PC-Compounds ::= { { id { id cid 10257526 }, 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 }, element { cl, cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 39, 40, 40, 40 }, aid2 { 27, 31, 20, 35, 20, 6, 15, 19, 12, 9, 38, 10, 38, 10, 68, 12, 14, 15, 13, 16, 41, 42, 17, 43, 44, 20, 18, 45, 46, 21, 22, 23, 47, 48, 27, 28, 25, 49, 26, 50, 51, 52, 53, 25, 26, 29, 54, 55, 32, 31, 56, 30, 33, 36, 38, 34, 34, 57, 37, 58, 59, 40, 60, 61, 39, 62, 39, 63, 64, 65, 66, 67 }, order { single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 37143, 10, -4 }, { 56703, 10, -4 }, { 1325, 10, -3 }, { 18618, 10, -4 }, { 29598, 10, -4 }, { 28992, 10, -4 }, { -29142, 10, -4 }, { -27122, 10, -4 }, { -18646, 10, -4 }, { -1706, 10, -3 }, { 13933, 10, -4 }, { 19768, 10, -4 }, { 17584, 10, -4 }, { 3316, 10, -4 }, { 20377, 10, -4 }, { 16868, 10, -4 }, { -954, 10, -3 }, { 5171, 10, -4 }, { 38155, 10, -4 }, { 17519, 10, -4 }, { -17928, 10, -4 }, { -12984, 10, -4 }, { 418, 10, -3 }, { -33207, 10, -4 }, { -29762, 10, -4 }, { -24817, 10, -4 }, { 42354, 10, -4 }, { 42588, 10, -4 }, { -45485, 10, -4 }, { -45907, 10, -4 }, { 51221, 10, -4 }, { 50986, 10, -4 }, { -57091, 10, -4 }, { 55419, 10, -4 }, { 10083, 10, -4 }, { -57939, 10, -4 }, { -69123, 10, -4 }, { -34148, 10, -4 }, { -69547, 10, -4 }, { 5624, 10, -4 }, { 8391, 10, -4 }, { 25859, 10, -4 }, { 2025, 10, -4 }, { 5713, 10, -4 }, { 15645, 10, -4 }, { 26266, 10, -4 }, { 6178, 10, -4 }, { -4213, 10, -4 }, { -15381, 10, -4 }, { -6929, 10, -4 }, { 2703, 10, -4 }, { -4291, 10, -4 }, { 13267, 10, -4 }, { -36191, 10, -4 }, { -27404, 10, -4 }, { 40181, 10, -4 }, { 54353, 10, -4 }, { -56966, 10, -4 }, { 62142, 10, -4 }, { 2048, 10, -4 }, { 1897, 10, -3 }, { -58499, 10, -4 }, { -78162, 10, -4 }, { -78917, 10, -4 }, { -3151, 10, -4 }, { 13503, 10, -4 }, { 314, 10, -3 }, { -12266, 10, -4 } }, y { { -13464, 10, -4 }, { 37453, 10, -4 }, { 18201, 10, -4 }, { 12668, 10, -4 }, { -5572, 10, -4 }, { -18826, 10, -4 }, { 199, 10, -2 }, { -2609, 10, -4 }, { 14917, 10, -4 }, { 1621, 10, -4 }, { -15506, 10, -4 }, { -25242, 10, -4 }, { -4005, 10, -3 }, { -17044, 10, -4 }, { -3603, 10, -4 }, { -44939, 10, -4 }, { -11799, 10, -4 }, { -3852, 10, -3 }, { 3045, 10, -4 }, { 9382, 10, -4 }, { -20414, 10, -4 }, { 1639, 10, -4 }, { -43643, 10, -4 }, { -2157, 10, -4 }, { -15593, 10, -4 }, { 6458, 10, -4 }, { 535, 10, -4 }, { 1446, 10, -3 }, { 2838, 10, -4 }, { 7964, 10, -4 }, { 23365, 10, -4 }, { 9441, 10, -4 }, { 2441, 10, -4 }, { 20855, 10, -4 }, { 31495, 10, -4 }, { 12693, 10, -4 }, { 717, 10, -3 }, { 8542, 10, -4 }, { 12296, 10, -4 }, { 39604, 10, -4 }, { -42872, 10, -4 }, { -45117, 10, -4 }, { -27483, 10, -4 }, { -11517, 10, -4 }, { -55839, 10, -4 }, { -42839, 10, -4 }, { -2762, 10, -3 }, { -40743, 10, -4 }, { -30908, 10, -4 }, { 8409, 10, -4 }, { -54488, 10, -4 }, { -38972, 10, -4 }, { -41305, 10, -4 }, { -2245, 10, -3 }, { 16937, 10, -4 }, { 16437, 10, -4 }, { 7634, 10, -4 }, { -1518, 10, -4 }, { 27707, 10, -4 }, { 31139, 10, -4 }, { 3608, 10, -3 }, { 16698, 10, -4 }, { 6859, 10, -4 }, { 15969, 10, -4 }, { 35027, 10, -4 }, { 39889, 10, -4 }, { 49848, 10, -4 }, { 20863, 10, -4 } }, z { { 24673, 10, -4 }, { -5617, 10, -4 }, { -8986, 10, -4 }, { -30586, 10, -4 }, { -3719, 10, -4 }, { -1579, 10, -4 }, { 22096, 10, -4 }, { 20651, 10, -4 }, { 28781, 10, -4 }, { 28205, 10, -4 }, { -17049, 10, -4 }, { -9315, 10, -4 }, { -8407, 10, -4 }, { -27158, 10, -4 }, { -13179, 10, -4 }, { 6092, 10, -4 }, { -21074, 10, -4 }, { 13551, 10, -4 }, { 2912, 10, -4 }, { -18665, 10, -4 }, { -14005, 10, -4 }, { -22549, 10, -4 }, { 27831, 10, -4 }, { -9886, 10, -4 }, { -8411, 10, -4 }, { -16955, 10, -4 }, { 15975, 10, -4 }, { -3767, 10, -4 }, { -4094, 10, -4 }, { 8872, 10, -4 }, { 2617, 10, -4 }, { 22359, 10, -4 }, { -1182, 10, -3 }, { 1568, 10, -3 }, { -13269, 10, -4 }, { 14111, 10, -4 }, { -6578, 10, -4 }, { 17164, 10, -4 }, { 6386, 10, -4 }, { -1288, 10, -4 }, { -13657, 10, -4 }, { -13515, 10, -4 }, { -30237, 10, -4 }, { -3632, 10, -3 }, { 6055, 10, -4 }, { 1134, 10, -3 }, { 13889, 10, -4 }, { 8342, 10, -4 }, { -12815, 10, -4 }, { -28459, 10, -4 }, { 2802, 10, -3 }, { 32953, 10, -4 }, { 33469, 10, -4 }, { -2941, 10, -4 }, { -18291, 10, -4 }, { -14157, 10, -4 }, { 32536, 10, -4 }, { -2195, 10, -3 }, { 20779, 10, -4 }, { -20701, 10, -4 }, { -17743, 10, -4 }, { 24208, 10, -4 }, { -12591, 10, -4 }, { 10468, 10, -4 }, { 3401, 10, -4 }, { 6313, 10, -4 }, { -4198, 10, -4 }, { 33963, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009C847600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1162001, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45673, 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 { "10190108 129 18263365807317910366", "12633257 1 18040994085182307071", "13383668 90 8857643344852268176", "14400156 162 17897701216879297034", "14840074 17 18341050804308493436", "15274700 34 17170982494067110963", "17809404 112 18187943767258896291", "19315092 285 17986389988362845642", "20511986 3 17988915653104500517", "20764821 26 14562826408425982675", "23559900 14 16372728088414928327", "35225 105 17834432216096641323", "42767 28 16128662967719285088", "4616759 239 17472667688428522336", "7288768 16 18339922722542115474" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7853, 10, -1 }, { 1334, 10, -2 }, { 488, 10, -2 }, { 314, 10, -2 }, { 112, 10, -1 }, { 378, 10, -2 }, { 86, 10, -2 }, { -1145, 10, -2 }, { 503, 10, -2 }, { -573, 10, -2 }, { 104, 10, -2 }, { 4, 10, -2 }, { 61, 10, -2 }, { -143, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 170018, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 51, 19, 93, 60, 20, 8, 58, 72, 38, 42, 24, 57, 16, 64, 69, 90, 76, 31, 33, 61, 80, 54, 94, 83, 12, 89, 39, 14, 4, 1, 87, 40, 75, 22, 96, 77, 5, 35, 37, 71, 26, 82, 63, 92, 88, 84, 2, 25, 74, 32, 52, 28, 43, 10, 29, 50, 55, 73, 13, 53, 41, 66, 70, 95, 15, 91, 17, 27, 46, 30, 34, 48, 86, 68, 62, 65, 7, 9, 18, 6, 47, 59, 49, 81, 36, 21, 79, 45, 23, 56, 44, 67, 11, 85, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.18", "10 -0.42", "11 -0.18", "12 0.11", "13 0.18", "14 0.32", "15 -0.24", "17 -0.14", "19 -0.02", "2 -0.18", "20 0.81", "21 -0.15", "22 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "3 -0.43", "30 0.05", "31 0.18", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 -0.15", "37 -0.15", "38 0.46", "39 -0.15", "4 -0.57", "49 0.15", "5 0.59", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.71", "62 0.15", "63 0.15", "64 0.15", "68 0.27", "7 -0.71", "8 -0.23", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 23 hydrophobe", "1 4 acceptor", "1 6 acceptor", "3 7 8 38 cation", "5 5 6 11 12 15 rings", "5 7 8 9 10 38 rings", "6 17 21 22 24 25 26 rings", "6 19 27 28 31 32 34 rings", "6 29 30 33 36 37 39 rings" } } }, count { heavy-atom 40, 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 } } }