PC-Compounds ::= { { id { id cid 51346989 }, 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 }, element { s, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 34, 34, 34 }, aid2 { 2, 4, 5, 11, 29, 32, 34, 7, 12, 13, 23, 24, 9, 23, 24, 33, 53, 54, 14, 35, 36, 16, 17, 21, 22, 16, 18, 19, 37, 20, 38, 27, 28, 20, 33, 39, 25, 40, 26, 41, 42, 43, 29, 44, 29, 45, 30, 46, 31, 47, 32, 48, 32, 49, 50, 51, 52 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, triple, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -51203, 10, -4 }, { -49757, 10, -4 }, { 56545, 10, -4 }, { -42273, 10, -4 }, { -50529, 10, -4 }, { -692, 10, -3 }, { -16898, 10, -4 }, { -33288, 10, -4 }, { -29615, 10, -4 }, { 57465, 10, -4 }, { -67268, 10, -4 }, { -10584, 10, -4 }, { 6463, 10, -4 }, { -20998, 10, -4 }, { 2729, 10, -3 }, { 14055, 10, -4 }, { 12108, 10, -4 }, { 34866, 10, -4 }, { 32933, 10, -4 }, { 25342, 10, -4 }, { -33315, 10, -4 }, { -18344, 10, -4 }, { -25555, 10, -4 }, { -19782, 10, -4 }, { -42979, 10, -4 }, { -28008, 10, -4 }, { 34817, 10, -4 }, { 42198, 10, -4 }, { -40325, 10, -4 }, { 42103, 10, -4 }, { 49481, 10, -4 }, { 49436, 10, -4 }, { 46487, 10, -4 }, { 56055, 10, -4 }, { -14565, 10, -4 }, { -2203, 10, -4 }, { 9998, 10, -4 }, { 6473, 10, -4 }, { 29587, 10, -4 }, { -35535, 10, -4 }, { -8898, 10, -4 }, { -25783, 10, -4 }, { -14581, 10, -4 }, { -52558, 10, -4 }, { -25488, 10, -4 }, { 29148, 10, -4 }, { 42343, 10, -4 }, { 41627, 10, -4 }, { 55174, 10, -4 }, { 45904, 10, -4 }, { 60387, 10, -4 }, { 62265, 10, -4 }, { -7146, 10, -3 }, { -69448, 10, -4 } }, y { { -32148, 10, -4 }, { -25521, 10, -4 }, { -38521, 10, -4 }, { -43564, 10, -4 }, { -21473, 10, -4 }, { 20956, 10, -4 }, { 30192, 10, -4 }, { 39364, 10, -4 }, { 47966, 10, -4 }, { 19236, 10, -4 }, { -38179, 10, -4 }, { 13009, 10, -4 }, { 20457, 10, -4 }, { 2761, 10, -4 }, { 8436, 10, -4 }, { 8932, 10, -4 }, { 3149, 10, -3 }, { -3733, 10, -4 }, { 19468, 10, -4 }, { 30995, 10, -4 }, { 2777, 10, -4 }, { -6763, 10, -4 }, { 28774, 10, -4 }, { 42292, 10, -4 }, { -6726, 10, -4 }, { -16268, 10, -4 }, { -13885, 10, -4 }, { -5274, 10, -4 }, { -16249, 10, -4 }, { -25575, 10, -4 }, { -16965, 10, -4 }, { -27114, 10, -4 }, { 1934, 10, -3 }, { -48489, 10, -4 }, { 19849, 10, -4 }, { 8126, 10, -4 }, { 77, 10, -4 }, { 40618, 10, -4 }, { 39688, 10, -4 }, { 10135, 10, -4 }, { -7042, 10, -4 }, { 20122, 10, -4 }, { 46356, 10, -4 }, { -6661, 10, -4 }, { -23604, 10, -4 }, { -12834, 10, -4 }, { 2541, 10, -4 }, { -33051, 10, -4 }, { -18109, 10, -4 }, { -52378, 10, -4 }, { -44861, 10, -4 }, { -56858, 10, -4 }, { -39996, 10, -4 }, { -45545, 10, -4 } }, z { { -10964, 10, -4 }, { 3969, 10, -4 }, { 7538, 10, -4 }, { -11779, 10, -4 }, { -2078, 10, -3 }, { 5484, 10, -4 }, { 127, 10, -3 }, { -9953, 10, -4 }, { 203, 10, -4 }, { -16105, 10, -4 }, { -11037, 10, -4 }, { 17321, 10, -4 }, { 1064, 10, -4 }, { 13773, 10, -4 }, { -1289, 10, -4 }, { 3091, 10, -4 }, { -5342, 10, -4 }, { 996, 10, -4 }, { -7696, 10, -4 }, { -972, 10, -3 }, { 20322, 10, -4 }, { 3932, 10, -4 }, { -9146, 10, -4 }, { 6817, 10, -4 }, { 17028, 10, -4 }, { 639, 10, -4 }, { -857, 10, -3 }, { 12764, 10, -4 }, { 7187, 10, -4 }, { -6373, 10, -4 }, { 14962, 10, -4 }, { 5393, 10, -4 }, { -12342, 10, -4 }, { -2661, 10, -4 }, { 2495, 10, -3 }, { 22417, 10, -4 }, { 7876, 10, -4 }, { -7043, 10, -4 }, { -1469, 10, -3 }, { 28005, 10, -4 }, { -1374, 10, -4 }, { -15618, 10, -4 }, { 15373, 10, -4 }, { 22156, 10, -4 }, { -6947, 10, -4 }, { -17792, 10, -4 }, { 20325, 10, -4 }, { -14216, 10, -4 }, { 24146, 10, -4 }, { -4003, 10, -4 }, { -12044, 10, -4 }, { 7, 10, -2 }, { -20247, 10, -4 }, { -4205, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030F7E2D00000002" }, { 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 { 1070934, 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 { 58342, 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 { "10622 236 18413388739377789579", "10940486 97 18046642113991698084", "11069576 57 18263647419417161158", "11135926 11 18044389442114619168", "11377469 6 17627814216214038803", "11513181 2 18339656559514179526", "12422481 6 18049758168510026113", "12643181 29 17831020127116274170", "12788726 201 18261113018818215865", "12977781 61 17984667161217165849", "131258 38 16625166324171050279", "13140716 1 18189623735528309512", "13690498 29 18192458323358362244", "13692114 37 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65019, 10, -2 }, { 146, 10, -1 }, { 715, 10, -2 }, { 162, 10, -2 }, { 168, 10, -2 }, { 77, 10, -2 }, { -17, 10, -2 }, { 1859, 10, -2 }, { 277, 10, -2 }, { -288, 10, -2 }, { 244, 10, -2 }, { -98, 10, -2 }, { 32, 10, -2 }, { -372, 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 { 1404434, 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 { 3587, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 38, 93, 102, 52, 41, 63, 74, 86, 42, 101, 88, 10, 55, 72, 16, 49, 20, 34, 97, 87, 65, 105, 95, 64, 6, 89, 28, 78, 68, 61, 25, 70, 99, 21, 43, 69, 54, 35, 58, 79, 103, 76, 98, 62, 100, 77, 53, 30, 33, 92, 31, 14, 90, 80, 71, 73, 19, 29, 84, 81, 26, 37, 11, 67, 107, 85, 60, 8, 40, 75, 22, 50, 24, 104, 3, 91, 57, 46, 51, 23, 36, 94, 106, 39, 9, 96, 15, 13, 45, 7, 47, 56, 66, 83, 12, 27, 44, 1, 5, 59, 4, 82, 48, 32, 18, 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 { "47", "1 1.62", "10 -0.56", "11 -0.98", "12 0.51", "13 0.1", "14 -0.14", "16 -0.15", "17 -0.15", "19 0.07", "2 -0.27", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.04", "24 0.04", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.48", "34 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "53 0.42", "54 0.42", "6 -0.63", "7 0.46", "8 -0.34", "9 -0.34" } }, { 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 { 8, 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 10 acceptor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 7 8 23 cation", "3 7 9 24 cation", "5 7 8 9 23 24 rings", "6 13 15 16 17 19 20 rings", "6 14 21 22 25 26 29 rings", "6 18 27 28 30 31 32 rings" } } }, count { heavy-atom 34, 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 } } }