PC-Compounds ::= { { id { id cid 6538535 }, 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, 39, 40 }, element { o, o, o, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 12, 17, 10, 13, 14, 9, 10, 13, 13, 14, 28, 10, 11, 14, 11, 12, 15, 16, 19, 25, 20, 17, 26, 18, 27, 23, 21, 24, 22, 29, 30, 31, 32, 22, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 10, lbottom 14, right 11, rtop 25, rbottom 8, parity opposite, type planar } }, 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, 39, 40 }, conformers { { x { { 5235, 10, -3 }, { -9262, 10, -4 }, { -20715, 10, -4 }, { 23403, 10, -4 }, { -15985, 10, -4 }, { 977, 10, -4 }, { 7629, 10, -4 }, { 31685, 10, -4 }, { -30041, 10, -4 }, { -6579, 10, -4 }, { 17231, 10, -4 }, { 39692, 10, -4 }, { -12659, 10, -4 }, { 11701, 10, -4 }, { 38964, 10, -4 }, { -3404, 10, -3 }, { 51822, 10, -4 }, { -47567, 10, -4 }, { -39309, 10, -4 }, { 37947, 10, -4 }, { -56965, 10, -4 }, { -52837, 10, -4 }, { 64546, 10, -4 }, { -51987, 10, -4 }, { 14626, 10, -4 }, { 35665, 10, -4 }, { -27233, 10, -4 }, { 3345, 10, -4 }, { -36646, 10, -4 }, { 4755, 10, -3 }, { 31643, 10, -4 }, { 33198, 10, -4 }, { -67531, 10, -4 }, { -60139, 10, -4 }, { 71823, 10, -4 }, { 68734, 10, -4 }, { 63177, 10, -4 }, { -44765, 10, -4 }, { -53021, 10, -4 }, { -61611, 10, -4 } }, y { { 3602, 10, -4 }, { 16603, 10, -4 }, { -28055, 10, -4 }, { -17001, 10, -4 }, { -5409, 10, -4 }, { -22032, 10, -4 }, { 761, 10, -4 }, { 7612, 10, -4 }, { -1889, 10, -4 }, { 4991, 10, -4 }, { 10123, 10, -4 }, { 5597, 10, -4 }, { -19062, 10, -4 }, { -13354, 10, -4 }, { 6975, 10, -4 }, { 10752, 10, -4 }, { 4456, 10, -4 }, { 14138, 10, -4 }, { -11212, 10, -4 }, { 5091, 10, -4 }, { 4847, 10, -4 }, { -7827, 10, -4 }, { 2607, 10, -4 }, { 27686, 10, -4 }, { 20628, 10, -4 }, { 8133, 10, -4 }, { 17987, 10, -4 }, { -31844, 10, -4 }, { -20866, 10, -4 }, { 5821, 10, -4 }, { 13345, 10, -4 }, { -432, 10, -3 }, { 7364, 10, -4 }, { -14984, 10, -4 }, { 10169, 10, -4 }, { -728, 10, -3 }, { 3461, 10, -4 }, { 35334, 10, -4 }, { 27952, 10, -4 }, { 30399, 10, -4 } }, z { { 5786, 10, -4 }, { 4941, 10, -4 }, { -4644, 10, -4 }, { -155, 10, -3 }, { 22, 10, -4 }, { -1732, 10, -4 }, { 507, 10, -4 }, { -261, 10, -4 }, { 391, 10, -4 }, { 1859, 10, -4 }, { 768, 10, -4 }, { 10302, 10, -4 }, { -2059, 10, -4 }, { -963, 10, -4 }, { -11953, 10, -4 }, { -372, 10, -3 }, { -7767, 10, -4 }, { -3361, 10, -4 }, { 4853, 10, -4 }, { 24905, 10, -4 }, { 1105, 10, -4 }, { 5212, 10, -4 }, { -14887, 10, -4 }, { -7755, 10, -4 }, { 1853, 10, -4 }, { -22179, 10, -4 }, { -8081, 10, -4 }, { -2943, 10, -4 }, { 9006, 10, -4 }, { 30109, 10, -4 }, { 28359, 10, -4 }, { 27847, 10, -4 }, { 146, 10, -3 }, { 8877, 10, -4 }, { -11783, 10, -4 }, { -12769, 10, -4 }, { -25712, 10, -4 }, { -4697, 10, -4 }, { -18648, 10, -4 }, { -3284, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0063C52700000002" }, { 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 { 808501, 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 { 40598, 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 { "10554248 39 17823119164722104375", "10670039 82 18340213990292310780", "10912923 1 17167857577865368393", "11646440 116 18060429040262562153", "12107183 9 16810363286454905929", "12236239 1 17821729446897230808", "12390115 104 18270691874605341401", "12403259 415 18272086123425331464", "12596602 18 16587744244035203137", "12788726 201 17916589730404441672", "12969540 114 17561073705425268021", "13140716 1 18125152985794550537", "13533116 47 17845938429398459830", "13544592 145 17989208174567960008", "14341114 328 17385720296502857473", "15042514 8 18122067761285540923", "15196674 1 18410012087971640431", "15238133 3 18187638107717136440", "1601671 61 18334858303243912572", "17138139 8 12678880321368217637", "18681886 176 18336269041566958436", "19784866 170 18334579027437799543", "200 152 15267070246072716834", "21033648 29 18271798030152035185", "21267235 1 18339370776669238379", "21279426 13 18269843025384004798", "21421861 104 17459738234285325050", "2215653 11 17703798011629526084", "22182313 1 18270137759194140623", "23402539 116 18272647973882657005", "23559900 14 18060139886195627008", "23569914 152 16334986032682903605", "23569943 247 17130444392802504030", "293599 30 18412546492259125565", "3004659 81 18335426738740775126", "335352 9 18413110580421059236", "350125 39 18265331712348875998", "3545911 37 18343024393404268399", "4015057 19 16128083555140218371", "495365 180 17203320135613690018", "5104073 3 18263085418967867843", "5385378 56 18269846328562248747", "542803 24 17749108906826276532", "59755656 215 18271531909989096478", "59755656 520 17775014492073210943", "633830 44 18270953674231029868", "7226269 152 18202283610545579512", "8272917 22 17095520657003972640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46047, 10, -2 }, { 1427, 10, -2 }, { 217, 10, -2 }, { 12, 10, -1 }, { 233, 10, -2 }, { 54, 10, -2 }, { -54, 10, -2 }, { -559, 10, -2 }, { 183, 10, -2 }, { -285, 10, -2 }, { 45, 10, -2 }, { 206, 10, -2 }, { -25, 10, -2 }, { 58, 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 { 1012948, 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 { 2481, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 11, 7, 9, 4, 5, 1, 12, 6, 10, 3, 8 } } } } }, 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 { "31", "1 -0.28", "10 0.62", "11 -0.1", "12 -0.04", "13 0.69", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.04", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 0.18", "24 0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.03", "8 -0.05", "9 0.12" } }, { 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 { 24, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 8 12 15 17 rings", "6 5 6 7 10 13 14 rings", "6 9 16 18 19 21 22 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }