PC-Compounds ::= { { id { id cid 65675964 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 9, 10, 10, 11, 10, 12, 11, 12, 12, 14, 29, 7, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 13, 15, 16, 17, 30, 31, 18, 32, 19, 33, 34, 35, 36, 20, 37, 20, 38, 39 }, order { single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 38, 39 }, conformers { { x { { -20817, 10, -4 }, { 136, 10, -3 }, { -16442, 10, -4 }, { 6392, 10, -4 }, { -11208, 10, -4 }, { -40886, 10, -4 }, { -30568, 10, -4 }, { -35287, 10, -4 }, { -1734, 10, -3 }, { -11584, 10, -4 }, { 9774, 10, -4 }, { -6878, 10, -4 }, { 23845, 10, -4 }, { -25017, 10, -4 }, { 28448, 10, -4 }, { 32877, 10, -4 }, { -26382, 10, -4 }, { 42085, 10, -4 }, { 46513, 10, -4 }, { 51116, 10, -4 }, { -41341, 10, -4 }, { -50919, 10, -4 }, { -32077, 10, -4 }, { -30989, 10, -4 }, { -38588, 10, -4 }, { -38521, 10, -4 }, { -13572, 10, -4 }, { -9848, 10, -4 }, { -3958, 10, -4 }, { -30001, 10, -4 }, { -30107, 10, -4 }, { 21675, 10, -4 }, { 29598, 10, -4 }, { -21689, 10, -4 }, { -21596, 10, -4 }, { -3694, 10, -3 }, { 45675, 10, -4 }, { 53548, 10, -4 }, { 61733, 10, -4 } }, y { { -15001, 10, -4 }, { -8341, 10, -4 }, { 7741, 10, -4 }, { 1511, 10, -3 }, { 30593, 10, -4 }, { -2677, 10, -3 }, { -36264, 10, -4 }, { -12995, 10, -4 }, { -29182, 10, -4 }, { -4773, 10, -4 }, { 212, 10, -3 }, { 17161, 10, -4 }, { -907, 10, -4 }, { 34288, 10, -4 }, { -12771, 10, -4 }, { 802, 10, -3 }, { 49377, 10, -4 }, { -15709, 10, -4 }, { 5084, 10, -4 }, { -6781, 10, -4 }, { -27997, 10, -4 }, { -28354, 10, -4 }, { -37213, 10, -4 }, { -46262, 10, -4 }, { -9855, 10, -4 }, { -5564, 10, -4 }, { -31806, 10, -4 }, { -31895, 10, -4 }, { 37673, 10, -4 }, { 30661, 10, -4 }, { 29871, 10, -4 }, { -19891, 10, -4 }, { 17303, 10, -4 }, { 5335, 10, -3 }, { 54158, 10, -4 }, { 52259, 10, -4 }, { -24937, 10, -4 }, { 12023, 10, -4 }, { -9067, 10, -4 } }, z { { -498, 10, -4 }, { -258, 10, -4 }, { 187, 10, -4 }, { 436, 10, -4 }, { 878, 10, -4 }, { -3929, 10, -4 }, { 1909, 10, -4 }, { -45, 10, -3 }, { -922, 10, -4 }, { -171, 10, -4 }, { 61, 10, -4 }, { 475, 10, -4 }, { 1, 10, -4 }, { 966, 10, -4 }, { 5711, 10, -4 }, { -5765, 10, -4 }, { 1649, 10, -4 }, { 5655, 10, -4 }, { -5823, 10, -4 }, { -112, 10, -4 }, { -14818, 10, -4 }, { 119, 10, -4 }, { 12731, 10, -4 }, { -2498, 10, -4 }, { 9517, 10, -4 }, { -7817, 10, -4 }, { -10872, 10, -4 }, { 6592, 10, -4 }, { 108, 10, -3 }, { -8097, 10, -4 }, { 9612, 10, -4 }, { 10369, 10, -4 }, { -10383, 10, -4 }, { 10713, 10, -4 }, { -6965, 10, -4 }, { 1725, 10, -4 }, { 10119, 10, -4 }, { -10332, 10, -4 }, { -157, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03EA22BC00000001" }, { 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 { 599763, 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 { 30492, 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 { "10319926 262 18198036142405853354", "10411042 1 18267021846140864191", "10616163 171 18411139113176219630", "11045515 52 18114459080105707157", "11056379 131 18411710863469547310", "11265709 11 18338520866712363643", "12107183 9 17830447281468272442", "12553582 1 18267015240185926242", "12788726 201 18334852822702106506", "13004483 165 18339353175407956235", "13052359 8 18266737987472966129", "13134695 92 18051406563824843431", "13140716 1 18339364175119531067", "13540713 5 18114465566218207250", "13590594 115 18337680836324858865", "138480 1 16105013189949776457", "13955234 65 17330279884269093355", "13968360 50 17686890628061766293", "14178342 30 18263906771254862922", "14251757 5 18335413569933046349", "14790565 3 18122909720482438801", "14866123 147 18266739078415947019", "15042514 8 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18041552650465144870", "3091708 16 9276272298958129065", "314173 41 18050293861904666751", "3421961 26 17979917434225351315", "352729 6 18123750846571173681", "4409770 3 18336260151037143437", "474229 33 18193561065208343513", "532947 4 17331126499205648252", "53777708 50 18334298639536155724", "58779409 54 18338504275364423773", "68521 5 18411421734407434301", "7164475 11 18408888447280723884", "7364860 26 17618786203199608447", "77188 2 18195245757281340757", "8863177 126 17464828157237404235", "9709674 26 18271244894415130470", "9981440 41 17762058744383607897" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38669, 10, -2 }, { 88, 10, -1 }, { 522, 10, -2 }, { 68, 10, -2 }, { 877, 10, -2 }, { 526, 10, -2 }, { 0, 10, 0 }, { -426, 10, -2 }, { -45, 10, -2 }, { -957, 10, -2 }, { 36, 10, -2 }, { 23, 10, -2 }, { -6, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 825046, 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 { 21, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 4, 2, 5 } } } } }, 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 { "22", "1 -0.84", "10 0.72", "11 0.62", "12 0.72", "14 0.37", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "29 0.4", "3 -0.62", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 -0.87", "8 0.37", "9 0.37" } }, { 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 { 5, 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 { "6", "1 5 donor", "4 1 2 3 10 cation", "4 3 4 5 12 cation", "5 1 6 7 8 9 rings", "6 13 15 16 18 19 20 rings", "6 2 3 4 10 11 12 rings" } } }, count { heavy-atom 20, 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 4 } } }