PC-Compounds ::= { { id { id cid 56593118 }, 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, 61 }, 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, 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, 3, 4, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 16, 17, 51, 11, 12, 16, 5, 6, 16, 18, 19, 8, 9, 10, 32, 13, 14, 15, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 18, 20, 21, 19, 50, 22, 24, 23, 25, 26, 52, 27, 53, 28, 54, 29, 55, 30, 56, 31, 57, 30, 58, 31, 59, 60, 61 }, order { double, 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, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -20224, 10, -4 }, { 35641, 10, -4 }, { -22128, 10, -4 }, { -2847, 10, -4 }, { 4224, 10, -4 }, { 4013, 10, -4 }, { -46334, 10, -4 }, { -60536, 10, -4 }, { -45653, 10, -4 }, { -36451, 10, -4 }, { -31356, 10, -4 }, { -22243, 10, -4 }, { -60996, 10, -4 }, { -70172, 10, -4 }, { -64963, 10, -4 }, { -15836, 10, -4 }, { 27169, 10, -4 }, { 16168, 10, -4 }, { 1604, 10, -3 }, { 3756, 10, -3 }, { 23009, 10, -4 }, { 49677, 10, -4 }, { 22982, 10, -4 }, { 34636, 10, -4 }, { 19353, 10, -4 }, { 58873, 10, -4 }, { 19301, 10, -4 }, { 43829, 10, -4 }, { 15671, 10, -4 }, { 55948, 10, -4 }, { 15645, 10, -4 }, { -43261, 10, -4 }, { -51895, 10, -4 }, { -48899, 10, -4 }, { -39233, 10, -4 }, { -35974, 10, -4 }, { -27892, 10, -4 }, { -3091, 10, -3 }, { -16041, 10, -4 }, { -181, 10, -2 }, { -71353, 10, -4 }, { -5583, 10, -3 }, { -56592, 10, -4 }, { -80071, 10, -4 }, { -71749, 10, -4 }, { -66565, 10, -4 }, { -75203, 10, -4 }, { -58971, 10, -4 }, { -65395, 10, -4 }, { 23865, 10, -4 }, { 40427, 10, -4 }, { 52183, 10, -4 }, { 254, 10, -2 }, { 2529, 10, -3 }, { 19173, 10, -4 }, { 68308, 10, -4 }, { 19196, 10, -4 }, { 41545, 10, -4 }, { 12787, 10, -4 }, { 63103, 10, -4 }, { 12751, 10, -4 } }, y { { -32006, 10, -4 }, { 1403, 10, -4 }, { -11542, 10, -4 }, { -17844, 10, -4 }, { -7393, 10, -4 }, { -26555, 10, -4 }, { 3494, 10, -4 }, { 7965, 10, -4 }, { -11748, 10, -4 }, { 8029, 10, -4 }, { -16213, 10, -4 }, { 301, 10, -3 }, { 23284, 10, -4 }, { 3561, 10, -4 }, { 1621, 10, -4 }, { -21042, 10, -4 }, { 221, 10, -4 }, { -9205, 10, -4 }, { -2081, 10, -3 }, { -421, 10, -3 }, { 15184, 10, -4 }, { 2577, 10, -4 }, { 20203, 10, -4 }, { -1492, 10, -3 }, { 2341, 10, -3 }, { -1347, 10, -4 }, { 33448, 10, -4 }, { -18845, 10, -4 }, { 36655, 10, -4 }, { -12057, 10, -4 }, { 41675, 10, -4 }, { 8078, 10, -4 }, { -15196, 10, -4 }, { -17004, 10, -4 }, { 4199, 10, -4 }, { 18939, 10, -4 }, { -12084, 10, -4 }, { -2713, 10, -3 }, { 5662, 10, -4 }, { 7785, 10, -4 }, { 26796, 10, -4 }, { 2691, 10, -3 }, { 28173, 10, -4 }, { 8061, 10, -4 }, { -7269, 10, -4 }, { 6701, 10, -4 }, { 4866, 10, -4 }, { 4738, 10, -4 }, { -9295, 10, -4 }, { -25388, 10, -4 }, { -6992, 10, -4 }, { 10948, 10, -4 }, { 14064, 10, -4 }, { -20402, 10, -4 }, { 1967, 10, -3 }, { 3938, 10, -4 }, { 37335, 10, -4 }, { -27166, 10, -4 }, { 43051, 10, -4 }, { -15108, 10, -4 }, { 51979, 10, -4 } }, z { { 9007, 10, -4 }, { 2006, 10, -3 }, { -23, 10, -2 }, { 9778, 10, -4 }, { 4802, 10, -4 }, { 17637, 10, -4 }, { -8147, 10, -4 }, { -4768, 10, -4 }, { -9797, 10, -4 }, { 2678, 10, -4 }, { -12647, 10, -4 }, { -62, 10, -4 }, { -3453, 10, -4 }, { -15921, 10, -4 }, { 8529, 10, -4 }, { 574, 10, -3 }, { 805, 10, -3 }, { 10464, 10, -4 }, { 18239, 10, -4 }, { -2939, 10, -4 }, { 5379, 10, -4 }, { -4223, 10, -4 }, { -7635, 10, -4 }, { -11382, 10, -4 }, { 16034, 10, -4 }, { -13953, 10, -4 }, { -9996, 10, -4 }, { -2111, 10, -3 }, { 13674, 10, -4 }, { -22396, 10, -4 }, { 659, 10, -4 }, { -17658, 10, -4 }, { -18095, 10, -4 }, { -769, 10, -4 }, { 12541, 10, -4 }, { 3389, 10, -4 }, { -22196, 10, -4 }, { -13462, 10, -4 }, { 8543, 10, -4 }, { -9012, 10, -4 }, { -2628, 10, -4 }, { 5489, 10, -4 }, { -12215, 10, -4 }, { -14493, 10, -4 }, { -16104, 10, -4 }, { -25779, 10, -4 }, { 10825, 10, -4 }, { 17119, 10, -4 }, { 8281, 10, -4 }, { 24106, 10, -4 }, { 21201, 10, -4 }, { 2238, 10, -4 }, { -16253, 10, -4 }, { -10817, 10, -4 }, { 26233, 10, -4 }, { -14956, 10, -4 }, { -20137, 10, -4 }, { -27707, 10, -4 }, { 21964, 10, -4 }, { -29976, 10, -4 }, { -1182, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F8ADE00000002" }, { 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 { 1125655, 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 { 50807, 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 { "10165383 225 17676491635510492246", "10675989 125 18261396603546956570", "10764073 3 18119501454112740016", "10930396 42 18198036224358326538", "11115154 58 17703239424656548161", "11421498 54 14707198912387781540", "11513181 2 18053383489620324958", "11720765 8 18202004326598392376", "12166972 35 17632858616353534337", "12596602 18 13840268057451455637", "12788726 201 18266189331745361632", "13165053 182 17681025034202056564", "13636023 51 14691699139820527723", "13944108 23 18044370531152550013", "14150022 121 10813055415430334422", "14295345 954 17916294099378962244", "14537116 161 18411700946495796621", "14840074 17 17167868543412669807", "14931854 50 18336270037524306092", "15183329 4 17560522811477097791", "15210252 30 18186810171229841756", "15238133 3 18114733876592745906", "15475509 8 18200887157953458461", "15806764 133 18264787608237371754", "16992727 255 18114192912809424444", "17349148 13 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17968103009854519773", "5776283 40 18115602568231291732", "58260988 521 9511191720746535764", "6086070 43 18408322202697626955", "633830 44 18264197170709384207", "7399639 24 17188981653330811074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6063, 10, -1 }, { 1505, 10, -2 }, { 394, 10, -2 }, { 19, 10, -1 }, { 1966, 10, -2 }, { 34, 10, -1 }, { -1, 10, -2 }, { 24, 10, -2 }, { 847, 10, -2 }, { -208, 10, -2 }, { -82, 10, -2 }, { -176, 10, -2 }, { -75, 10, -2 }, { 141, 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 { 1304173, 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 { 3319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 112, 82, 95, 24, 89, 74, 102, 67, 15, 106, 50, 45, 18, 96, 118, 80, 92, 7, 16, 36, 14, 6, 28, 64, 109, 12, 8, 93, 5, 10, 99, 117, 40, 19, 57, 25, 63, 13, 78, 103, 85, 44, 66, 17, 37, 97, 120, 4, 114, 87, 94, 72, 27, 20, 49, 84, 1, 3, 75, 68, 110, 9, 48, 21, 30, 98, 86, 55, 71, 51, 116, 79, 83, 32, 29, 22, 107, 34, 100, 70, 104, 41, 76, 11, 23, 108, 47, 56, 119, 54, 43, 61, 105, 60, 62, 26, 90, 113, 58, 52, 73, 39, 53, 59, 65, 46, 81, 38, 121, 88, 115, 35, 42, 111, 33, 77, 31, 91, 69, 101 } } } } }, 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 { "36", "1 -0.57", "11 0.3", "12 0.3", "16 0.64", "17 0.75", "18 0.11", "19 0.14", "2 -0.68", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "30 -0.15", "31 -0.15", "4 0.83", "5 -0.71", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.71", "60 0.15", "61 0.15" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 5 acceptor", "1 6 acceptor", "4 8 13 14 15 hydrophobe", "5 4 5 6 18 19 rings", "6 20 22 24 26 28 30 rings", "6 21 23 25 27 29 31 rings", "6 3 7 9 10 11 12 rings" } } }, count { heavy-atom 31, 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 } } }