PC-Compounds ::= { { id { id cid 3964048 }, 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 }, element { br, br, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 20, 22, 10, 12, 19, 25, 15, 34, 8, 10, 11, 12, 26, 10, 12, 13, 16, 17, 14, 27, 15, 18, 19, 22, 28, 23, 29, 20, 30, 21, 21, 31, 24, 24, 32, 33, 35, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 12, right 13, rtop 14, rbottom 27, parity any, 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 }, conformers { { x { { 51132, 10, -4 }, { -67346, 10, -4 }, { -15962, 10, -4 }, { 8496, 10, -4 }, { 52662, 10, -4 }, { 27242, 10, -4 }, { -21822, 10, -4 }, { -14309, 10, -4 }, { 268, 10, -4 }, { -13292, 10, -4 }, { -35652, 10, -4 }, { -68, 10, -3 }, { 11768, 10, -4 }, { 25218, 10, -4 }, { 32537, 10, -4 }, { -4325, 10, -3 }, { -42162, 10, -4 }, { 30758, 10, -4 }, { 45395, 10, -4 }, { 43617, 10, -4 }, { 50935, 10, -4 }, { -57169, 10, -4 }, { -56082, 10, -4 }, { -63586, 10, -4 }, { 51283, 10, -4 }, { -18719, 10, -4 }, { 11392, 10, -4 }, { -38567, 10, -4 }, { -37213, 10, -4 }, { 25053, 10, -4 }, { 60971, 10, -4 }, { -61094, 10, -4 }, { -74425, 10, -4 }, { 33934, 10, -4 }, { 57312, 10, -4 }, { 54943, 10, -4 }, { 40848, 10, -4 } }, y { { -23522, 10, -4 }, { 16779, 10, -4 }, { -15362, 10, -4 }, { 8586, 10, -4 }, { 16852, 10, -4 }, { 11928, 10, -4 }, { -1044, 10, -4 }, { 5941, 10, -4 }, { -5013, 10, -4 }, { -8182, 10, -4 }, { -913, 10, -4 }, { 4036, 10, -4 }, { -9752, 10, -4 }, { -6866, 10, -4 }, { 3857, 10, -4 }, { 6551, 10, -4 }, { -8265, 10, -4 }, { -15028, 10, -4 }, { 6419, 10, -4 }, { -12467, 10, -4 }, { -1744, 10, -4 }, { 6661, 10, -4 }, { -8155, 10, -4 }, { -692, 10, -4 }, { 29393, 10, -4 }, { 11684, 10, -4 }, { -16397, 10, -4 }, { 1238, 10, -3 }, { -14315, 10, -4 }, { -23397, 10, -4 }, { 324, 10, -4 }, { -13876, 10, -4 }, { -713, 10, -4 }, { 1849, 10, -3 }, { 36785, 10, -4 }, { 28671, 10, -4 }, { 32699, 10, -4 } }, z { { 24058, 10, -4 }, { 19519, 10, -4 }, { -18117, 10, -4 }, { 14598, 10, -4 }, { -9166, 10, -4 }, { -1868, 10, -3 }, { -101, 10, -4 }, { 9475, 10, -4 }, { -354, 10, -3 }, { -8656, 10, -4 }, { -981, 10, -4 }, { 8045, 10, -4 }, { -8725, 10, -4 }, { -3928, 10, -4 }, { -9028, 10, -4 }, { 8101, 10, -4 }, { -10952, 10, -4 }, { 5933, 10, -4 }, { -4268, 10, -4 }, { 10695, 10, -4 }, { 5594, 10, -4 }, { 7219, 10, -4 }, { -11833, 10, -4 }, { -2746, 10, -4 }, { -2517, 10, -4 }, { 16533, 10, -4 }, { -1733, 10, -3 }, { 15974, 10, -4 }, { -18403, 10, -4 }, { 9916, 10, -4 }, { 9238, 10, -4 }, { -19588, 10, -4 }, { -3572, 10, -4 }, { -21278, 10, -4 }, { -7861, 10, -4 }, { 7773, 10, -4 }, { -2558, 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 "003C7C9000000001" }, { 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 { 884038, 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 { 50746, 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 { "10 15 18272943709142340073", "10554248 39 18129092338968586565", "10906281 52 17988096542674414811", "10912923 1 18411978074701819951", "12236239 1 18413671322418580775", "12596602 18 18187085057605050459", "12616971 3 18409165481034611243", "12730499 353 16950567675406585562", "12788726 201 17846508010369735280", "13167372 99 18335139739682026957", "13533116 47 17894910698842647578", "13782708 43 15863794993507608011", "13955234 65 17967524667529256258", "14251764 18 18202284706774569883", "14528608 73 17988645237103977028", "14790565 3 17917997191593431409", "15131766 46 18044650034491547316", "15183329 4 18273215300956742513", "15238133 3 17917988369646086018", "15348495 7 16298963047107565677", "15475509 35 15213842845860887688", "1601671 61 17704075066747376005", "17844677 252 17822005359453248847", "18927931 339 12829500238452490841", "20511986 3 18340474660109329572", "21033648 29 16733251422368763973", "21033650 10 17914927290255914668", "21298829 104 18269844279789755220", "21344244 78 18265594538994274304", "21814621 53 17240480256967381033", "220451 1 18040722471508763727", "2303208 19 15792018840007693195", "23081809 10 18341891892359525643", "23522609 53 18270699626847692353", "23536379 177 18040429971772679079", "23559900 14 14923953323304965366", "23569914 152 15437855038117147695", "24771293 8 16701722921762367193", "3004659 81 18272653420471082222", "3472631 163 18059018405572930868", "34797466 226 13758067519754202899", "3663271 9 18333736827590994747", "397830 11 16661503950755507657", "4340502 62 17822017514137200859", "5104073 3 18260267485865532467", "542803 24 18413672413366556679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49293, 10, -2 }, { 1732, 10, -2 }, { 202, 10, -2 }, { 181, 10, -2 }, { 1419, 10, -2 }, { 62, 10, -2 }, { -42, 10, -2 }, { 288, 10, -2 }, { -566, 10, -2 }, { -462, 10, -2 }, { -56, 10, -2 }, { 109, 10, -2 }, { -32, 10, -2 }, { -364, 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 { 1048021, 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 { 2828, 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, 7, 3, 8, 2, 5, 4, 6 } } } } }, 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 { "34", "1 -0.11", "10 0.62", "11 0.12", "12 0.62", "13 -0.18", "14 0.03", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.11", "20 0.11", "21 -0.15", "22 0.11", "23 -0.15", "24 -0.15", "25 0.28", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.57", "5 -0.36", "6 -0.53", "7 -0.18", "8 -0.43", "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 { 34, 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 { "10", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 7 8 9 10 12 rings", "6 11 16 17 22 23 24 rings", "6 14 15 18 19 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 11 } } }