PC-Compounds ::= { { id { id cid 60189008 }, 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, 57, 58, 59, 60 }, element { o, o, o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 13, 15, 53, 27, 30, 7, 10, 13, 9, 14, 39, 7, 8, 9, 31, 11, 32, 10, 33, 34, 15, 35, 36, 37, 14, 20, 13, 16, 17, 38, 21, 40, 41, 18, 42, 43, 19, 44, 45, 19, 46, 47, 48, 49, 22, 50, 23, 51, 23, 24, 52, 25, 26, 27, 54, 28, 55, 29, 29, 56, 57, 58, 59, 60 }, order { double, 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, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 11, bottom 6, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 15, bottom 6, below 35, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 778, 10, -4 }, { 55802, 10, -4 }, { -51349, 10, -4 }, { 16401, 10, -4 }, { 27488, 10, -4 }, { 33416, 10, -4 }, { 19015, 10, -4 }, { 3364, 10, -3 }, { 3723, 10, -3 }, { 25268, 10, -4 }, { 9196, 10, -4 }, { 8941, 10, -4 }, { 8229, 10, -4 }, { 13913, 10, -4 }, { 5111, 10, -3 }, { -4322, 10, -4 }, { 19563, 10, -4 }, { -2046, 10, -4 }, { 12355, 10, -4 }, { -4674, 10, -4 }, { 4644, 10, -4 }, { -13725, 10, -4 }, { -9068, 10, -4 }, { -27955, 10, -4 }, { -32854, 10, -4 }, { -36774, 10, -4 }, { -46571, 10, -4 }, { -5049, 10, -3 }, { -5539, 10, -3 }, { -41775, 10, -4 }, { 40316, 10, -4 }, { 18513, 10, -4 }, { 28991, 10, -4 }, { 43769, 10, -4 }, { 37147, 10, -4 }, { 31637, 10, -4 }, { 19403, 10, -4 }, { 10916, 10, -4 }, { 30218, 10, -4 }, { 58178, 10, -4 }, { 51007, 10, -4 }, { -6258, 10, -4 }, { -13028, 10, -4 }, { 23962, 10, -4 }, { 27783, 10, -4 }, { -3187, 10, -4 }, { -9008, 10, -4 }, { 12946, 10, -4 }, { 16681, 10, -4 }, { -8243, 10, -4 }, { 8124, 10, -4 }, { -15686, 10, -4 }, { 64661, 10, -4 }, { -25875, 10, -4 }, { -33402, 10, -4 }, { -57356, 10, -4 }, { -66084, 10, -4 }, { -47317, 10, -4 }, { -36522, 10, -4 }, { -34901, 10, -4 } }, y { { 20879, 10, -4 }, { -33486, 10, -4 }, { 10423, 10, -4 }, { 11689, 10, -4 }, { -27749, 10, -4 }, { -4063, 10, -4 }, { -647, 10, -4 }, { 96, 10, -4 }, { -18556, 10, -4 }, { 12805, 10, -4 }, { -11875, 10, -4 }, { 34769, 10, -4 }, { 21884, 10, -4 }, { -24799, 10, -4 }, { -22092, 10, -4 }, { 42327, 10, -4 }, { 43976, 10, -4 }, { 52765, 10, -4 }, { 56985, 10, -4 }, { -9664, 10, -4 }, { -34889, 10, -4 }, { -19857, 10, -4 }, { -32456, 10, -4 }, { -17298, 10, -4 }, { -4521, 10, -4 }, { -27603, 10, -4 }, { -2048, 10, -4 }, { -25129, 10, -4 }, { -12353, 10, -4 }, { 20485, 10, -4 }, { 2604, 10, -4 }, { 1429, 10, -4 }, { -7477, 10, -4 }, { 1855, 10, -4 }, { -19936, 10, -4 }, { 21623, 10, -4 }, { 13774, 10, -4 }, { 32965, 10, -4 }, { -37393, 10, -4 }, { -13943, 10, -4 }, { -24288, 10, -4 }, { 47439, 10, -4 }, { 36043, 10, -4 }, { 39669, 10, -4 }, { 45831, 10, -4 }, { 48304, 10, -4 }, { 61161, 10, -4 }, { 63887, 10, -4 }, { 61984, 10, -4 }, { 31, 10, -4 }, { -4482, 10, -3 }, { -40619, 10, -4 }, { -35521, 10, -4 }, { 3225, 10, -4 }, { -37628, 10, -4 }, { -3313, 10, -3 }, { -10483, 10, -4 }, { 29778, 10, -4 }, { 18186, 10, -4 }, { 2236, 10, -3 } }, z { { 12549, 10, -4 }, { 6077, 10, -4 }, { -4093, 10, -4 }, { -1923, 10, -4 }, { -1211, 10, -4 }, { 1389, 10, -4 }, { 567, 10, -3 }, { -13406, 10, -4 }, { 4383, 10, -4 }, { -13498, 10, -4 }, { 2516, 10, -4 }, { -4827, 10, -4 }, { 2787, 10, -4 }, { -65, 10, -3 }, { -892, 10, -4 }, { -3894, 10, -4 }, { 1286, 10, -4 }, { 6946, 10, -4 }, { 4658, 10, -4 }, { 3083, 10, -4 }, { -3795, 10, -4 }, { 123, 10, -4 }, { -3394, 10, -4 }, { 691, 10, -4 }, { -2016, 10, -4 }, { 3954, 10, -4 }, { -1463, 10, -4 }, { 451, 10, -3 }, { 1799, 10, -4 }, { -7361, 10, -4 }, { 6776, 10, -4 }, { 16429, 10, -4 }, { -1982, 10, -3 }, { -17157, 10, -4 }, { 15283, 10, -4 }, { -12288, 10, -4 }, { -22681, 10, -4 }, { -15427, 10, -4 }, { -2748, 10, -4 }, { 992, 10, -4 }, { -11623, 10, -4 }, { -13413, 10, -4 }, { -1789, 10, -4 }, { 10363, 10, -4 }, { -571, 10, -3 }, { 16892, 10, -4 }, { 6139, 10, -4 }, { -3844, 10, -4 }, { 13372, 10, -4 }, { 63, 10, -2 }, { -6567, 10, -4 }, { -6146, 10, -4 }, { 2621, 10, -4 }, { -4958, 10, -4 }, { 6439, 10, -4 }, { 712, 10, -3 }, { 2264, 10, -4 }, { -9048, 10, -4 }, { -16693, 10, -4 }, { 958, 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 "0396695000000001" }, { 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 { 1066588, 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 { 5605, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 17108712416936155274", "10190206 1 18194152710233344116", "10411042 1 18410575063589877266", "10439779 11 18268422606695400952", "10937287 8 17401770121136482825", "11513181 2 17911526711824707815", "12293681 160 18046092568820741396", "12403259 226 18334573590194079207", "12788726 201 18117557315020975578", "12925494 130 18410575068686438201", "13004483 165 18337943516345775570", "13140716 1 18337386037637162410", "13590594 115 18337962198624831819", "1361 2 17617376629852345635", "138480 1 18410856598368621177", "13965767 371 17538544905087275301", "14028597 1 17604980426428521090", "140371 6 18193563259340311974", "14363568 33 18265347264261924721", "14394314 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"Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3216, 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, 9, 10, 19, 13, 8, 4, 14, 15, 16, 5, 6, 12, 3, 20, 11, 7, 18, 17, 2 } } } } }, 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 { "31", "1 -0.57", "10 0.3", "11 -0.14", "12 0.06", "13 0.57", "14 0.1", "15 0.28", "2 -0.68", "20 -0.15", "21 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "39 0.4", "4 -0.66", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "7 0.44", "9 0.37" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "5 12 16 17 18 19 rings", "5 4 6 7 8 10 rings", "6 11 14 20 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 5 6 7 9 11 14 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }