PC-Compounds ::= { { id { id cid 69475565 }, 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, 41, 42 }, element { f, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23 }, aid2 { 22, 13, 15, 42, 16, 7, 13, 35, 16, 18, 21, 8, 9, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 14, 15, 16, 17, 18, 19, 20, 22, 36, 23, 37, 38, 39, 40, 23, 41 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, 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, 39, 40, 41, 42 }, conformers { { x { { 43244, 10, -4 }, { -17085, 10, -4 }, { -1727, 10, -4 }, { 3712, 10, -4 }, { -22672, 10, -4 }, { 22126, 10, -4 }, { -37059, 10, -4 }, { -42319, 10, -4 }, { -43838, 10, -4 }, { -41524, 10, -4 }, { -4304, 10, -3 }, { -48433, 10, -4 }, { -14051, 10, -4 }, { 134, 10, -4 }, { 5267, 10, -4 }, { 8766, 10, -4 }, { 19413, 10, -4 }, { 27644, 10, -4 }, { 24879, 10, -4 }, { 41138, 10, -4 }, { 30769, 10, -4 }, { 38263, 10, -4 }, { 46392, 10, -4 }, { -39423, 10, -4 }, { -36785, 10, -4 }, { -52798, 10, -4 }, { -54401, 10, -4 }, { -39336, 10, -4 }, { -46168, 10, -4 }, { -31037, 10, -4 }, { -32671, 10, -4 }, { -48782, 10, -4 }, { -59223, 10, -4 }, { -47084, 10, -4 }, { -18843, 10, -4 }, { 18818, 10, -4 }, { 47899, 10, -4 }, { 34549, 10, -4 }, { 39029, 10, -4 }, { 25333, 10, -4 }, { 56827, 10, -4 }, { -10786, 10, -4 } }, y { { 33413, 10, -4 }, { -19924, 10, -4 }, { 14213, 10, -4 }, { -31966, 10, -4 }, { -4676, 10, -4 }, { -18025, 10, -4 }, { -5523, 10, -4 }, { 4379, 10, -4 }, { -3396, 10, -4 }, { 18882, 10, -4 }, { 1112, 10, -3 }, { 20769, 10, -4 }, { -11982, 10, -4 }, { -9338, 10, -4 }, { 3049, 10, -4 }, { -20755, 10, -4 }, { 5646, 10, -4 }, { -4897, 10, -4 }, { 18577, 10, -4 }, { -2255, 10, -4 }, { -28961, 10, -4 }, { 21036, 10, -4 }, { 10613, 10, -4 }, { -15668, 10, -4 }, { 3353, 10, -4 }, { 1978, 10, -4 }, { -6264, 10, -4 }, { -9933, 10, -4 }, { 2544, 10, -3 }, { 21967, 10, -4 }, { 13738, 10, -4 }, { 12246, 10, -4 }, { 19191, 10, -4 }, { 3109, 10, -3 }, { 1819, 10, -4 }, { 26998, 10, -4 }, { -10079, 10, -4 }, { -26798, 10, -4 }, { -30175, 10, -4 }, { -3844, 10, -3 }, { 1246, 10, -3 }, { 11567, 10, -4 } }, z { { -1182, 10, -4 }, { -1592, 10, -3 }, { -9204, 10, -4 }, { 1474, 10, -4 }, { 813, 10, -4 }, { 3503, 10, -4 }, { -372, 10, -4 }, { -10818, 10, -4 }, { 13205, 10, -4 }, { -6052, 10, -4 }, { 17932, 10, -4 }, { 7418, 10, -4 }, { -7102, 10, -4 }, { -3954, 10, -4 }, { -5105, 10, -4 }, { 561, 10, -4 }, { -1913, 10, -4 }, { 2341, 10, -4 }, { -305, 10, -3 }, { 5356, 10, -4 }, { 7921, 10, -4 }, { -28, 10, -4 }, { 4177, 10, -4 }, { -3819, 10, -4 }, { -20229, 10, -4 }, { -13032, 10, -4 }, { 12403, 10, -4 }, { 20773, 10, -4 }, { -13504, 10, -4 }, { -5231, 10, -4 }, { 20341, 10, -4 }, { 27201, 10, -4 }, { 6224, 10, -4 }, { 10845, 10, -4 }, { 7622, 10, -4 }, { -6311, 10, -4 }, { 8685, 10, -4 }, { 17963, 10, -4 }, { 843, 10, -4 }, { 8368, 10, -4 }, { 6547, 10, -4 }, { -115, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04241CED00000001" }, { 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 { 516907, 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 { 35547, 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 { "10382601 240 18187642514110735370", "10411042 1 17545594557023022511", "10493431 412 18264488575803392316", "11045515 52 10951780680635658651", "11089746 13 17775555451661980824", "11370993 144 18115589219483036581", "11640471 11 17989212504010986939", "12107183 9 17979916017086474155", "12390115 104 18048047560302955812", "12422481 6 18116692076927000080", "12644460 14 18259980449312186274", "12788726 201 17130717072097408881", "12892183 10 18260840310444190731", "13140716 1 18335139778052006539", "13583140 156 18260267443421910347", "13590594 115 18050853208902090746", "13675066 3 17894349960464931101", "13782708 43 11531575174661436744", "14178342 30 18044376260496380730", "14251764 38 18194966240894684833", "14466204 15 18340195380141086208", "14739800 52 17559935741129339072", "14790565 3 18262806301659930436", "14848178 96 18342170120009171128", "15188451 53 16226342525023265249", "15209294 21 18342174509307082588", "15475509 35 16660924348897337090", "15475509 8 17914633661339492822", "1601671 61 18334297544061013100", "19784866 170 18259987054486460716", "20157964 124 18338511920997073797", "20715895 44 17838337381209824761", "20739085 24 18113905961538401444", "21065199 12 18187090533677751075", "21421861 104 18115578245899260794", "21503847 285 18270971124161232138", "21864079 5 18130234753035445345", "22182313 1 17970610927743146854", "23557571 272 13973669625853819427", "23559900 14 18264765463370143090", "2748010 2 18048008811250455638", "283562 15 17906163314999516454", "2838139 119 15912745311432514152", "335352 9 18409441484776946638", "350125 39 18336264549152317212", "38570 142 18268171879611251252", "474 4 18410289220293355283", "5104073 3 18261676982916266499", "57724786 102 18127985117816692785", "602551 16 15502385533846789897", "6034566 193 17753907313183515964", "633830 44 18272656731347295519", "636775 72 17767963496167927832", "7226269 152 17988925600211926104", "79837 15 18117559754415024874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43849, 10, -2 }, { 1069, 10, -2 }, { 321, 10, -2 }, { 114, 10, -2 }, { 532, 10, -2 }, { 32, 10, -2 }, { 14, 10, -2 }, { -656, 10, -2 }, { 287, 10, -2 }, { -292, 10, -2 }, { 4, 10, -2 }, { 137, 10, -2 }, { 4, 10, -2 }, { -91, 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 { 942339, 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 { 2412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 6, 14, 3, 15, 4, 2, 5, 9, 7, 12, 11, 13, 10 } } } } }, 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 -0.19", "13 0.62", "14 0.03", "15 0.05", "16 0.62", "17 0.03", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.3", "22 0.19", "23 -0.15", "3 -0.53", "35 0.37", "36 0.15", "37 0.15", "4 -0.57", "41 0.15", "42 0.45", "5 -0.73", "6 -0.48", "7 0.3" } }, { 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 { 42, 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 17 18 19 20 22 23 rings", "6 6 14 15 16 17 18 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 7 } } }