PC-Compounds ::= { { id { id cid 70613585 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 14, 12, 32, 13, 33, 15, 39, 11, 16, 17, 16, 19, 34, 16, 18, 17, 24, 21, 24, 21, 45, 46, 12, 26, 13, 27, 14, 28, 15, 29, 30, 31, 18, 21, 20, 35, 36, 22, 37, 38, 23, 40, 41, 25, 42, 43, 44, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 28, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 29, parity clockwise, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -14295, 10, -4 }, { 11415, 10, -4 }, { -19489, 10, -4 }, { -37818, 10, -4 }, { -2574, 10, -4 }, { 20146, 10, -4 }, { 3617, 10, -4 }, { -25936, 10, -4 }, { -31861, 10, -4 }, { -16052, 10, -4 }, { -1803, 10, -4 }, { 1426, 10, -4 }, { -11654, 10, -4 }, { -18141, 10, -4 }, { -33276, 10, -4 }, { 7564, 10, -4 }, { -13702, 10, -4 }, { -9655, 10, -4 }, { 31477, 10, -4 }, { 4451, 10, -3 }, { -19278, 10, -4 }, { 46969, 10, -4 }, { 60036, 10, -4 }, { -34371, 10, -4 }, { 62741, 10, -4 }, { 5569, 10, -4 }, { 5229, 10, -4 }, { -10459, 10, -4 }, { -13768, 10, -4 }, { -38003, 10, -4 }, { -36502, 10, -4 }, { 19471, 10, -4 }, { -14697, 10, -4 }, { 21802, 10, -4 }, { 31807, 10, -4 }, { 3048, 10, -3 }, { 52831, 10, -4 }, { 44366, 10, -4 }, { -47504, 10, -4 }, { 47335, 10, -4 }, { 3871, 10, -3 }, { 68398, 10, -4 }, { 59598, 10, -4 }, { -44542, 10, -4 }, { -667, 10, -3 }, { -23221, 10, -4 }, { 54708, 10, -4 }, { 72122, 10, -4 }, { 63568, 10, -4 } }, y { { -17271, 10, -4 }, { -29508, 10, -4 }, { -17568, 10, -4 }, { -31603, 10, -4 }, { 2897, 10, -4 }, { 7566, 10, -4 }, { 2429, 10, -3 }, { 5021, 10, -4 }, { 28294, 10, -4 }, { 46154, 10, -4 }, { -1208, 10, -3 }, { -1967, 10, -3 }, { -26403, 10, -4 }, { -28574, 10, -4 }, { -29731, 10, -4 }, { 11981, 10, -4 }, { 9883, 10, -4 }, { 23125, 10, -4 }, { 16303, 10, -4 }, { 836, 10, -3 }, { 32496, 10, -4 }, { 1225, 10, -4 }, { -671, 10, -3 }, { 15013, 10, -4 }, { -1349, 10, -3 }, { -13724, 10, -4 }, { -13132, 10, -4 }, { -35839, 10, -4 }, { -37352, 10, -4 }, { -20613, 10, -4 }, { -38246, 10, -4 }, { -24801, 10, -4 }, { -161, 10, -2 }, { -2286, 10, -4 }, { 23896, 10, -4 }, { 21541, 10, -4 }, { 15202, 10, -4 }, { 969, 10, -4 }, { -32374, 10, -4 }, { 8636, 10, -4 }, { -5614, 10, -4 }, { -34, 10, -4 }, { -14311, 10, -4 }, { 12001, 10, -4 }, { 49317, 10, -4 }, { 52768, 10, -4 }, { -20478, 10, -4 }, { -1911, 10, -3 }, { -6119, 10, -4 } }, z { { -10997, 10, -4 }, { 4317, 10, -4 }, { 18524, 10, -4 }, { -16216, 10, -4 }, { -3995, 10, -4 }, { -9305, 10, -4 }, { -3007, 10, -4 }, { 2306, 10, -4 }, { 6654, 10, -4 }, { 4725, 10, -4 }, { -601, 10, -3 }, { 6924, 10, -4 }, { 106, 10, -2 }, { -3005, 10, -4 }, { -2909, 10, -4 }, { -5516, 10, -4 }, { -271, 10, -4 }, { 285, 10, -4 }, { -1118, 10, -3 }, { -11068, 10, -4 }, { 3907, 10, -4 }, { 2263, 10, -4 }, { 1969, 10, -4 }, { 5697, 10, -4 }, { 15307, 10, -4 }, { -13921, 10, -4 }, { 14845, 10, -4 }, { 16014, 10, -4 }, { -7934, 10, -4 }, { 854, 10, -4 }, { 3161, 10, -4 }, { 1573, 10, -4 }, { 26857, 10, -4 }, { -11119, 10, -4 }, { -3273, 10, -4 }, { -20752, 10, -4 }, { -13127, 10, -4 }, { -19178, 10, -4 }, { -15855, 10, -4 }, { 10341, 10, -4 }, { 454, 10, -3 }, { -414, 10, -4 }, { -5918, 10, -4 }, { 7967, 10, -4 }, { 2681, 10, -4 }, { 738, 10, -3 }, { 17853, 10, -4 }, { 14869, 10, -4 }, { 23359, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04357A5100000001" }, { 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 { 49305, 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 { 81336, 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 { "10411042 1 18124316261867835375", "1100329 8 18339370789628123225", "11578080 2 17130992142755173641", "12553582 1 17762362583327965356", "12788726 201 18265628752313155598", "13004483 165 18127405868156291678", "13140716 1 18266470964776493425", "14844126 61 18340762723903631602", "14866123 147 18337106774732321546", "15042514 8 18411145752815435365", "15420108 30 17977377231489325964", "15842332 3 17969241052414617220", "16728300 4 17605834703348783616", "16752209 62 18264208187316264086", "20554085 129 17911781488768456072", "20832881 197 18120370123563291927", "21478907 32 18267584782997887063", "21703447 108 18125998515328252024", "23419403 2 17130705174673592249", "23536364 44 18339061788179457895", "23559900 14 17474388457620793196", "23728640 28 18409735049542977618", "25147074 1 18186810210127010772", "3091708 16 8408490425831809397", "352729 6 18338537294825445908", "56633871 153 17973149640258123178", "57527295 17 17619068777793936375", "58807428 26 18048327652015516456", "5924683 9 18412821417579605750", "7064713 232 18193265313960132216", "79837 15 18267315230908815352", "9981440 41 18050575040708216457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46113, 10, -2 }, { 927, 10, -2 }, { 507, 10, -2 }, { 123, 10, -2 }, { 1952, 10, -2 }, { 134, 10, -2 }, { 7, 10, -2 }, { -254, 10, -2 }, { 152, 10, -2 }, { -633, 10, -2 }, { 47, 10, -2 }, { 27, 10, -2 }, { -58, 10, -2 }, { -241, 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 { 968049, 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 { 2562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 54, 45, 69, 37, 43, 30, 73, 10, 39, 15, 2, 47, 55, 38, 32, 49, 53, 19, 29, 12, 56, 64, 18, 66, 61, 63, 42, 46, 62, 7, 33, 6, 68, 65, 41, 36, 22, 21, 3, 5, 25, 71, 72, 59, 40, 48, 26, 31, 28, 57, 50, 60, 44, 27, 16, 70, 4, 51, 13, 24, 35, 11, 20, 23, 17, 58, 52, 8, 67, 9, 14, 34 } } } } }, 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 { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.27", "17 0.11", "18 0.23", "19 0.37", "2 -0.68", "21 0.41", "24 0.47", "3 -0.68", "32 0.4", "33 0.4", "34 0.4", "39 0.4", "4 -0.68", "44 0.15", "45 0.4", "46 0.4", "5 0.05", "6 -0.85", "7 -0.57", "8 -0.57", "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 { 8, 10, 0 } }, { 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 { "16", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 donor", "3 8 9 24 cation", "4 5 6 7 16 cation", "5 1 11 12 13 14 rings", "5 5 7 16 17 18 rings", "6 8 9 17 18 21 24 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }