PC-Compounds ::= { { id { id cid 60535798 }, 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 }, element { br, s, s, o, o, o, o, o, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 23, 4, 5, 9, 18, 18, 23, 17, 11, 11, 15, 16, 17, 19, 38, 28, 13, 14, 17, 29, 15, 30, 31, 16, 32, 33, 34, 35, 36, 37, 20, 21, 39, 40, 22, 41, 24, 25, 23, 42, 26, 43, 27, 44, 28, 45, 28, 46 }, order { single, double, double, single, single, single, single, double, single, double, 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, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -14139, 10, -4 }, { 35789, 10, -4 }, { 918, 10, -3 }, { 49039, 10, -4 }, { 32399, 10, -4 }, { 8331, 10, -4 }, { -50257, 10, -4 }, { -46657, 10, -4 }, { 31662, 10, -4 }, { -3124, 10, -4 }, { -45361, 10, -4 }, { 20393, 10, -4 }, { 32664, 10, -4 }, { 18178, 10, -4 }, { 33053, 10, -4 }, { 18782, 10, -4 }, { 8072, 10, -4 }, { 2417, 10, -3 }, { -16288, 10, -4 }, { 246, 10, -2 }, { -23927, 10, -4 }, { 1246, 10, -3 }, { 3215, 10, -4 }, { -29457, 10, -4 }, { -25496, 10, -4 }, { -36557, 10, -4 }, { -32597, 10, -4 }, { -38127, 10, -4 }, { 22001, 10, -4 }, { 33345, 10, -4 }, { 41623, 10, -4 }, { 26189, 10, -4 }, { 8825, 10, -4 }, { 25062, 10, -4 }, { 42646, 10, -4 }, { 17987, 10, -4 }, { 10287, 10, -4 }, { -2182, 10, -4 }, { -21666, 10, -4 }, { -15312, 10, -4 }, { 33193, 10, -4 }, { 10696, 10, -4 }, { -2829, 10, -3 }, { -21221, 10, -4 }, { -40723, 10, -4 }, { -33623, 10, -4 } }, y { { 38612, 10, -4 }, { 13223, 10, -4 }, { 2487, 10, -3 }, { 15501, 10, -4 }, { 17169, 10, -4 }, { -22761, 10, -4 }, { 15068, 10, -4 }, { 2308, 10, -3 }, { -3274, 10, -4 }, { -3335, 10, -3 }, { 14047, 10, -4 }, { -29346, 10, -4 }, { -23676, 10, -4 }, { -22719, 10, -4 }, { -8409, 10, -4 }, { -7481, 10, -4 }, { -28095, 10, -4 }, { 20753, 10, -4 }, { -33189, 10, -4 }, { 24099, 10, -4 }, { -20771, 10, -4 }, { 30124, 10, -4 }, { 31151, 10, -4 }, { -19406, 10, -4 }, { -10595, 10, -4 }, { -787, 10, -3 }, { 942, 10, -4 }, { 2304, 10, -4 }, { -40103, 10, -4 }, { -27426, 10, -4 }, { -27313, 10, -4 }, { -26126, 10, -4 }, { -2569, 10, -3 }, { -4478, 10, -4 }, { -5231, 10, -4 }, { -3565, 10, -4 }, { -3848, 10, -4 }, { -38155, 10, -4 }, { -42052, 10, -4 }, { -34183, 10, -4 }, { 22319, 10, -4 }, { 33496, 10, -4 }, { -2727, 10, -3 }, { -11517, 10, -4 }, { -7153, 10, -4 }, { 8657, 10, -4 } }, z { { -10674, 10, -4 }, { 984, 10, -3 }, { 6069, 10, -4 }, { 4498, 10, -4 }, { 23339, 10, -4 }, { -18561, 10, -4 }, { 17871, 10, -4 }, { -2247, 10, -4 }, { 7678, 10, -4 }, { -1282, 10, -4 }, { 6363, 10, -4 }, { 979, 10, -4 }, { -6186, 10, -4 }, { 14587, 10, -4 }, { -6248, 10, -4 }, { 13895, 10, -4 }, { -7501, 10, -4 }, { -1109, 10, -4 }, { -7244, 10, -4 }, { -14464, 10, -4 }, { -3661, 10, -4 }, { -18864, 10, -4 }, { -8703, 10, -4 }, { 9073, 10, -4 }, { -13072, 10, -4 }, { 12394, 10, -4 }, { -9751, 10, -4 }, { 2982, 10, -4 }, { 2512, 10, -4 }, { -16468, 10, -4 }, { -975, 10, -4 }, { 21294, 10, -4 }, { 19426, 10, -4 }, { -12593, 10, -4 }, { -10468, 10, -4 }, { 24083, 10, -4 }, { 8046, 10, -4 }, { 7609, 10, -4 }, { -369, 10, -3 }, { -18118, 10, -4 }, { -20798, 10, -4 }, { -29002, 10, -4 }, { 16485, 10, -4 }, { -23021, 10, -4 }, { 22408, 10, -4 }, { -17338, 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 "039BB3F600000001" }, { 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 { 516135, 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 { 55922, 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 { "10708813 3 18339077206542051503", "11513181 2 17917991650679561870", "12100795 323 18338222787334187805", "12156800 1 15309100319005192417", "12422481 6 18268403838342296210", "12539773 59 17774717679699344727", "12633257 1 17749379416577342539", "12978246 48 18192995048167477889", "13122387 1 18192984920576662645", "13402501 40 18122060897352178469", "13965767 371 18268689702337733250", "14725015 67 17684638840968828937", "15003188 8 18338780295511161233", "151778 21 18337972171950485649", "15475509 84 17394727276820586450", "17093844 170 18337388240944952620", "17859628 37 18411418375748621671", "17921350 177 17750775706182115805", "20764821 26 18120634869320216077", "21864079 5 18342736321300386043", "22749437 52 18124866017591766566", "35225 105 17256508735091007870", "445580 8 18335419101270960392", "5081480 168 17486248597449529054", "5895379 119 17907862052507076236", "6287921 2 18267593591881476206", "7064713 232 18270388507768808144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54558, 10, -2 }, { 852, 10, -2 }, { 55, 10, -1 }, { 174, 10, -2 }, { 522, 10, -2 }, { 86, 10, -2 }, { -24, 10, -2 }, { 27, 10, -1 }, { -312, 10, -2 }, { -37, 10, -2 }, { 189, 10, -2 }, { -3, 10, -1 }, { 39, 10, -2 }, { -23, 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 { 1116033, 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 { 3186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 33, 73, 64, 39, 75, 86, 71, 84, 8, 87, 68, 36, 53, 83, 63, 13, 23, 85, 55, 32, 65, 80, 46, 59, 49, 48, 69, 28, 52, 76, 29, 74, 67, 78, 17, 5, 42, 10, 89, 43, 21, 61, 38, 12, 50, 60, 4, 70, 72, 31, 47, 15, 37, 2, 11, 77, 79, 26, 16, 88, 90, 82, 40, 35, 9, 81, 58, 41, 24, 22, 30, 56, 25, 18, 66, 57, 45, 34, 27, 51, 62, 54, 19, 44, 7, 6, 20, 3 } } } } }, 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 { "33", "1 -0.06", "10 -0.73", "11 0.91", "12 0.06", "15 0.36", "16 0.36", "17 0.57", "18 -0.02", "19 0.44", "2 1.5", "20 -0.15", "21 -0.14", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.13", "3 -0.08", "38 0.37", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.85" } }, { 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 { 82, 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 { "11", "1 1 hydrophobe", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "5 3 18 20 22 23 rings", "6 21 24 25 26 27 28 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 28, 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 2 } } }