PC-Compounds ::= { { id { id cid 55634768 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, o, o, o, o, o, o, n, n, 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, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 2, 3, 8, 17, 17, 19, 21, 11, 11, 12, 13, 21, 22, 44, 23, 24, 47, 29, 14, 30, 31, 15, 32, 33, 16, 34, 35, 16, 36, 37, 38, 39, 18, 20, 40, 20, 21, 41, 23, 42, 43, 45, 46, 25, 26, 27, 48, 28, 49, 29, 50, 29, 51 }, order { double, double, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -45264, 10, -4 }, { -57117, 10, -4 }, { -454, 10, -2 }, { -29087, 10, -4 }, { -13832, 10, -4 }, { 72138, 10, -4 }, { 64974, 10, -4 }, { -32231, 10, -4 }, { -8523, 10, -4 }, { 18383, 10, -4 }, { 63638, 10, -4 }, { -196, 10, -2 }, { -29757, 10, -4 }, { -10159, 10, -4 }, { -20453, 10, -4 }, { -7398, 10, -4 }, { -39707, 10, -4 }, { -44527, 10, -4 }, { -27107, 10, -4 }, { -36345, 10, -4 }, { -16431, 10, -4 }, { 2771, 10, -4 }, { 15831, 10, -4 }, { 29584, 10, -4 }, { 39172, 10, -4 }, { 3128, 10, -3 }, { 50455, 10, -4 }, { 42564, 10, -4 }, { 5215, 10, -3 }, { -2171, 10, -3 }, { -14703, 10, -4 }, { -25238, 10, -4 }, { -39193, 10, -4 }, { -73, 10, -3 }, { -14598, 10, -4 }, { -25437, 10, -4 }, { -18315, 10, -4 }, { -1681, 10, -4 }, { -1239, 10, -4 }, { -52879, 10, -4 }, { -37132, 10, -4 }, { 994, 10, -4 }, { 3177, 10, -4 }, { -10829, 10, -4 }, { 15203, 10, -4 }, { 23919, 10, -4 }, { 11614, 10, -4 }, { 3825, 10, -3 }, { 23878, 10, -4 }, { 57718, 10, -4 }, { 43551, 10, -4 } }, y { { -11392, 10, -4 }, { -16355, 10, -4 }, { -817, 10, -3 }, { 9928, 10, -4 }, { 38888, 10, -4 }, { -7361, 10, -4 }, { -24511, 10, -4 }, { -22079, 10, -4 }, { 26961, 10, -4 }, { 16461, 10, -4 }, { -12762, 10, -4 }, { -19045, 10, -4 }, { -25064, 10, -4 }, { -30989, 10, -4 }, { -37087, 10, -4 }, { -34795, 10, -4 }, { 2874, 10, -4 }, { 854, 10, -3 }, { 20211, 10, -4 }, { 19799, 10, -4 }, { 29229, 10, -4 }, { 35071, 10, -4 }, { 30033, 10, -4 }, { 9221, 10, -4 }, { 15012, 10, -4 }, { -3857, 10, -4 }, { 7728, 10, -4 }, { -11142, 10, -4 }, { -535, 10, -3 }, { -17122, 10, -4 }, { -10226, 10, -4 }, { -16409, 10, -4 }, { -2743, 10, -3 }, { -2866, 10, -3 }, { -39572, 10, -4 }, { -45995, 10, -4 }, { -39077, 10, -4 }, { -26799, 10, -4 }, { -43847, 10, -4 }, { 5033, 10, -4 }, { 26717, 10, -4 }, { 45414, 10, -4 }, { 3485, 10, -3 }, { 19, 10, -1 }, { 30515, 10, -4 }, { 3665, 10, -3 }, { 11878, 10, -4 }, { 25156, 10, -4 }, { -8493, 10, -4 }, { 12558, 10, -4 }, { -21304, 10, -4 } }, z { { -6308, 10, -4 }, { 334, 10, -4 }, { -20411, 10, -4 }, { -223, 10, -3 }, { 11407, 10, -4 }, { 12619, 10, -4 }, { 938, 10, -4 }, { -3183, 10, -4 }, { -7757, 10, -4 }, { -9983, 10, -4 }, { 5136, 10, -4 }, { -10539, 10, -4 }, { 11232, 10, -4 }, { -9637, 10, -4 }, { 12447, 10, -4 }, { 4882, 10, -4 }, { 2477, 10, -4 }, { 14047, 10, -4 }, { 6429, 10, -4 }, { 16614, 10, -4 }, { 3746, 10, -4 }, { -11705, 10, -4 }, { -576, 10, -3 }, { -6233, 10, -4 }, { 208, 10, -3 }, { -10779, 10, -4 }, { 5847, 10, -4 }, { -7014, 10, -4 }, { 13, 10, -2 }, { -21104, 10, -4 }, { -6294, 10, -4 }, { 162, 10, -2 }, { 16256, 