PC-Compounds ::= { { id { id cid 70578201 }, 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, 52, 53, 54, 55, 56, 57 }, element { o, o, o, o, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 6, 14, 12, 21, 8, 57, 13, 8, 9, 13, 10, 11, 15, 16, 17, 10, 11, 30, 31, 32, 18, 19, 20, 22, 33, 34, 18, 35, 19, 36, 20, 37, 38, 39, 40, 24, 41, 42, 23, 43, 26, 27, 25, 44, 28, 29, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 7, lbottom 37, right 20, rtop 13, rbottom 40, parity any, 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, 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, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -61826, 10, -4 }, { 60647, 10, -4 }, { -28832, 10, -4 }, { -10617, 10, -4 }, { -24729, 10, -4 }, { -49659, 10, -4 }, { 2527, 10, -3 }, { -32875, 10, -4 }, { -2905, 10, -3 }, { -45339, 10, -4 }, { -41515, 10, -4 }, { 48996, 10, -4 }, { -11445, 10, -4 }, { -63218, 10, -4 }, { 37394, 10, -4 }, { 25011, 10, -4 }, { 12903, 10, -4 }, { 49257, 10, -4 }, { 36873, 10, -4 }, { 502, 10, -4 }, { 70986, 10, -4 }, { -73144, 10, -4 }, { -84528, 10, -4 }, { 79071, 10, -4 }, { 92298, 10, -4 }, { -93258, 10, -4 }, { -89737, 10, -4 }, { 9867, 10, -3 }, { 101895, 10, -4 }, { -22877, 10, -4 }, { -51693, 10, -4 }, { -44611, 10, -4 }, { -53793, 10, -4 }, { -66079, 10, -4 }, { 37796, 10, -4 }, { 15843, 10, -4 }, { 14082, 10, -4 }, { 58499, 10, -4 }, { 36624, 10, -4 }, { -1291, 10, -4 }, { 66891, 10, -4 }, { 76958, 10, -4 }, { -70524, 10, -4 }, { 73267, 10, -4 }, { -94273, 10, -4 }, { -103233, 10, -4 }, { -89203, 10, -4 }, { -99606, 10, -4 }, { -90748, 10, -4 }, { -83351, 10, -4 }, { 91424, 10, -4 }, { 103385, 10, -4 }, { 106338, 10, -4 }, { 97243, 10, -4 }, { 109706, 10, -4 }, { 106694, 10, -4 }, { -19992, 10, -4 } }, y { { -1054, 10, -4 }, { -9342, 10, -4 }, { 28625, 10, -4 }, { 35919, 10, -4 }, { 17257, 10, -4 }, { 4947, 10, -4 }, { 12485, 10, -4 }, { 19982, 10, -4 }, { 8378, 10, -4 }, { 13827, 10, -4 }, { 2223, 10, -4 }, { -2152, 10, -4 }, { 23692, 10, -4 }, { -14018, 10, -4 }, { 18623, 10, -4 }, { -973, 10, -4 }, { 20118, 10, -4 }, { 11305, 10, -4 }, { -8293, 10, -4 }, { 14817, 10, -4 }, { -5422, 10, -4 }, { -21969, 10, -4 }, { -2771, 10, -3 }, { -17416, 10, -4 }, { -1938, 10, -3 }, { -35425, 10, -4 }, { -27209, 10, -4 }, { -32231, 10, -4 }, { -9607, 10, -4 }, { 6244, 10, -4 }, { 15943, 10, -4 }, { -439, 10, -3 }, { -19637, 10, -4 }, { -12829, 10, -4 }, { 29117, 10, -4 }, { -6118, 10, -4 }, { 30928, 10, -4 }, { 1654, 10, -3 }, { -18762, 10, -4 }, { 4149, 10, -4 }, { -1419, 10, -4 }, { 2368, 10, -4 }, { -23155, 10, -4 }, { -25354, 10, -4 }, { -45803, 10, -4 }, { -30933, 10, -4 }, { -35596, 10, -4 }, { -22462, 10, -4 }, { -37363, 10, -4 }, { -2166, 10, -3 }, { -39139, 10, -4 }, { -37354, 10, -4 }, { -30173, 10, -4 }, { -296, 10, -4 }, { -6967, 10, -4 }, { -141, 10, -2 }, { 32094, 10, -4 } }, z { { -2566, 