PC-Compounds ::= { { id { id cid 941361 }, 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 }, element { f, f, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 23, 24, 5, 6, 7, 8, 9, 10, 8, 31, 32, 9, 33, 34, 11, 12, 35, 36, 37, 38, 39, 13, 40, 41, 14, 16, 15, 17, 22, 42, 18, 43, 19, 44, 20, 45, 21, 46, 23, 47, 24, 48, 23, 49, 24, 50, 25, 51, 26, 27, 28, 52, 29, 53, 30, 54, 30, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 42, right 22, rtop 51, rbottom 25, parity opposite, 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 }, conformers { { x { { -68332, 10, -4 }, { -30735, 10, -4 }, { -10724, 10, -4 }, { 15217, 10, -4 }, { -9373, 10, -4 }, { 1169, 10, -4 }, { -22821, 10, -4 }, { 332, 10, -3 }, { 1386, 10, -3 }, { 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10, -4 }, { 313, 10, -4 }, { 1158, 10, -4 }, { 3014, 10, -4 }, { 4983, 10, -4 }, { 6538, 10, -4 }, { -3493, 10, -4 }, { -1534, 10, -4 }, { -5087, 10, -4 }, { 3334, 10, -4 }, { 3374, 10, -4 }, { 9, 10, -3 }, { 11706, 10, -4 }, { 12599, 10, -4 }, { -7856, 10, -4 }, { -8631, 10, -4 }, { 8762, 10, -4 }, { 9691, 10, -4 }, { -10801, 10, -4 }, { -11538, 10, -4 }, { -7778, 10, -4 }, { -2492, 10, -4 }, { -2378, 10, -4 }, { -3203, 10, -4 }, { 10202, 10, -4 }, { -12382, 10, -4 }, { 14537, 10, -4 }, { -8048, 10, -4 }, { 5412, 10, -4 }, { 13798, 10, -4 }, { -1484, 10, -4 }, { 2692, 10, -4 }, { 15908, 10, -4 }, { 17464, 10, -4 }, { -14428, 10, -4 }, { -838, 10, -4 }, { 2663, 10, -4 }, { -12339, 10, -4 }, { -2703, 10, -4 }, { -16028, 10, -4 }, { 10737, 10, -4 }, { 2058, 10, -3 }, { 22012, 10, -4 }, { -1472, 10, -3 }, { -16118, 10, -4 }, { 15245, 10, -4 }, { 16819, 10, -4 }, { -19591, 10, -4 }, { -20961, 10, -4 }, { -18446, 10, -4 }, { 17607, 10, -4 }, { -22898, 10, -4 }, { 25007, 10, -4 }, { -15151, 10, -4 }, { 8785, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000E5D3100000001" }, { 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 { 903556, 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 { 30451, 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 { "10050765 1 18266741470807896964", "10119406 146 18336263531192736311", "10305334 12 18408040693509097922", "10369192 42 13912326767706126928", "10577160 183 18042388188585208402", "10622 236 18192991745664986878", "10864689 126 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5, 3, 11, 18, 2, 19 } } } } }, 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 { "45", "1 -0.19", "10 0.41", "11 -0.14", "12 -0.14", "13 -0.29", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.18", "23 0.19", "24 0.19", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "4 -0.81", "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 0.27", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.27", "7 0.56", "8 0.27", "9 0.27" } }, { 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 { 72, 10, -1 } }, { 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 3 cation", "1 4 cation", "6 11 14 16 18 20 23 rings", "6 12 15 17 19 21 24 rings", "6 25 26 27 28 29 30 rings", "6 3 4 5 6 8 9 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }