PC-Compounds ::= { { id { id cid 68516298 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 9, 10, 25, 26, 7, 8, 11, 11, 12, 11, 14, 12, 15, 35, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 14, 16, 17, 18, 36, 37, 19, 38, 20, 39, 21, 22, 20, 40, 41, 23, 42, 24, 43, 25, 44, 25, 45, 46, 47, 48 }, order { 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, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -51718, 10, -4 }, { 70849, 10, -4 }, { -34906, 10, -4 }, { -13182, 10, -4 }, { -32231, 10, -4 }, { 8692, 10, -4 }, { -47831, 10, -4 }, { -29331, 10, -4 }, { -57481, 10, -4 }, { -3997, 10, -3 }, { -26346, 10, -4 }, { -5296, 10, -4 }, { -10102, 10, -4 }, { -24066, 10, -4 }, { 14384, 10, -4 }, { -1663, 10, -4 }, { -29253, 10, -4 }, { 294, 10, -2 }, { -7116, 10, -4 }, { -20926, 10, -4 }, { 36189, 10, -4 }, { 36541, 10, -4 }, { 50117, 10, -4 }, { 5047, 10, -3 }, { 57258, 10, -4 }, { 77518, 10, -4 }, { -46223, 10, -4 }, { -52471, 10, -4 }, { -20769, 10, -4 }, { -25974, 10, -4 }, { -66704, 10, -4 }, { -60195, 10, -4 }, { -42581, 10, -4 }, { -36229, 10, -4 }, { 1434, 10, -3 }, { 11124, 10, -4 }, { 11002, 10, -4 }, { 9157, 10, -4 }, { -40029, 10, -4 }, { -636, 10, -4 }, { -25266, 10, -4 }, { 30731, 10, -4 }, { 31372, 10, -4 }, { 55351, 10, -4 }, { 55387, 10, -4 }, { 88262, 10, -4 }, { 75808, 10, -4 }, { 7489, 10, -3 } }, y { { -35119, 10, -4 }, { -5716, 10, -4 }, { -12748, 10, -4 }, { -429, 10, -3 }, { 10437, 10, -4 }, { 4384, 10, -4 }, { -11563, 10, -4 }, { -26307, 10, -4 }, { -22101, 10, -4 }, { -36063, 10, -4 }, { -1685, 10, -4 }, { 6622, 10, -4 }, { 19675, 10, -4 }, { 21119, 10, -4 }, { -8685, 10, -4 }, { 30917, 10, -4 }, { 34033, 10, -4 }, { -7898, 10, -4 }, { 43706, 10, -4 }, { 45263, 10, -4 }, { -4206, 10, -4 }, { -10858, 10, -4 }, { -3476, 10, -4 }, { -10129, 10, -4 }, { -6437, 10, -4 }, { -8876, 10, -4 }, { -13041, 10, -4 }, { -1742, 10, -4 }, { -26915, 10, -4 }, { -29161, 10, -4 }, { -2203, 10, -3 }, { -20136, 10, -4 }, { -34185, 10, -4 }, { -46326, 10, -4 }, { 11454, 10, -4 }, { -13976, 10, -4 }, { -14718, 10, -4 }, { 30162, 10, -4 }, { 35523, 10, -4 }, { 52417, 10, -4 }, { 55212, 10, -4 }, { -1876, 10, -4 }, { -13724, 10, -4 }, { -593, 10, -4 }, { -12552, 10, -4 }, { -7791, 10, -4 }, { -19287, 10, -4 }, { -1826, 10, -4 } }, z { { 2207, 10, -4 }, { -1638, 10, -4 }, { -402, 10, -4 }, { -757, 10, -4 }, { 193, 10, -4 }, { -1081, 10, -4 }, { 6486, 10, -4 }, { -932, 10, -4 }, { 1172, 10, -4 }, { -5842, 10, -4 }, { -327, 10, -4 }, { -642, 10, -4 }, { -123, 10, -4 }, { 294, 10, -4 }, { -1624, 10, -4 }, { -13, 10, -4 }, { 818, 10, -4 }, { -1633, 10, -4 }, { 515, 10, -4 }, { 931, 10, -4 }, { -13245, 10, -4 }, { 9978, 10, -4 }, { -13248, 10, -4 }, { 9976, 10, -4 }, { -1636, 10, -4 }, { 10574, 10, -4 }, { 17236, 10, -4 }, { 5054, 10, -4 }, { -775, 10, -3 }, { 9112, 10, -4 }, { 7066, 10, -4 }, { -9271, 10, -4 }, { -16329, 10, -4 }, { -5147, 10, -4 }, { 3506, 10, -4 }, { -10672, 10, -4 }, { 6897, 10, -4 }, { -462, 10, -4 }, { 115, 10, -3 }, { 57, 10, -3 }, { 1337, 10, -4 }, { -2235, 10, -3 }, { 19099, 10, -4 }, { -22323, 10, -4 }, { 19335, 10, -4 }, { 8764, 10, -4 }, { 13516, 10, -4 }, { 18535, 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 "041579CA00000001" }, { 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 { 1008934, 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 { 40629, 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 { "10319688 45 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"19427546 20 18334576793849551893", "20101258 96 18411142454518059041", "20511986 3 17604984815520982624", "21033648 29 17487876957754949112", "21033650 10 18119839957385066686", "21304303 172 18343586235899887681", "2132832 1 18186525431735121060", "21796203 349 17903110981011534763", "22956985 138 17906446980609390985", "23557571 272 18129672897945192060", "23559900 14 18339913900631829705", "23929065 36 18338221705192320680", "249057 25 17894636938154565340", "255183 313 18125180255291447689", "3004659 81 18040711523547546447", "335352 9 18410291429040630351", "4015057 19 14851896880107004094", "4280585 95 18411696629953306807", "4409770 3 18262795169473548557", "469060 322 18340503200066726578", "5372103 7 13541363567042033467", "5969126 39 18342729724235225413", "6673363 416 18267601259690732652", "6700243 42 17914085099273085364", "77188 2 18267022941647759549", "7808743 9 18194118521866743464", "9981440 41 17688314491124406561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50341, 10, -2 }, { 1542, 10, -2 }, { 518, 10, -2 }, { 91, 10, -2 }, { 2619, 10, -2 }, { 487, 10, -2 }, { -6, 10, -2 }, { -1393, 10, -2 }, { 211, 10, -2 }, { -1072, 10, -2 }, { 3, 10, -2 }, { 119, 10, -2 }, { -23, 10, -2 }, { -48, 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 { 1093318, 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 { 2729, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 37, 21, 46, 22, 32, 10, 45, 38, 18, 43, 40, 31, 25, 42, 20, 7, 29, 2, 19, 3, 41, 26, 9, 28, 16, 14, 33, 35, 8, 36, 5, 24, 15, 11, 13, 12, 39, 4, 34, 23, 6, 30, 27, 17 } } } } }, 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 { "34", "1 -0.56", "10 0.28", "11 0.72", "12 0.41", "14 0.31", "15 0.51", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.84", "35 0.4", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "6 -0.87", "7 0.37", "8 0.37", "9 0.28" } }, { 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 { 62, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 6 donor", "4 3 4 5 11 cation", "6 1 3 7 8 9 10 rings", "6 13 14 16 17 19 20 rings", "6 18 21 22 23 24 25 rings", "6 4 5 11 12 13 14 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 3 } } }