PC-Compounds ::= { { id { id cid 71096593 }, 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 { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 5, 8, 24, 12, 15, 5, 6, 20, 21, 22, 23, 9, 11, 8, 10, 25, 26, 12, 27, 13, 14, 15, 28, 16, 17, 29, 18, 30, 31, 32, 33, 34, 19, 35, 19, 36, 37 }, order { double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 14479, 10, -4 }, { -3048, 10, -4 }, { -38004, 10, -4 }, { -19737, 10, -4 }, { -13558, 10, -4 }, { -26139, 10, -4 }, { 19269, 10, -4 }, { 10252, 10, -4 }, { -1867, 10, -3 }, { 26703, 10, -4 }, { -39534, 10, -4 }, { -25015, 10, -4 }, { 21071, 10, -4 }, { 39291, 10, -4 }, { -44944, 10, -4 }, { -17308, 10, -4 }, { 28028, 10, -4 }, { 46248, 10, -4 }, { 40616, 10, -4 }, { -27243, 10, -4 }, { -12104, 10, -4 }, { -9496, 10, -4 }, { -21119, 10, -4 }, { -5693, 10, -4 }, { 13574, 10, -4 }, { 26309, 10, -4 }, { -8223, 10, -4 }, { -45642, 10, -4 }, { 11289, 10, -4 }, { 43784, 10, -4 }, { -55344, 10, -4 }, { -12844, 10, -4 }, { -23798, 10, -4 }, { -937, 10, -3 }, { 2364, 10, -3 }, { 56047, 10, -4 }, { 46032, 10, -4 } }, y { { -26403, 10, -4 }, { -19639, 10, -4 }, { 18049, 10, -4 }, { -17905, 10, -4 }, { -26499, 10, -4 }, { -53, 10, -2 }, { -12148, 10, -4 }, { -20192, 10, -4 }, { 6373, 10, -4 }, { -1184, 10, -4 }, { -5312, 10, -4 }, { 17677, 10, -4 }, { 11542, 10, -4 }, { -366, 10, -3 }, { 6514, 10, -4 }, { 30383, 10, -4 }, { 21794, 10, -4 }, { 659, 10, -3 }, { 19319, 10, -4 }, { -23792, 10, -4 }, { -15233, 10, -4 }, { -3569, 10, -3 }, { -29348, 10, -4 }, { -14191, 10, -4 }, { -8005, 10, -4 }, { -19227, 10, -4 }, { 6648, 10, -4 }, { -14243, 10, -4 }, { 13595, 10, -4 }, { -13535, 10, -4 }, { 7031, 10, -4 }, { 33202, 10, -4 }, { 38591, 10, -4 }, { 29227, 10, -4 }, { 31703, 10, -4 }, { 4663, 10, -4 }, { 273, 10, -2 } }, z { { 6345, 10, -4 }, { -7293, 10, -4 }, { -4188, 10, -4 }, { 10856, 10, -4 }, { -147, 10, -4 }, { 558, 10, -3 }, { -12633, 10, -4 }, { -3373, 10, -4 }, { 4435, 10, -4 }, { -5779, 10, -4 }, { 1847, 10, -4 }, { -461, 10, -4 }, { -4843, 10, -4 }, { -305, 10, -4 }, { -2933, 10, -4 }, { -1819, 10, -4 }, { 1567, 10, -4 }, { 6105, 10, -4 }, { 704, 10, -3 }, { 16279, 10, -4 }, { 18281, 10, -4 }, { 4218, 10, -4 }, { -7545, 10, -4 }, { -15445, 10, -4 }, { -21045, 10, -4 }, { -17201, 10, -4 }, { 7348, 10, -4 }, { 2594, 10, -4 }, { -9097, 10, -4 }, { -95, 10, -3 }, { -5983, 10, -4 }, { 7771, 10, -4 }, { -5044, 10, -4 }, { -9263, 10, -4 }, { 2291, 10, -4 }, { 10372, 10, -4 }, { 12032, 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 "043CD91100000001" }, { 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 { 391998, 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 { 25372, 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 { "10498660 4 18411138060665956911", "10646746 165 18409452500914223918", "10759866 29 18115315608739222468", "10871710 139 16971398219210337892", "11370993 70 18410852148708616941", "11615756 56 18411143523600574332", "12035758 1 18117298019941002075", "12077114 3 18409731802516196018", "12596602 18 16878224294012757720", "12633257 1 18265054630728284952", "13402501 40 18412824702686664625", "14251764 3 17631711860069529112", "14251764 38 18412547612998254688", "14466204 15 18337947897201536882", "14790565 3 17764873486399575177", "14957384 54 18335689581542473442", "15256400 18 18410853248932147930", "20715895 44 18262511482261866597", "21524375 3 18271810154797206094", "22749437 52 18411705382695846256", "23227448 37 18270961357590191663", "23559900 14 18269272361585027326", "3187 122 17896889952869047091", "351380 180 18411697690472456298", "3524813 1 18343020012332086824", "5262128 65 17342394990130167423", "526903 126 18338519638752494225", "6328613 192 18335429006546901980", "9709674 26 18412832369250241151", "9981440 41 18334853926735756467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37518, 10, -2 }, { 89, 10, -1 }, { 336, 10, -2 }, { 92, 10, -2 }, { 162, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { -41, 10, -1 }, { -87, 10, -2 }, { -64, 10, -2 }, { -2, 10, -2 }, { 21, 10, -2 }, { 22, 10, -2 }, { 97, 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 { 785764, 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 { 2103, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 36, 19, 58, 107, 90, 53, 11, 13, 9, 88, 24, 64, 10, 27, 31, 101, 77, 49, 46, 76, 85, 38, 17, 60, 43, 74, 14, 29, 40, 41, 97, 20, 52, 56, 66, 34, 105, 98, 72, 106, 71, 95, 100, 67, 39, 78, 32, 21, 51, 57, 42, 2, 80, 28, 61, 26, 25, 87, 45, 69, 37, 33, 75, 3, 8, 47, 103, 48, 4, 89, 99, 82, 16, 7, 6, 55, 84, 5, 94, 44, 15, 86, 35, 96, 91, 81, 102, 30, 68, 22, 73, 79, 83, 70, 92, 93, 65, 18, 104, 23, 54, 50, 63, 12, 59, 62 } } } } }, 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 -0.57", "10 -0.14", "11 -0.15", "12 0.17", "13 -0.15", "14 -0.15", "15 0.16", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.73", "24 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "5 0.3", "6 -0.14", "7 0.2", "8 0.57", "9 -0.15" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 10 13 14 17 18 19 rings", "6 3 6 9 11 12 15 rings" } } }, count { heavy-atom 19, 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 } } }