10, -4 }, { 5894, 10, -4 }, { -19904, 10, -4 }, { 2564, 10, -4 }, { 819, 10, -4 }, { -146, 10, -3 }, { 4359, 10, -4 }, { -10171, 10, -4 }, { 10671, 10, -4 }, { -11311, 10, -4 }, { 9532, 10, -4 }, { 5382, 10, -4 }, { 2231, 10, -4 }, { 3233, 10, -4 }, { 1211, 10, -4 }, { 8017, 10, -4 }, { 3842, 10, -4 }, { 1723, 10, -4 }, { 8529, 10, -4 }, { 2873, 10, -4 }, { -3061, 10, -4 }, { -4653, 10, -4 }, { -323, 10, -4 }, { -6901, 10, -4 }, { -5336, 10, -4 }, { -9868, 10, -4 }, { 13762, 10, -4 }, { -993, 10, -3 }, { 841, 10, -4 }, { 19361, 10, -4 }, { -19875, 10, -4 }, { 17569, 10, -4 }, { 279, 10, -3 }, { 13706, 10, -4 }, { -1614, 10, -4 }, { 10746, 10, -4 }, { 4171, 10, -4 }, { -533, 10, -4 }, { 11428, 10, -4 }, { 2189, 10, -4 }, { -12432, 10, -4 }, { 1729, 10, -4 }, { -15164, 10, -4 }, { -11595, 10, -4 }, { -6529, 10, -4 }, { -10352, 10, -4 }, { -20039, 10, -4 }, { 13936, 10, -4 }, { 17742, 10, -4 }, { 20653, 10, -4 }, { -14369, 10, -4 }, { -1478, 10, -4 }, { -1747, 10, -3 }, { 4117, 10, -4 }, { -6369, 10, -4 }, { 96, 10, -2 }, { -17889, 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 "0434F01900000001" }, { 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 { 882408, 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 { 40596, 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 { "10 15 10663807569605313260", "10280341 67 9799694779259608867", "10533779 1 9727641579332154835", "11409948 8 18130495411112482874", "11421887 21 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}, { -4, 10, -2 }, { 228, 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 { 1192717, 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 { 326, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 117, 89, 32, 6, 8, 50, 46, 70, 44, 113, 19, 94, 101, 55, 22, 69, 24, 102, 107, 16, 37, 53, 104, 41, 47, 66, 75, 26, 95, 74, 85, 82, 109, 52, 29, 11, 48, 36, 51, 87, 49, 110, 56, 116, 71, 62, 61, 17, 73, 121, 34, 67, 21, 88, 9, 83, 84, 119, 115, 98, 42, 97, 120, 27, 63, 78, 77, 13, 58, 80, 90, 57, 43, 30, 99, 2, 100, 23, 39, 93, 72, 40, 68, 111, 92, 108, 15, 35, 91, 54, 14, 60, 112, 7, 28, 79, 114, 96, 86, 106, 45, 59, 65, 64, 105, 103, 76, 81, 12, 5, 31, 4, 3, 38, 118, 18, 10, 33, 20 } } } } }, 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 { "41", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 0.47", "14 0.42", "15 -0.15", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.14", "21 0.42", "22 -0.29", "23 -0.28", "24 -0.29", "25 -0.28", "26 0.14", "27 0.14", "28 0.14", "29 0.14", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "5 0.09", "57 0.45", "6 0.08", "7 0.03", "8 0.08", "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 { 9, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "3 23 26 27 hydrophobe", "3 25 28 29 hydrophobe", "6 5 6 8 9 10 11 rings", "6 7 12 15 16 18 19 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }