PC-Compounds ::= { { id { id cid 71306421 }, 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 }, element { o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 13, 41, 14, 42, 16, 43, 18, 19, 51, 22, 52, 21, 29, 58, 30, 15, 27, 28, 13, 14, 15, 34, 13, 16, 17, 35, 36, 18, 19, 21, 37, 20, 24, 18, 22, 23, 25, 26, 23, 25, 30, 38, 39, 40, 29, 31, 44, 45, 46, 47, 48, 49, 50, 32, 33, 32, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 14, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 12, above 13, top 17, bottom 16, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 18, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 11, bottom 21, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 12, bottom 20, below 24, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 3569, 10, -4 }, { 25859, 10, -4 }, { -22518, 10, -4 }, { 1585, 10, -4 }, { 14117, 10, -4 }, { -18829, 10, -4 }, { 30684, 10, -4 }, { -35618, 10, -4 }, { 33781, 10, -4 }, { 40617, 10, -4 }, { 15719, 10, -4 }, { -9614, 10, -4 }, { 2208, 10, -4 }, { 15445, 10, -4 }, { 27342, 10, -4 }, { -23735, 10, -4 }, { -9872, 10, -4 }, { 2323, 10, -4 }, { 17447, 10, -4 }, { -31377, 10, -4 }, { 26806, 10, -4 }, { -19016, 10, -4 }, { 22114, 10, -4 }, { -32299, 10, -4 }, { -2936, 10, -3 }, { -41105, 10, -4 }, { 50989, 10, -4 }, { 41863, 10, -4 }, { -3707, 10, -3 }, { 22952, 10, -4 }, { -4861, 10, -3 }, { -46603, 10, -4 }, { 10206, 10, -4 }, { 17138, 10, -4 }, { -7001, 10, -4 }, { 403, 10, -4 }, { 26252, 10, -4 }, { -27503, 10, -4 }, { -42074, 10, -4 }, { -34016, 10, -4 }, { 4856, 10, -4 }, { 26195, 10, -4 }, { -17878, 10, -4 }, { -4305, 10, -3 }, { 49366, 10, -4 }, { 52064, 10, -4 }, { 6082, 10, -3 }, { 36111, 10, -4 }, { 39033, 10, -4 }, { 52239, 10, -4 }, { 13116, 10, -4 }, { -11617, 10, -4 }, { -56071, 10, -4 }, { -52548, 10, -4 }, { 10052, 10, -4 }, { 1429, 10, -4 }, { 9713, 10, -4 }, { -41839, 10, -4 } }, y { { 26114, 10, -4 }, { 5454, 10, -4 }, { 28419, 10, -4 }, { 2378, 10, -4 }, { -20887, 10, -4 }, { -1609, 10, -3 }, { -5925, 10, -4 }, { -27693, 10, -4 }, { -33123, 10, -4 }, { 12619, 10, -4 }, { 13546, 10, -4 }, { 17059, 10, -4 }, { 14899, 10, -4 }, { 2877, 10, -4 }, { 10864, 10, -4 }, { 20053, 10, -4 }, { 5032, 10, -4 }, { 3517, 10, -4 }, { -11322, 10, -4 }, { 7346, 10, -4 }, { -3335, 10, -4 }, { -4797, 10, -4 }, { -14335, 10, -4 }, { 27833, 10, -4 }, { -4445, 10, -4 }, { 7434, 10, -4 }, { 10515, 10, -4 }, { 25933, 10, -4 }, { -15822, 10, -4 }, { -28299, 10, -4 }, { -3966, 10, -4 }, { -15575, 10, -4 }, { -36277, 10, -4 }, { 2337, 10, -3 }, { 25916, 10, -4 }, { 6097, 10, -4 }, { 17555, 10, -4 }, { 37325, 10, -4 }, { 30463, 10, -4 }, { 22154, 10, -4 }, { 34045, 10, -4 }, { -1783, 10, -4 }, { 36533, 10, -4 }, { 16453, 10, -4 }, { 16482, 10, -4 }, { -3, 10, -3 }, { 13284, 10, -4 }, { 27047, 10, -4 }, { 33886, 10, -4 }, { 27791, 10, -4 }, { -16693, 10, -4 }, { -15309, 10, -4 }, { -3742, 10, -4 }, { -24371, 10, -4 }, { -4355, 10, -3 }, { -29793, 10, -4 }, { -41449, 10, -4 }, { -34246, 10, -4 } }, z { { 14736, 10, -4 }, { -22537, 10, -4 }, { 13755, 10, -4 }, { -33237, 10, -4 }, { -17571, 10, -4 }, { -20086, 10, -4 }, { 2464, 10, -3 }, { -5312, 10, -4 }, { 12126, 10, -4 }, { 2085, 10, -4 }, { -1841, 10, -4 }, { -375, 10, -3 }, { 601, 10, -3 }, { -13117, 10, -4 }, { 7962, 10, -4 }, { 2255, 10, -4 }, { -12734, 10, -4 }, { -2104, 10, -3 }, { -81, 10, -2 }, { 5857, 10, -4 }, { 13237, 10, -4 }, { -12188, 10, -4 }, { 4198, 10, -4 }, { -7982, 10, -4 }, { -1659, 10, -4 }, { 