10, -4 }, { -14709, 10, -4 }, { -14836, 10, -4 }, { 8422, 10, -4 }, { 23007, 10, -4 }, { 9751, 10, -4 }, { 5253, 10, -4 }, { 19939, 10, -4 }, { 24881, 10, -4 }, { -8575, 10, -4 }, { -2265, 10, -3 }, { -13637, 10, -4 }, { 518, 10, -3 }, { -9073, 10, -4 }, { -15987, 10, -4 }, { 5847, 10, -4 }, { -17254, 10, -4 }, { 12335, 10, -4 }, { -10744, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0350EB5000000001" }, { 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 { 536656, 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 { 66075, 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 { "10305334 12 18200036114758551417", "10483366 6 18190440711659940141", "10794284 68 18053954120199436252", "10864689 126 17043460735533891038", "11211813 140 17969480672697489226", "12522641 33 17757259389567493493", "12838863 1 18341037606021647399", "13165053 137 18343584036418677343", "13947930 73 17387724757993368947", "14026016 164 18407759231633021346", "14114207 22 17826784838290164381", "14117953 113 18263928743970212165", "14725015 67 18411133671652498499", "15326923 133 17840027334776638582", "16110190 28 18410862062062945828", "16120349 306 18267305335261538785", "17627616 140 17971747770562586379", "20501277 246 15659474156362669306", "229767 44 18411422774048151778", "238918 7 18129952156903686854", "3383291 50 18410293657475360771", "373842 8 18337958994769574190", "508706 21 18340785761728620294", "56638632 33 17845365712520986401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54552, 10, -2 }, { 143, 10, -1 }, { 519, 10, -2 }, { 14, 10, -1 }, { 2102, 10, -2 }, { 47, 10, -2 }, { -3, 10, -2 }, { -721, 10, -2 }, { 306, 10, -2 }, { -272, 10, -2 }, { 53, 10, -2 }, { -93, 10, -2 }, { 3, 10, -2 }, { -143, 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 { 1135886, 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 { 3109, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 27, 70, 16, 80, 51, 7, 44, 108, 67, 87, 93, 61, 19, 99, 77, 94, 106, 4, 72, 69, 97, 57, 39, 17, 95, 45, 100, 79, 84, 90, 92, 25, 103, 12, 75, 46, 29, 98, 58, 109, 88, 62, 64, 43, 41, 78, 102, 65, 21, 9, 14, 49, 105, 48, 30, 96, 40, 53, 60, 76, 110, 54, 83, 85, 55, 112, 33, 26, 66, 35, 86, 22, 11, 71, 34, 37, 2, 59, 20, 3, 15, 63, 101, 50, 42, 107, 8, 6, 89, 91, 10, 111, 73, 38, 36, 81, 13, 56, 32, 24, 5, 104, 31, 28, 74, 68, 18, 47, 82, 23 } } } } }, 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 1.5", "10 -0.87", "11 0.91", "12 0.36", "13 0.36", "17 0.08", "18 -0.15", "19 0.05", "2 -0.65", "20 -0.15", "21 0.71", "22 0.3", "23 0.37", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.13", "3 -0.65", "4 -0.28", "40 0.15", "41 0.15", "44 0.37", "47 0.4", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.73" } }, { 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 { 102, 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 { "13", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 4 17 18 19 20 rings", "6 24 25 26 27 28 29 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 29, 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 2 } } }