PC-Compounds ::= { { id { id cid 87816 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 2, 5, 9, 6, 10, 4, 5, 11, 6, 12, 19, 20, 8, 9, 13, 10, 14, 35, 36, 15, 37, 16, 38, 17, 39, 18, 40, 16, 41, 42, 18, 43, 44, 21, 22, 23, 24, 25, 27, 26, 28, 29, 45, 30, 46, 31, 47, 32, 48, 33, 49, 34, 50, 33, 51, 34, 52, 53, 54 }, order { single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, triple, triple, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -7046, 10, -4 }, { 7046, 10, -4 }, { -7057, 10, -4 }, { 7059, 10, -4 }, { -13923, 10, -4 }, { 13924, 10, -4 }, { -7059, 10, -4 }, { 7057, 10, -4 }, { -13924, 10, -4 }, { 13922, 10, -4 }, { -13928, 10, -4 }, { 1393, 10, -3 }, { -1393, 10, -3 }, { 13927, 10, -4 }, { -6956, 10, -4 }, { 6957, 10, -4 }, { -6959, 10, 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-43035, 10, -4 }, { -43035, 10, -4 }, { 54612, 10, -4 }, { 54614, 10, -4 }, { -6476, 10, -4 }, { -6473, 10, -4 }, { -649, 10, -3 }, { -6487, 10, -4 }, { -6507, 10, -4 }, { -6504, 10, -4 }, { -15295, 10, -4 }, { -14442, 10, -4 }, { 2266, 10, -4 }, { 1414, 10, -4 }, { -15313, 10, -4 }, { -14458, 10, -4 }, { 2247, 10, -4 }, { 1395, 10, -4 }, { -6542, 10, -4 }, { -654, 10, -3 }, { 18394, 10, -4 }, { 18396, 10, -4 }, { -31557, 10, -4 }, { -31557, 10, -4 }, { 42777, 10, -4 }, { 4278, 10, -3 }, { -52436, 10, -4 }, { -52436, 10, -4 }, { 6401, 10, -3 }, { 64012, 10, -4 }, { -22193, 10, -4 }, { -20668, 10, -4 }, { 9178, 10, -4 }, { 7654, 10, -4 }, { -22157, 10, -4 }, { -20637, 10, -4 }, { 9077, 10, -4 }, { 756, 10, -3 }, { -6556, 10, -4 }, { -6554, 10, -4 } }, z { { 173, 10, -4 }, { 173, 10, -4 }, { -571, 10, -4 }, { -569, 10, -4 }, { -198, 10, -4 }, { -196, 10, -4 }, { 913, 10, -4 }, { 91, 10, -3 }, { 544, 10, -4 }, { 54, 10, -3 }, { -943, 10, -4 }, { -938, 10, -4 }, { 1283, 10, -4 }, { 128, 10, -3 }, { -1309, 10, -4 }, { -1304, 10, -4 }, { 1649, 10, -4 }, { 1647, 10, -4 }, { -2, 10, -2 }, { -193, 10, -4 }, { -198, 10, -4 }, { -192, 10, -4 }, { -195, 10, -4 }, { -192, 10, -4 }, { 8104, 10, -4 }, { 8922, 10, -4 }, { -849, 10, -3 }, { -9309, 10, -4 }, { 8107, 10, -4 }, { 8923, 10, -4 }, { -8486, 10, -4 }, { -9307, 10, -4 }, { -187, 10, -4 }, { -19, 10, -3 }, { 554, 10, -4 }, { 548, 10, -4 }, { -961, 10, -4 }, { -953, 10, -4 }, { 1291, 10, -4 }, { 1286, 10, -4 }, { -1595, 10, -4 }, { -1586, 10, -4 }, { 1933, 10, -4 }, { 193, 10, -3 }, { 14623, 10, -4 }, { 16086, 10, -4 }, { -15011, 10, -4 }, { -16473, 10, -4 }, { 14566, 10, -4 }, { 1602, 10, -3 }, { -14943, 10, -4 }, { -16403, 10, -4 }, { -184, 10, -4 }, { -19, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001570800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version 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3324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 { "48", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.07", "20 -0.07", "21 -0.07", "22 -0.07", "23 0.07", "24 0.07", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.07", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.07", "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 { 0, 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", "6 1 2 3 4 5 6 rings", "6 1 2 7 8 9 10 rings", "6 23 25 27 29 31 33 rings", "6 24 26 28 30 32 34 rings", "6 3 4 11 12 15 16 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 34, 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 1 } } }