PC-Compounds ::= { { id { id cid 70961360 }, 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 }, element { o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 23, 25, 24, 26, 7, 12, 13, 14, 15, 16, 16, 18, 7, 8, 9, 27, 10, 11, 9, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 17, 19, 46, 20, 21, 20, 47, 22, 23, 48, 24, 49, 24, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, single, double, single, single, double, single, single, single, single, double, 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, 55 }, conformers { { x { { 53297, 10, -4 }, { 65063, 10, -4 }, { -39643, 10, -4 }, { -11569, 10, -4 }, { 10038, 10, -4 }, { -59134, 10, -4 }, { -53709, 10, -4 }, { -57578, 10, -4 }, { -71126, 10, -4 }, { -61426, 10, -4 }, { -5481, 10, -3 }, { -31844, 10, -4 }, { -34106, 10, -4 }, { -17209, 10, -4 }, { -19541, 10, -4 }, { 2346, 10, -4 }, { 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{ 14228, 10, -4 }, { 8957, 10, -4 }, { -5242, 10, -4 }, { 4859, 10, -4 }, { -9806, 10, -4 }, { 325, 10, -4 }, { 2209, 10, -4 }, { -1224, 10, -4 }, { 2357, 10, -4 }, { 636, 10, -4 }, { -2932, 10, -4 }, { 737, 10, -4 }, { -2833, 10, -4 }, { -996, 10, -4 }, { 7223, 10, -4 }, { 1085, 10, -4 }, { 15269, 10, -4 }, { -15005, 10, -4 }, { -199, 10, -3 }, { 2808, 10, -4 }, { -10964, 10, -4 }, { -11306, 10, -4 }, { -19256, 10, -4 }, { -7749, 10, -4 }, { 12887, 10, -4 }, { 23233, 10, -4 }, { 1699, 10, -3 }, { 11707, 10, -4 }, { 18037, 10, -4 }, { 3199, 10, -4 }, { -13622, 10, -4 }, { -3093, 10, -4 }, { 13546, 10, -4 }, { -11586, 10, -4 }, { -19365, 10, -4 }, { 3708, 10, -4 }, { 3861, 10, -4 }, { -439, 10, -3 }, { 2216, 10, -4 }, { 12402, 10, -4 }, { 1393, 10, -3 }, { 4234, 10, -4 }, { 907, 10, -4 }, { -71, 10, -2 }, { 10908, 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 "043AC8D000000002" }, { 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 { 1200201, 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 { 40631, 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 18114463460777131144", "10411042 1 17905326222670822234", "10554248 39 17846215518701482284", "10595046 47 18412823582374907279", "10835480 77 18408319978431938225", "11089746 13 17989483022183266513", "11315181 36 16917347043964660051", "11719270 70 18342735179044871982", "12091667 2 18411700976766243315", "12107183 9 17619914959201921715", "12166972 35 18334017207177373972", "12236239 1 18343301478697679327", "12403259 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-2 }, { -7, 10, -2 }, { 89, 10, -2 }, { -6, 10, -2 }, { 21, 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 { 1089916, 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 { 283, 10, 0 } } } } }, 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 { 2, 128, 99, 113, 32, 98, 48, 89, 130, 58, 110, 80, 40, 104, 47, 69, 94, 75, 125, 11, 78, 121, 100, 84, 52, 101, 8, 27, 132, 59, 30, 88, 44, 76, 87, 116, 14, 66, 107, 50, 33, 49, 79, 35, 24, 39, 122, 64, 29, 93, 129, 3, 86, 63, 102, 25, 10, 19, 68, 105, 70, 22, 4, 42, 103, 65, 21, 6, 111, 62, 46, 72, 23, 53, 119, 31, 9, 55, 77, 37, 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"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 cation", "3 4 5 16 cation", "3 7 10 11 hydrophobe", "6 18 20 21 22 23 24 rings", "6 3 4 12 13 14 15 rings", "6 5 16 17 18 19 20 rings" } } }, count { heavy-atom 26, 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 } } }