PC-Compounds ::= { { id { id cid 53319175 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 31, 34, 33, 35, 12, 15, 50, 11, 19, 24, 27, 65, 7, 11, 12, 8, 36, 37, 9, 38, 39, 10, 40, 41, 11, 42, 43, 13, 19, 22, 15, 16, 44, 45, 46, 47, 17, 48, 49, 18, 51, 52, 20, 53, 54, 23, 21, 55, 56, 24, 57, 58, 25, 59, 26, 60, 61, 62, 26, 63, 64, 28, 66, 67, 29, 30, 31, 68, 32, 69, 33, 33, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -232, 10, -4 }, { -2553, 10, -4 }, { 13565, 10, -4 }, { 39727, 10, -4 }, { -4635, 10, -3 }, { 3515, 10, -3 }, { 39711, 10, -4 }, { 52606, 10, -4 }, { 62908, 10, -4 }, { 57671, 10, -4 }, { 43624, 10, -4 }, { 22212, 10, -4 }, { 17989, 10, -4 }, { 223, 10, -3 }, { 12449, 10, -4 }, { -11612, 10, -4 }, { -21936, 10, -4 }, { -35709, 10, -4 }, { 27198, 10, -4 }, { -40681, 10, -4 }, { -54602, 10, -4 }, { 4983, 10, -4 }, { 2302, 10, -3 }, { -54976, 10, -4 }, { 1059, 10, -4 }, { 10096, 10, -4 }, { -47253, 10, -4 }, { -35342, 10, -4 }, { -2314, 10, -3 }, { -36505, 10, -4 }, { -12101, 10, -4 }, { -25467, 10, -4 }, { -13264, 10, -4 }, { 106, 10, -4 }, { -4581, 10, -4 }, { 41393, 10, -4 }, { 32069, 10, -4 }, { 56598, 10, -4 }, { 50487, 10, -4 }, { 7231, 10, -3 }, { 65099, 10, -4 }, { 57731, 10, -4 }, { 64394, 10, -4 }, { 5485, 10, -4 }, { 1737, 10, -4 }, { 945, 10, -3 }, { 2213, 10, -3 }, { -14363, 10, -4 }, { -11334, 10, -4 }, { 1203, 10, -3 }, { -22606, 10, -4 }, { -1875, 10, -3 }, { -42794, 10, -4 }, { -34909, 10, -4 }, { -41162, 10, -4 }, { -33939, 10, -4 }, { -58009, 10, -4 }, { -61717, 10, -4 }, { -2361, 10, -4 }, { 29912, 10, -4 }, { -52408, 10, -4 }, { -65345, 10, -4 }, { -9009, 10, -4 }, { 7117, 10, -4 }, { -48804, 10, -4 }, { -56552, 10, -4 }, { -47732, 10, -4 }, { -22862, 10, -4 }, { -45952, 10, -4 }, { -27102, 10, -4 }, { -6243, 10, -4 }, { 10392, 10, -4 }, { -2371, 10, -4 }, { 4964, 10, -4 }, { -1187, 10, -3 }, { -7166, 10, -4 } }, y { { -16592, 10, -4 }, { -41465, 10, -4 }, { 20004, 10, -4 }, { -11798, 10, -4 }, { 3912, 10, -4 }, { 10073, 10, -4 }, { 22433, 10, -4 }, { 20335, 10, -4 }, { 12897, 10, -4 }, { -946, 10, -4 }, { -712, 10, -4 }, { 9343, 10, -4 }, { -1955, 10, -4 }, { 41179, 10, -4 }, { 31145, 10, -4 }, { 34832, 10, -4 }, { 45001, 10, -4 }, { 38571, 10, -4 }, { -12439, 10, -4 }, { 32502, 10, -4 }, { 26331, 10, -4 }, { -2938, 10, -4 }, { -23689, 10, -4 }, { 15041, 10, -4 }, { -14295, 10, -4 }, { -24688, 10, -4 }, { -6893, 10, -4 }, { -16074, 10, -4 }, { -12099, 10, -4 }, { -28553, 10, -4 }, { -206, 10, -2 }, { -37056, 10, -4 }, { -3308, 10, -3 }, { -3691, 10, -4 }, { -54039, 10, -4 }, { 30359, 10, -4 }, { 25934, 10, -4 }, { 30029, 10, -4 }, { 14582, 10, -4 }, { 11903, 10, -4 }, { 18666, 10, -4 }, { -7393, 