }, { -3669, 10, -4 }, { 5795, 10, -4 }, { 8851, 10, -4 }, { -18011, 10, -4 }, { -16492, 10, -4 }, { 5228, 10, -4 }, { 5222, 10, -4 }, { 13139, 10, -4 }, { -10896, 10, -4 }, { 3738, 10, -4 }, { -11911, 10, -4 }, { -27943, 10, -4 }, { -25282, 10, -4 }, { 15486, 10, -4 }, { -32, 10, -4 }, { 568, 10, -3 }, { 1548, 10, -3 }, { 5674, 10, -4 }, { -43, 10, -4 }, { -23954, 10, -4 }, { 6336, 10, -4 }, { 27943, 10, -4 } }, z { { -4, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { 6, 10, -4 }, { 5, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -3, 10, -4 }, { 12611, 10, -4 }, { -126, 10, -2 }, { 1, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 1, 10, -3 }, { 2, 10, -4 }, { 0, 10, 0 }, { 13172, 10, -4 }, { 21666, 10, -4 }, { 12679, 10, -4 }, { -13169, 10, -4 }, { -12656, 10, -4 }, { -21655, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { -1, 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 "034325C000000001" }, { 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 { 39713, 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 { 40741, 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 18059850692877874951", "10608611 8 18336542819339568012", "10967382 1 18410856585773583716", "11132069 177 18337944679448021121", "11471102 20 18410852166136159238", "11543360 7 15841268263639224349", "116883 192 18270687450524996676", "12236239 1 17917991673008549901", "12403259 415 18113614574077592133", "13140716 1 18410296942686959562", "13675066 3 17967535705099158713", "13760787 5 18341894091382768285", "13862211 1 18338792312735060527", "14115302 16 17967545566302281822", "14178342 30 17908687776943568130", "15042514 8 17833266416386418786", "15099037 51 18410290281361390943", "15196674 1 18410574024154504807", "15442244 35 18412547578733059104", "15536298 74 18341612641948904114", "16945 1 18338237068406044742", "17349148 13 17989209235303484703", "18186145 218 17749101214344806946", "200 152 17989481918540169295", "20281475 54 18343017830694201143", "20612939 158 18410011043840972005", "20645477 56 18114456859549644613", "20645477 70 18413108363833221726", "21033648 29 17968364702771027581", "21267235 1 18411146809372245274", "21452121 103 18340757235083192080", "21501502 16 18269552900169164222", "221490 88 18335709402769422386", "22182313 1 18042666373902223132", "23184049 59 18411424998835767275", "23402539 116 17988637455097795437", "23402655 69 18342457066578511828", "23463225 33 18411419527163457278", "23559900 14 18413105083047601290", "2748010 2 18337956808841898870", "29717793 49 17917988357024870029", "335352 9 18410856520990605950", "34934 24 18341043133691256548", "350125 39 18338240362324766064", "3545911 37 18337112370625938308", "474 4 17896604079587778196", "495365 180 17774709970022019192", "5104073 3 18338236067283260707", "633830 44 17313098683228071045", "69090 78 18341609330508351279", "7364860 26 18341331175984303080", "77779 3 18410294752422170515", "90127 26 17748827419260257973", "9709674 26 18263928902430288331", "9981440 41 17403165392723829137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35258, 10, -2 }, { 948, 10, -2 }, { 209, 10, -2 }, { 79, 10, -2 }, { 413, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { -189, 10, -2 }, { 0, 10, 0 }, { 92, 10, -2 }, { 11, 10, -2 }, { 0, 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 { 766327, 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 { 1964, 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 "2011.09.13" }, value ivec { 1, 2 } } } } }, 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 { "20", "1 -0.08", "10 0.3", "11 -0.01", "12 -0.15", "13 -0.15", "16 0.12", "17 0.62", "18 -0.14", "2 -0.53", "20 0.15", "21 0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.45", "4 -0.57", "5 -0.49", "6 0.14", "8 0.06", "9 0.17" } }, { 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 { 1, 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 { "8", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 6 14 15 hydrophobe", "5 1 7 8 10 11 rings", "6 4 7 9 10 12 13 rings", "6 5 8 11 16 17 18 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 44 } } }