PC-Compounds ::= { { id { id cid 690389 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17 }, aid2 { 12, 17, 8, 9, 13, 8, 13, 19, 9, 13, 20, 8, 9, 10, 11, 18, 14, 21, 14, 15, 22, 16, 23, 17, 24, 25 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 10, lbottom 21, right 14, rtop 22, rbottom 12, 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 }, conformers { { x { { -34886, 10, -4 }, { 26879, 10, -4 }, { 5234, 10, -4 }, { 51159, 10, -4 }, { 38857, 10, -4 }, { 28186, 10, -4 }, { 14828, 10, -4 }, { 27115, 10, -4 }, { 15296, 10, -4 }, { 2884, 10, -4 }, { -9669, 10, -4 }, { -34158, 10, -4 }, { 40179, 10, -4 }, { -21551, 10, -4 }, { -46517, 10, -4 }, { -55704, 10, -4 }, { -48133, 10, -4 }, { 223, 10, -3 }, { 47515, 10, -4 }, { 28975, 10, -4 }, { -10866, 10, -4 }, { -21867, 10, -4 }, { -48833, 10, -4 }, { -66491, 10, -4 }, { -50524, 10, -4 } }, y { { -10081, 10, -4 }, { 25658, 10, -4 }, { -16857, 10, -4 }, { -13472, 10, -4 }, { 5988, 10, -4 }, { -14971, 10, -4 }, { 5026, 10, -4 }, { 13386, 10, -4 }, { -9828, 10, -4 }, { 11106, 10, -4 }, { 3938, 10, -4 }, { 3383, 10, -4 }, { -7881, 10, -4 }, { 10197, 10, -4 }, { 914, 10, -3 }, { -1627, 10, -4 }, { -13105, 10, -4 }, { 21961, 10, -4 }, { 11311, 10, -4 }, { -25104, 10, -4 }, { -6696, 10, -4 }, { 21074, 10, -4 }, { 19697, 10, -4 }, { -1089, 10, -4 }, { -23638, 10, -4 } }, z { { -281, 10, -4 }, { -34, 10, -4 }, { -58, 10, -4 }, { 12, 10, -3 }, { 62, 10, -4 }, { 51, 10, -4 }, { -36, 10, -4 }, { 0, 10, 0 }, { -13, 10, -4 }, { -85, 10, -4 }, { -122, 10, -4 }, { -54, 10, -4 }, { 83, 10, -4 }, { -171, 10, -4 }, { 303, 10, -4 }, { 297, 10, -4 }, { -64, 10, -4 }, { -106, 10, -4 }, { 84, 10, -4 }, { 65, 10, -4 }, { 1, 10, -4 }, { -223, 10, -4 }, { 545, 10, -4 }, { 529, 10, -4 }, { -203, 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 "000A88D500000001" }, { 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 { 435215, 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 { 40637, 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 { "11471102 20 18410012139368738700", "11806522 49 18409168779490171924", "12107183 9 17693100665292161601", "12236239 1 17918274251238084625", "13167823 11 18412543232437054591", "13862211 1 18336546006949321114", "14251717 144 18410293609686374768", "14252887 29 17489312949351318238", "14341114 176 18411986853498844001", "15196674 1 18410574028618303143", "15477762 27 18411139100353906620", "15536298 74 18413388756493692433", "17834072 33 18342455971915583343", "17844677 252 18410300207347556745", "18186145 218 17676480662148391665", "19050596 39 18342460335523449049", "200 152 18272932717719837353", "20028762 73 18273208711891972254", "20645477 56 17968653805989509661", "20645477 70 18411983554837308311", "21267235 1 18411427202301871523", "21709351 56 18408879620859414173", "221490 88 18335990864470711155", "23402539 116 17022902311587550813", "23402655 69 18412545409595168085", "23557571 272 17240478070823369749", "23559900 14 18409443713237407449", "239999 70 18341617014373635998", "26918003 58 18342737399563316105", "2871803 45 18260260841861926007", "29717793 49 18131912646439301893", "3268164 11 16370997491339989837", "3286 77 18407759222869071908", "33824 294 18407758140452754794", "351380 180 18408040714756444403", "42 15 18411702075845166125", "4214541 1 18410856521676550633", "42630746 31 18341328981214018192", "465052 167 18413112749311322566", "4921388 177 16371299921583658483", "5104073 3 18411420626828209625", "542803 24 13479132380802329949", "77779 3 18410856577394860073", "9709674 26 18189620608654383283", "9971528 1 17894911857988367677", "9999458 23 18113619010588696822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31641, 10, -2 }, { 117, 10, -1 }, { 185, 10, -2 }, { 58, 10, -2 }, { 69, 10, -1 }, { 27, 10, -2 }, { 0, 10, 0 }, { -266, 10, -2 }, { -9, 10, -2 }, { -135, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { 1, 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 { 683184, 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 { 1715, 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, 3, 2, 4 } } } } }, 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 { "25", "1 -0.28", "10 -0.15", "11 -0.15", "12 0.09", "13 0.69", "14 -0.11", "15 -0.15", "16 -0.15", "17 -0.01", "18 0.15", "19 0.37", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.62", "9 0.62" } }, { 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 5 donor", "1 6 donor", "5 1 12 15 16 17 rings", "6 5 6 7 8 9 13 rings" } } }, count { heavy-atom 17, 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 5 } } }