10, -4 }, { -5475, 10, -4 }, { 45061, 10, -4 }, { 49703, 10, -4 }, { 2764, 10, -3 }, { 36154, 10, -4 }, { 30909, 10, -4 }, { 26377, 10, -4 }, { 223, 10, -2 }, { 53342, 10, -4 }, { 49198, 10, -4 }, { 46147, 10, -4 }, { 30948, 10, -4 }, { 40295, 10, -4 }, { 24739, 10, -4 }, { 22568, 10, -4 }, { 34126, 10, -4 }, { 4967, 10, -4 }, { -3197, 10, -3 }, { 18824, 10, -4 }, { 11492, 10, -4 }, { -15043, 10, -4 }, { -33603, 10, -4 }, { 485, 10, -4 }, { -12522, 10, -4 }, { -2984, 10, -4 }, { -2306, 10, -4 }, { -31756, 10, -4 }, { -46587, 10, -4 }, { -3339, 10, -4 }, { -1941, 10, -4 }, { 4255, 10, -4 }, { -59396, 10, -4 }, { -60191, 10, -4 }, { -52802, 10, -4 } }, z { { -17655, 10, -4 }, { -5471, 10, -4 }, { 711, 10, -4 }, { 6681, 10, -4 }, { 1527, 10, -4 }, { -2546, 10, -4 }, { -9799, 10, -4 }, { -17726, 10, -4 }, { -9309, 10, -4 }, { -5551, 10, -4 }, { -124, 10, -4 }, { 2616, 10, -4 }, { 9728, 10, -4 }, { 457, 10, -3 }, { 9823, 10, -4 }, { 3187, 10, -4 }, { -1711, 10, -4 }, { -3413, 10, -4 }, { 11542, 10, -4 }, { 9725, 10, -4 }, { 8065, 10, -4 }, { 14968, 10, -4 }, { 186, 10, -2 }, { -225, 10, -3 }, { 21991, 10, -4 }, { 23805, 10, -4 }, { -8193, 10, -4 }, { -7493, 10, -4 }, { -12959, 10, -4 }, { -1369, 10, -4 }, { -12301, 10, -4 }, { -713, 10, -4 }, { -6178, 10, -4 }, { -23729, 10, -4 }, { 951, 10, -4 }, { -2405, 10, -4 }, { -16827, 10, -4 }, { -20914, 10, -4 }, { -2683, 10, -3 }, { -14847, 10, -4 }, { -234, 10, -4 }, { -14427, 10, -4 }, { 1827, 10, -4 }, { -5162, 10, -4 }, { 11449, 10, -4 }, { 19767, 10, -4 }, { 10917, 10, -4 }, { 13024, 10, -4 }, { -3781, 10, -4 }, { -9075, 10, -4 }, { 5377, 10, -4 }, { -11327, 10, -4 }, { -6959, 10, -4 }, { -11228, 10, -4 }, { 17426, 10, -4 }, { 13442, 10, -4 }, { 17793, 10, -4 }, { 5075, 10, -4 }, { 13654, 10, -4 }, { 2015, 10, -3 }, { -12198, 10, -4 }, { -2881, 10, -4 }, { 25984, 10, -4 }, { 29245, 10, -4 }, { 10808, 10, -4 }, { -669, 10, -3 }, { -1845, 10, -3 }, { -17623, 10, -4 }, { 2947, 10, -4 }, { 4195, 10, -4 }, { -32649, 10, -4 }, { -27049, 10, -4 }, { -16636, 10, -4 }, { 625, 10, -4 }, { -4434, 10, -4 }, { 11523, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D960700000009" }, { 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 { 1043273, 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 { 6603, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12156800 1 17391684060440907421", "12422481 6 17044533914501508555", "12788726 201 18412818079836024892", "13165053 182 17100624783608066492", "14251757 5 18411983593444684133", "14279260 333 18260546715286419298", "144659 178 17258778114358724743", "14790565 3 18410575050393290764", "15264996 44 17627504935524121895", "15297060 5 18130512933513888033", "15890870 6 18410292476685895413", "15975801 100 17608107376977840900", "17627616 140 18123190100415945437", "19311894 1 18267303329554359759", "19319366 153 18113616746660962232", "19930381 70 16320895310368048931", "20764821 26 17765713521466435485", "23516275 137 17834143869356725105", "404807 14 12068945482981199452", "50677037 204 18336826523389234877", "6287921 2 17181082752900959102", "6608658 132 18271226310349961031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6936, 10, -1 }, { 1129, 10, -2 }, { 687, 10, -2 }, { 18, 10, -1 }, { 364, 10, -2 }, { 52, 10, -2 }, { -21, 10, -2 }, { -754, 10, -2 }, { 296, 10, -2 }, { -64, 10, -1 }, { -55, 10, -2 }, { 88, 10, -2 }, { 85, 10, -2 }, { -271, 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 { 1459584, 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 { 3899, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 205, 160, 133, 153, 200, 95, 53, 216, 159, 203, 39, 49, 43, 113, 22, 140, 81, 88, 109, 108, 171, 224, 198, 186, 6, 180, 98, 70, 110, 75, 124, 212, 193, 223, 162, 170, 10, 142, 16, 68, 166, 85, 73, 207, 175, 190, 40, 2, 137, 208, 187, 28, 165, 4, 117, 211, 146, 51, 42, 152, 210, 74, 123, 47, 184, 129, 114, 201, 1, 221, 176, 149, 34, 35, 82, 191, 213, 45, 214, 61, 204, 77, 177, 222, 135, 148, 24, 132, 84, 119, 209, 121, 183, 30, 89, 161, 155, 13, 37, 21, 225, 104, 58, 23, 63, 194, 182, 101, 188, 173, 44, 62, 218, 219, 174, 97, 107, 141, 46, 215, 185, 12, 192, 27, 79, 90, 57, 52, 26, 17, 92, 158, 128, 199, 111, 220, 59, 151, 163, 11, 136, 125, 106, 134, 94, 154, 83, 55, 206, 179, 80, 60, 139, 56, 72, 147, 93, 157, 156, 96, 38, 86, 15, 196, 31, 69, 164, 150, 217, 103, 65, 99, 168, 18, 102, 115, 127, 76, 67, 144, 7, 118, 178, 181, 197, 202, 41, 100, 50, 91, 20, 71, 131, 3, 167, 143, 54, 36, 48, 112, 8, 145, 195, 122, 120, 66, 105, 5, 19, 138, 78, 33, 64, 130, 116, 189, 14, 32, 126, 169, 87, 172, 25, 29 } } } } }, 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 { "35", "1 -0.36", "10 0.14", "11 0.17", "12 0.1", "15 0.37", "19 0.31", "2 -0.36", "22 -0.15", "23 -0.15", "24 0.27", "25 -0.15", "26 -0.15", "27 0.41", "28 -0.14", "29 -0.15", "3 -0.87", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.62", "5 -0.9", "50 0.4", "59 0.15", "6 -0.14", "60 0.15", "63 0.15", "64 0.15", "65 0.36", "68 0.15", "69 0.15", "7 0.14", "70 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 { 148, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 14 16 17 hydrophobe", "3 18 20 21 hydrophobe", "6 13 19 22 23 25 26 rings", "6 28 29 30 31 32 33 rings", "6 4 6 11 12 13 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 35, 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 6 } } }