16022, 10, -4 }, { 12176, 10, -4 }, { -3833, 10, -4 }, { 1289, 10, -4 }, { 8842, 10, -4 }, { 1884, 10, -3 }, { 11474, 10, -4 }, { 9482, 10, -4 }, { -6511, 10, -4 }, { -9743, 10, -4 }, { 1229, 10, -3 }, { 16606, 10, -4 }, { -10646, 10, -4 }, { -3756, 10, -4 }, { -17189, 10, -4 }, { 926, 10, -3 }, { -29014, 10, -4 }, { 11074, 10, -4 }, { 21772, 10, -4 }, { 21228, 10, -4 }, { 14893, 10, -4 }, { 8167, 10, -4 }, { -1306, 10, -3 }, { 3162, 10, -4 }, { -6878, 10, -4 }, { -26266, 10, -4 }, { -26548, 10, -4 }, { 26728, 10, -4 }, { 13803, 10, -4 }, { 1328, 10, -4 }, { 871, 10, -3 }, { 19105, 10, -4 }, { -1722, 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 "04400CB500000002" }, { 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 { 1141505, 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 { 86459, 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 { "10863032 1 18338793408072754472", "11421498 54 17971507128013772357", "11578080 2 17968934176120531956", "11595378 159 18342182184798450561", "11640471 11 12535056452676355581", "12166972 35 8070035440859927233", "12363563 72 15502091955720758357", "12422481 6 17346311550007682158", "12553582 1 18270679882819157137", "12633257 1 18202004378026814825", "12930653 34 18408597050412867340", "13140716 1 17980200013061196673", "13224815 77 18260831492522871625", "13583140 156 18339912753828225177", "13726171 33 17700167372363673776", "13782708 43 16154815849215038138", "14223421 5 18342183224038189581", "14341114 328 18269280217016908344", "14787075 74 18125161782082907204", "14856354 85 18268711800081698982", "14955137 171 17703239536753322712", "17349148 13 17313392265633530944", "17809404 112 16226311660555345315", "17974551 9 17623834743602876746", "1813 80 17095250198396881695", "18981168 100 14764051389773097814", "20775530 9 17607526826059010315", "21033648 29 15339123454843787907", "21421861 104 18337684043900466435", "21756936 100 18058436777138989912", "23559900 14 18118124675610241276", "25222932 49 18198064883836575099", "35225 105 18049702307511193506", "3797600 57 18131070471760861512", "392239 28 18339358698820061498", "463206 1 17826517953286268347", "469060 322 18193257792697254929", "6287921 2 18334297526554732906", "7097593 13 18339358552717255137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62132, 10, -2 }, { 861, 10, -2 }, { 358, 10, -2 }, { 224, 10, -2 }, { 191, 10, -2 }, { 179, 10, -2 }, { -99, 10, -2 }, { 11, 10, -2 }, { 445, 10, -2 }, { -83, 10, -2 }, { 85, 10, -2 }, { -2, 10, -1 }, { 4, 10, -2 }, { -58, 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 { 1372001, 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 { 3282, 10, -1 } } } } }, 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, 8, 5, 6, 4, 3, 9, 7, 1 } } } } }, 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 { "40", "1 -0.68", "10 -0.81", "12 0.14", "13 0.28", "14 0.48", "15 0.33", "16 0.42", "17 -0.12", "18 0.49", "19 -0.06", "2 -0.68", "20 -0.14", "21 0.49", "22 0.05", "23 0.03", "25 0.03", "26 -0.15", "27 0.27", "28 0.27", "29 0.08", "3 -0.68", "30 0.49", "31 -0.15", "32 -0.15", "33 0.06", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "58 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 26, 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 { "17", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 11 12 13 14 17 18 rings", "6 11 14 15 19 21 23 rings", "6 12 16 17 20 22 25 rings", "6 20 25 26 29 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }