PC-Compounds ::= { { id { id cid 91518 }, 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 }, element { o, o, o, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 13, 11, 15, 12, 22, 14, 43, 18, 24, 22, 24, 9, 10, 12, 16, 11, 13, 15, 17, 18, 14, 27, 14, 28, 29, 30, 31, 19, 32, 33, 34, 35, 20, 36, 37, 38, 39, 21, 40, 21, 41, 42, 23, 25, 44, 45, 46, 26, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 11, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 17, bottom 15, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 11, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 10, bottom 19, below 32, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -1987, 10, -4 }, { 2534, 10, -4 }, { -2815, 10, -3 }, { -19001, 10, -4 }, { 13188, 10, -4 }, { -38457, 10, -4 }, { 18399, 10, -4 }, { -5192, 10, -4 }, { -8578, 10, -4 }, { 9318, 10, -4 }, { -10259, 10, -4 }, { -16345, 10, -4 }, { -16092, 10, -4 }, { -19967, 10, -4 }, { 9425, 10, -4 }, { -6291, 10, -4 }, { 20653, 10, -4 }, { 12795, 10, -4 }, { 23177, 10, -4 }, { 34555, 10, -4 }, { 34546, 10, -4 }, { -38463, 10, -4 }, { 47972, 10, -4 }, { 16131, 10, -4 }, { -50105, 10, -4 }, { 16195, 10, -4 }, { -14465, 10, -4 }, { -12896, 10, -4 }, { -19044, 10, -4 }, { -22576, 10, -4 }, { -30169, 10, -4 }, { 4564, 10, -4 }, { 1775, 10, -4 }, { -6907, 10, -4 }, { -15592, 10, -4 }, { 18693, 10, -4 }, { 21238, 10, -4 }, { 5371, 10, -4 }, { 22447, 10, -4 }, { 23651, 10, -4 }, { 41173, 10, -4 }, { 38803, 10, -4 }, { -24889, 10, -4 }, { 54334, 10, -4 }, { 47228, 10, -4 }, { 52917, 10, -4 }, { -4723, 10, -3 }, { -53499, 10, -4 }, { -58332, 10, -4 }, { 2359, 10, -3 }, { 6235, 10, -4 }, { 18904, 10, -4 } }, y { { 18658, 10, -4 }, { 24504, 10, -4 }, { -7344, 10, -4 }, { 16937, 10, -4 }, { -22549, 10, -4 }, { -3249, 10, -4 }, { -38103, 10, -4 }, { -63, 10, -4 }, { 13596, 10, -4 }, { 927, 10, -4 }, { 22448, 10, -4 }, { -743, 10, -4 }, { 16227, 10, -4 }, { 14019, 10, -4 }, { 12809, 10, -4 }, { -11521, 10, -4 }, { 3394, 10, -4 }, { -12307, 10, -4 }, { 17491, 10, -4 }, { 5168, 10, -4 }, { 14016, 10, -4 }, { -7856, 10, -4 }, { 18706, 10, -4 }, { -35156, 10, -4 }, { -15019, 10, -4 }, { -44991, 10, -4 }, { 32274, 10, -4 }, { -6147, 10, -4 }, { 815, 10, -3 }, { 24888, 10, -4 }, { 16412, 10, -4 }, { 9578, 10, -4 }, { -11497, 10, -4 }, { -21309, 10, -4 }, { -10837, 10, -4 }, { 12574, 10, -4 }, { -4615, 10, -4 }, { -14742, 10, -4 }, { -11712, 10, -4 }, { 2404, 10, -3 }, { 9464, 10, -4 }, { -4591, 10, -4 }, { 10826, 10, -4 }, { 10132, 10, -4 }, { 24945, 10, -4 }, { 2462, 10, -3 }, { -25248, 10, -4 }, { -9631, 10, -4 }, { -15408, 10, -4 }, { -41989, 10, -4 }, { -45555, 10, -4 }, { -54882, 10, -4 } }, z { { -25013, 10, -4 }, { 4376, 10, -4 }, { -1163, 10, -4 }, { 20537, 10, -4 }, { -3307, 10, -4 }, { 19103, 10, -4 }, { 12962, 10, -4 }, { -7904, 10, -4 }, { -13504, 10, -4 }, { -1115, 10, -4 }, { -1692, 10, -4 }, { 3419, 10, -4 }, { -26376, 10, -4 }, { 6734, 10, -4 }, { 9119, 10, -4 }, { -18014, 10, -4 }, { -1155, 10, -3 }, { 6321, 10, -4 }, { 13129, 10, -4 }, { -5287, 10, -4 }, { 6879, 10, -4 }, { 7768, 10, -4 }, { 11651, 10, -4 }, { 1305, 10, -4 }, { 1627, 10, -4 }, { -10003, 10, -4 }, { -4039, 10, -4 }, { 12263, 10, -4 }, { -32906, 10, -4 }, { -26904, 10, -4 }, { 3473, 10, -4 }, { 18397, 10, -4 }, { -25384, 10, -4 }, { -13199, 10, -4 }, { -23761, 10, -4 }, { -17155, 10, -4 }, { -18992, 10, -4 }, { 13974, 10, -4 }, { 11463, 10, -4 }, { 21803, 10, -4 }, { -12915, 10, -4 }, { -2655, 10, -4 }, { 25272, 10, -4 }, { 14077, 10, -4 }, { 20619, 10, -4 }, { 3877, 10, -4 }, { -934, 10, -4 }, { -7255, 10, -4 }, { 8823, 10, -4 }, { -17468, 10, -4 }, { -14461, 10, -4 }, { -6202, 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 "0001657E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 957295, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40613, 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 { "10064457 181 18053668258815955970", "10863032 1 18269843016899831265", "10906281 52 17386017186486776789", "10948715 1 15625955294917433065", "1100329 8 17910388729668198763", "11578080 2 17971483900667228853", "12930653 34 18412826863065757721", "13140716 1 18051977218828150859", "13149001 5 17540236662624314583", "13583140 156 18129661894038954545", "14178342 30 18192445262674460675", "14223421 5 18336261228377465930", "14787075 74 17772188871342873945", "14790565 3 18267591397190312585", "14863182 85 18193859221526554975", "15209289 33 18272089465284050712", "15664445 248 17677349271738837165", "16945 1 18337956795925491273", "18915476 22 18266437854904796127", "19591789 44 18341897389891570094", "200 152 15430304876040723488", "20028762 73 17697323171984920839", "20600515 1 17977100494077470180", "21285901 2 17894897526410254527", "21330990 113 18336269023790645992", "229495 10 18268690767420966293", "22956985 138 18114733820869928706", "23419403 2 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double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1057729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2681, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "11 0.38", "12 0.28", "13 -0.05", "14 0.28", "15 0.42", "18 0.28", "19 -0.29", "2 -0.56", "20 0.14", "21 -0.28", "22 0.66", "23 0.14", "24 0.66", "25 0.06", "26 0.06", "29 0.1", "3 -0.43", "30 0.1", "4 -0.68", "40 0.15", "43 0.4", "5 -0.43", "6 -0.57", "7 -0.57", "8 0.09", "9 -0.04" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "6 10 15 17 19 20 21 rings", "8 2 8 9 10 11 12 14 15 rings" } } }, count { heavy-atom 26, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }