PC-Compounds ::= { { id { id cid 10331389 }, 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 { f, f, f, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 16, 16, 16, 5, 12, 22, 6, 7, 17, 8, 18, 19, 9, 20, 21, 9, 10, 11, 13, 23, 14, 24, 15, 25, 26, 14, 16, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 17, parity any, type tetrahedral } }, 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 { { -3674, 10, -3 }, { -44721, 10, -4 }, { -36712, 10, -4 }, { 38879, 10, -4 }, { 25338, 10, -4 }, { 16309, 10, -4 }, { 18374, 10, -4 }, { 2824, 10, -4 }, { 3996, 10, -4 }, { -9592, 10, -4 }, { -7225, 10, -4 }, { 45141, 10, -4 }, { -20964, 10, -4 }, { -19789, 10, -4 }, { 59393, 10, -4 }, { -3451, 10, -3 }, { 25606, 10, -4 }, { 18367, 10, -4 }, { 16973, 10, -4 }, { 20614, 10, -4 }, { 20998, 10, -4 }, { 4442, 10, -3 }, { -10427, 10, -4 }, { -6341, 10, -4 }, { 39712, 10, -4 }, { 45228, 10, -4 }, { -28638, 10, -4 }, { 6557, 10, -3 }, { 59766, 10, -4 }, { 63893, 10, -4 } }, y { { 1376, 10, -3 }, { -3106, 10, -4 }, { 1405, 10, -3 }, { -2345, 10, -4 }, { -3432, 10, -4 }, { 815, 10, -3 }, { -16441, 10, -4 }, { 1667, 10, -4 }, { -12287, 10, -4 }, { 7793, 10, -4 }, { -20397, 10, -4 }, { 10086, 10, -4 }, { -309, 10, -4 }, { -14299, 10, -4 }, { 11152, 10, -4 }, { 5957, 10, -4 }, { -3428, 10, -4 }, { 11172, 10, -4 }, { 16805, 10, -4 }, { -24719, 10, -4 }, { -19244, 10, -4 }, { -10302, 10, -4 }, { 18612, 10, -4 }, { -31207, 10, -4 }, { 18798, 10, -4 }, { 10724, 10, -4 }, { -20613, 10, -4 }, { 2956, 10, -4 }, { 10892, 10, -4 }, { 20571, 10, -4 } }, z { { -1096, 10, -3 }, { 207, 10, -4 }, { 10784, 10, -4 }, { -1499, 10, -4 }, { 3688, 10, -4 }, { -1013, 10, -4 }, { -781, 10, -4 }, { -357, 10, -4 }, { -229, 10, -4 }, { -344, 10, -4 }, { -9, 10, -3 }, { 2813, 10, -4 }, { -73, 10, -4 }, { 51, 10, -4 }, { -2206, 10, -4 }, { 9, 10, -4 }, { 14696, 10, -4 }, { -11347, 10, -4 }, { 5652, 10, -4 }, { 6014, 10, -4 }, { -11046, 10, -4 }, { 1651, 10, -4 }, { -555, 10, -4 }, { -106, 10, -4 }, { -1006, 10, -4 }, { 1376, 10, -3 }, { 201, 10, -4 }, { 1619, 10, -4 }, { -13149, 10, -4 }, { 1095, 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 "009DA4FD00000001" }, { 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 { 23232, 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 { 20381, 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 { "10014705 185 18334008410656629164", "11132069 177 18334574655256031372", "11543360 7 15913033352870880716", "12346645 44 18341333297086107339", "12390115 104 18129115445487041217", "12403814 3 17531240673276420732", "12500047 106 18341608261230241074", "13214271 11 18260830435713282702", "13380535 76 18411419509641203366", "13583140 156 16443336594187111821", "13675066 3 17458346312546305058", "14897335 6 18411417310807631030", "14943859 89 18334575750330338546", "15196674 1 18410573955113320170", "15375358 24 18202285814385703782", "15501527 16 18410575128346267296", "15536298 74 18342740672244356894", "16945 1 18194119612550825647", "18186145 218 18269560442342544239", "19784866 170 18259706696707551514", "200 152 16128660751811318306", "20281389 69 18187642531670763332", "204376 136 18408886226297503858", "20645477 56 18411139168783362938", "20645477 70 17703517606163463102", "23402539 116 18272081725336297596", "23402655 69 18200867388445828925", "23557571 272 18058739142430368462", "23559900 14 18272937129294692110", "293599 30 18411139143250981452", "296302 2 18408603651867064202", "34934 24 18334006186037571498", "3545911 37 18411984680614416958", "366044 4 18410855477688131498", "449060 50 18410014329580396742", "449060 62 18412825764086522370", "474 4 17676774283572417820", "4990 188 17704078382683622974", "5104073 3 18335985276707755738", "53812653 166 18413666924582955746", "633830 44 17986396594307305071", "7364860 26 18268991990990281902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30247, 10, -2 }, { 952, 10, -2 }, { 174, 10, -2 }, { 71, 10, -2 }, { 782, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { -507, 10, -2 }, { 16, 10, -2 }, { -45, 10, -2 }, { 2, 10, -2 }, { -27, 10, -2 }, { -15, 10, -2 }, { -2, 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 { 641007, 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 { 1723, 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 "2010.05.05" }, value ivec { 1, 6, 8, 2, 3, 4, 5, 7 } } } } }, 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 { "19", "1 -0.34", "10 -0.15", "11 -0.15", "12 0.27", "13 -0.14", "14 -0.15", "16 1.16", "2 -0.34", "22 0.36", "23 0.15", "24 0.15", "27 0.15", "3 -0.34", "4 -0.9", "5 0.27", "6 0.14", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 36, 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 { "4", "1 4 cation", "1 4 donor", "5 5 6 7 8 9 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }