PC-Compounds ::= { { id { id cid 53347986 }, 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, 62, 63, 64, 65 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 21, 22, 29, 32, 31, 33, 12, 20, 22, 11, 21, 51, 8, 9, 24, 25, 10, 25, 13, 14, 34, 15, 16, 35, 14, 36, 37, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 19, 46, 47, 48, 49, 21, 23, 50, 24, 52, 53, 54, 55, 56, 26, 27, 28, 29, 57, 30, 58, 31, 31, 59, 60, 61, 62, 63, 64, 65 }, order { double, double, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 21, bottom 23, below 50, parity any, 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, 61, 62, 63, 64, 65 }, conformers { { x { { 58301, 10, -4 }, { 117, 10, -2 }, { -72287, 10, -4 }, { -72724, 10, -4 }, { 31668, 10, -4 }, { 37186, 10, -4 }, { -4782, 10, -4 }, { -12717, 10, -4 }, { -10844, 10, -4 }, { -23669, 10, -4 }, { 41321, 10, -4 }, { 39596, 10, -4 }, { 31815, 10, -4 }, { 43271, 10, -4 }, { 38118, 10, -4 }, { 35805, 10, -4 }, { 45993, 10, -4 }, { 43696, 10, -4 }, { 42225, 10, -4 }, { 3919, 10, -3 }, { 46161, 10, -4 }, { 17702, 10, -4 }, { 49258, 10, -4 }, { 10106, 10, -4 }, { -24456, 10, -4 }, { -36855, 10, -4 }, { -48705, 10, -4 }, { -37076, 10, -4 }, { -60777, 10, -4 }, { -49148, 10, -4 }, { -60999, 10, -4 }, { -75993, 10, -4 }, { -7208, 10, -3 }, { 48193, 10, -4 }, { 50212, 10, -4 }, { 21842, 10, -4 }, { 32381, 10, -4 }, { 51551, 10, -4 }, { 40973, 10, -4 }, { 41654, 10, -4 }, { 27707, 10, -4 }, { 2517, 10, -3 }, { 37717, 10, -4 }, { 56731, 10, -4 }, { 44188, 10, -4 }, { 40285, 10, -4 }, { 543, 10, -2 }, { 48534, 10, -4 }, { 31856, 10, -4 }, { 32553, 10, -4 }, { 27288, 10, -4 }, { 57408, 10, -4 }, { 53941, 10, -4 }, { 4432, 10, -3 }, { 11232, 10, -4 }, { 13338, 10, -4 }, { -48777, 10, -4 }, { -2803, 10, -3 }, { -48565, 10, -4 }, { -85395, 10, -4 }, { -77505, 10, -4 }, { -68346, 10, -4 }, { -66113, 10, -4 }, { -68651, 10, -4 }, { -82288, 10, -4 } }, y { { 14514, 10, -4 }, { -14918, 10, -4 }, { -7978, 10, -4 }, { 9959, 10, -4 }, { -6571, 10, -4 }, { 20705, 10, -4 }, { -3361, 10, -4 }, { 2739, 10, -4 }, { -11733, 10, -4 }, { -1123, 10, -3 }, { 32307, 10, -4 }, { -13072, 10, -4 }, { 43603, 10, -4 }, { 45535, 10, -4 }, { -28276, 10, -4 }, { -797, 10, -3 }, { -35396, 10, -4 }, { -15112, 10, -4 }, { -30269, 10, -4 }, { 1294, 10, -4 }, { 12627, 10, -4 }, { -8126, 10, -4 }, { -733, 10, -3 }, { -94, 10, -3 }, { -2504, 10, -4 }, { 67, 10, -3 }, { -524, 10, -3 }, { 9675, 10, -4 }, { -2145, 10, -4 }, { 12771, 10, -4 }, { 6861, 10, -4 }, { -20342, 10, -4 }, { 19255, 10, -4 }, { 2984, 10, -3 }, { -10707, 10, -4 }, { 43079, 10, -4 }, { 48492, 10, -4 }, { 5171, 10, -3 }, { 46302, 10, -4 }, { -3176, 10, -3 }, { -3155, 10, -3 }, { -9284, 10, -4 }, { 2787, 10, -4 }, { -33875, 10, -4 }, { -46191, 10, -4 }, { -11705, 10, -4 }, { -12416, 10, -4 }, { -35086, 10, -4 }, { -33075, 10, -4 }, { 5897, 10, -4 }, { 18425, 10, -4 }, { -11068, 10, -4 }, { -1549, 10, -4 }, { -15972, 10, -4 }, { 9906, 10, -4 }, { -4471, 10, -4 }, { -12282, 10, -4 }, { 14462, 10, -4 }, { 19844, 10, -4 }, { -23675, 10, -4 }, { -19053, 10, -4 }, { -27957, 10, -4 }, { 15365, 10, -4 }, { 29103, 10, -4 }, { 2055, 10, -3 } }, z { { -828, 10, -3 }, { 2939, 10, -4 }, { -6817, 10, -4 }, { 14405, 10, -4 }, { -5387, 10, -4 }, { -953, 10, -4 }, { -16071, 10, -4 }, { -7155, 10, -4 }, { -24603, 10, -4 }, { -21217, 10, -4 }, { 6409, 10, -4 }, { 4767, 10, -4 }, { 9097, 10, -4 }, { -402, 10, -4 }, { 3812, 10, -4 }, { 18695, 10, -4 }, { 14781, 10, -4 }, { 29638, 10, -4 }, { 28652, 10, -4 }, { -1521, 10, -3 }, { -7806, 10, -4 }, { -5437, 10, -4 }, { -22664, 10, -4 }, { -16492, 10, -4 }, { -10772, 10, -4 }, { -433, 10, -3 }, { -8715, 10, -4 }, { 632, 10, -3 }, { -2448, 10, -4 }, { 12585, 10, -4 }, { 8202, 10, -4 }, { -747, 10, -4 }, { 25206, 10, -4 }, { 14444, 10, -4 }, { 3434, 10, -4 }, { 4906, 10, -4 }, { 18745, 10, -4 }, { 2853, 10, -4 }, { -10959, 10, -4 }, { -5971, 10, -4 }, { 4575, 10, -4 }, { 209, 10, -2 }, { 19473, 10, -4 }, { 13127, 10, -4 }, { 14218, 10, -4 }, { 3948, 10, -3 }, { 28837, 10, -4 }, { 36205, 10, -4 }, { 3088, 10, -3 }, { -22566, 10, -4 }, { -997, 10, -4 }, { -16391, 10, -4 }, { -30716, 10, -4 }, { -27241, 10, -4 }, { -15657, 10, -4 }, { -26332, 10, -4 }, { -17005, 10, -4 }, { 9992, 10, -4 }, { 20786, 10, -4 }, { -5225, 10, -4 }, { 10017, 10, -4 }, { -2584, 10, -4 }, { 33526, 10, -4 }, { 21856, 10, -4 }, { 28952, 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 "032E069200000001" }, { 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 { 947172, 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 { 45676, 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 17968097582091770908", "10554248 39 10447931651029730243", "11070050 100 17895470440629760368", "117089 54 16592514822946170826", "12342043 65 16879061949911264234", "12596602 18 18409731764352146299", "13533116 47 18040998410188039059", "13782708 43 17168421541863945411", "14565420 104 18190455155281332896", "14849402 71 18408602591796521908", "15001296 14 18202288042899470977", "15238133 3 17632571626311683298", "1577012 14 18410297982796648855", "17909252 39 15647888202876334872", "21033648 29 16702296824547128007", "21344244 78 18268129999764566704", "21796203 349 18043512947033629338", "21987483 16 18262235655510158755", "22122407 14 18271542952186796193", "23559900 14 17060344011260652150", "3178227 256 18114174273168323816", "3663271 9 18410016533574099779", "376196 1 17768806821654288628", "508180 173 17127906982818678488", "5104073 3 18411144654094858195", "513532 50 13479132376781961936", "57307002 182 18338216263273200778", "5912855 24 18265605670722174367", "86090 222 16878795880750234395", "9962374 69 17895183390401124770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62576, 10, -2 }, { 2039, 10, -2 }, { 416, 10, -2 }, { 254, 10, -2 }, { 3879, 10, -2 }, { 378, 10, -2 }, { -8, 10, -1 }, { 79, 10, -2 }, { -703, 10, -2 }, { -955, 10, -2 }, { -266, 10, -2 }, { -129, 10, -2 }, { -12, 10, -1 }, { -442, 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 { 1311259, 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 { 353, 10, 0 } } } } }, 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, 2, 34, 72, 84, 20, 94, 101, 46, 57, 28, 61, 60, 85, 45, 62, 65, 98, 55, 38, 66, 104, 69, 21, 86, 70, 63, 27, 81, 73, 16, 75, 80, 9, 59, 4, 35, 88, 40, 67, 47, 58, 24, 64, 54, 29, 18, 91, 32, 102, 76, 97, 41, 30, 71, 26, 13, 100, 44, 79, 87, 25, 99, 22, 77, 92, 12, 33, 15, 19, 56, 95, 68, 37, 31, 6, 43, 42, 52, 78, 105, 89, 74, 51, 10, 8, 23, 96, 7, 82, 103, 14, 90, 53, 11, 93, 50, 3, 17, 36, 83, 39, 49, 5, 48 } } } } }, 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", "10 -0.23", "11 0.05", "12 0.3", "13 -0.2", "14 -0.2", "2 -0.57", "20 0.36", "21 0.57", "22 0.57", "24 0.32", "25 0.46", "26 0.05", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "34 0.1", "36 0.1", "37 0.1", "38 0.1", "39 0.1", "4 -0.36", "5 -0.66", "51 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.58", "7 0.58", "8 -0.71", "9 -0.42" } }, { 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 { 128, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 25 cation", "5 7 8 9 10 25 rings", "6 12 15 16 17 18 19 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }