PC-Compounds ::= { { id { id cid 56698144 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 35, 10, 13, 6, 10, 14, 12, 13, 24, 8, 20, 21, 10, 11, 13, 16, 22, 23, 11, 12, 15, 17, 25, 26, 27, 18, 28, 29, 30, 31, 19, 32, 19, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, 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, 31, 32, 33, 34, 35 }, conformers { { x { { 95, 10, -4 }, { -20605, 10, -4 }, { -1846, 10, -4 }, { -24956, 10, -4 }, { 18237, 10, -4 }, { -39473, 10, -4 }, { -2095, 10, -4 }, { -44701, 10, -4 }, { 19696, 10, -4 }, { -16649, 10, -4 }, { 5139, 10, -4 }, { 25907, 10, -4 }, { 4647, 10, -4 }, { -19673, 10, -4 }, { 27644, 10, -4 }, { -59842, 10, -4 }, { 39669, 10, -4 }, { 41402, 10, -4 }, { 47405, 10, -4 }, { -42383, 10, -4 }, { -43932, 10, -4 }, { -40093, 10, -4 }, { -41722, 10, -4 }, { 23, 10, -1 }, { -22878, 10, -4 }, { -8816, 10, -4 }, { -23866, 10, -4 }, { 23319, 10, -4 }, { -64763, 10, -4 }, { -63145, 10, -4 }, { -63159, 10, -4 }, { 44428, 10, -4 }, { 47423, 10, -4 }, { 58095, 10, -4 }, { -9493, 10, -4 } }, y { { -19568, 10, -4 }, { 5118, 10, -4 }, { 28167, 10, -4 }, { 3009, 10, -4 }, { 17501, 10, -4 }, { 2532, 10, -4 }, { 4497, 10, -4 }, { -11686, 10, -4 }, { -6561, 10, -4 }, { 4285, 10, -4 }, { -6898, 10, -4 }, { 5776, 10, -4 }, { 17712, 10, -4 }, { 2063, 10, -4 }, { -18125, 10, -4 }, { -12257, 10, -4 }, { 6653, 10, -4 }, { -17296, 10, -4 }, { -4923, 10, -4 }, { 8434, 10, -4 }, { 7373, 10, -4 }, { -16322, 10, -4 }, { -17775, 10, -4 }, { 26326, 10, -4 }, { -7461, 10, -4 }, { 2647, 10, -4 }, { 10264, 10, -4 }, { -27962, 10, -4 }, { -8062, 10, -4 }, { -6622, 10, -4 }, { -22622, 10, -4 }, { 16273, 10, -4 }, { -26337, 10, -4 }, { -4305, 10, -4 }, { -18911, 10, -4 } }, z { { -561, 10, -3 }, { -17676, 10, -4 }, { -1289, 10, -4 }, { 5103, 10, -4 }, { 952, 10, -4 }, { 3942, 10, -4 }, { -3631, 10, -4 }, { 2285, 10, -4 }, { -115, 10, -3 }, { -6028, 10, -4 }, { -3558, 10, -4 }, { 1064, 10, -4 }, { -1246, 10, -4 }, { 18691, 10, -4 }, { -975, 10, -4 }, { 845, 10, -4 }, { 3397, 10, -4 }, { 135, 10, -3 }, { 3533, 10, -4 }, { -4831, 10, -4 }, { 12706, 10, -4 }, { -6523, 10, -4 }, { 10903, 10, -4 }, { 2588, 10, -4 }, { 23017, 10, -4 }, { 19379, 10, -4 }, { 24606, 10, -4 }, { -2636, 10, -4 }, { 9677, 10, -4 }, { -7938, 10, -4 }, { -308, 10, -4 }, { 511, 10, -3 }, { 1454, 10, -4 }, { 5339, 10, -4 }, { -7047, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0361252000000003" }, { 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 { 503962, 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 { 35546, 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 { "10366900 7 17749116573385163258", "106641 1 18270673277328092602", "11796584 16 16805323305699718699", "11806522 49 18410294722378407531", "12011746 2 18335708259954628646", "12032990 46 18336827502951988102", "12236239 1 17704072910805629741", "12251169 10 18272652363275994654", "12596602 18 17489591181390571315", "12892183 10 17417813889950832010", "13140716 1 18196081369244432760", "13544653 18 18187373107712408633", "13675066 3 17704069560293334480", "13862211 1 18410008827738320698", "14252887 29 18202008698563616582", "14787075 74 18114185271787966306", "14790565 3 17181944778528474964", "15196674 1 18411138004557016912", "15309172 13 18272647905495651846", "15375462 189 17988916769516097656", "15375462 478 17918279735943061193", "16752209 62 15068608397459557173", "16945 1 18412256230117054372", "17862501 102 18202284719037232931", "200 152 18343299275906821155", "20028762 73 18059291071556556103", "20261772 1 18202280320637560382", "20645477 70 18260265286773353728", "21267235 1 18412549786800059798", "23184049 59 18343864407397582796", "2334 1 17907287003767782820", "23402539 116 18408601431738120449", "23557571 272 17022895757325435508", "23559900 14 16226339200053952084", "2748010 2 18052528882013933956", "3286 77 18335985345912456925", "4047638 21 12031791365875282758", "465052 167 18410580603759825543", "5104073 3 18197768921939937456", "76465 3 18187077313141088850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 979, 10, -2 }, { 204, 10, -2 }, { 101, 10, -2 }, { 713, 10, -2 }, { 49, 10, -2 }, { -12, 10, -2 }, { -502, 10, -2 }, { -148, 10, -2 }, { -77, 10, -2 }, { 16, 10, -2 }, { 68, 10, -2 }, { 1, 10, -1 }, { 11, 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 { 769962, 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 { 2032, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 26, 28, 25, 18, 16, 22, 9, 19, 29, 27, 7, 20, 24, 5, 17, 11, 13, 21, 23, 6, 8, 15, 2, 14, 10, 1, 4, 12 } } } } }, 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 0.05", "12 0.12", "13 0.62", "14 0.3", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "24 0.37", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "4 -0.66", "5 -0.55", "6 0.3", "7 0.03", "9 0.03" } }, { 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 { 4, 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 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 5 7 9 11 12 13 rings", "6 9 12 15 17 18 19 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 21 } } }