PC-Compounds ::= { { id { id cid 11454753 }, 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 }, element { o, o, o, o, o, o, 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, 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, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 8, 9, 17, 24, 20, 58, 23, 24, 26, 20, 26, 57, 10, 13, 37, 11, 14, 38, 12, 39, 40, 12, 41, 42, 18, 19, 43, 44, 15, 45, 16, 21, 17, 46, 47, 20, 48, 49, 50, 22, 51, 52, 53, 54, 55, 23, 56, 25, 28, 27, 59, 60, 31, 29, 32, 30, 61, 30, 62, 63, 33, 64, 65, 66, 67, 34, 68, 35, 69, 36, 70, 71, 72, 73 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 13, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 20, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 17, bottom 7, below 52, parity counterclockwise, type tetrahedral }, planar { left 14, ltop 9, lbottom 45, right 15, rtop 16, rbottom 21, parity same, type planar }, planar { left 19, ltop 13, lbottom 51, right 22, rtop 56, rbottom 23, parity opposite, type planar }, planar { left 27, ltop 25, lbottom 32, right 29, rtop 30, rbottom 62, parity same, type planar }, planar { left 28, ltop 24, lbottom 61, right 30, rtop 63, rbottom 29, parity opposite, type planar }, planar { left 31, ltop 26, lbottom 64, right 33, rtop 34, rbottom 68, parity same, type planar }, planar { left 34, ltop 33, lbottom 69, right 35, rtop 70, rbottom 36, parity opposite, type planar } }, 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 }, conformers { { x { { -31122, 10, -4 }, { 17386, 10, -4 }, { 37854, 10, -4 }, { -41193, 10, -4 }, { 4594, 10, -4 }, { 61113, 10, -4 }, { 43657, 10, -4 }, { -44891, 10, -4 }, { -27889, 10, -4 }, { -5415, 10, -3 }, { -36243, 10, -4 }, { -5087, 10, -3 }, { -47189, 10, -4 }, { -13193, 10, -4 }, { -3295, 10, -4 }, { 10865, 10, -4 }, { 20109, 10, -4 }, { -60051, 10, -4 }, { -44933, 10, -4 }, { 34708, 10, -4 }, { -5127, 10, -4 }, { -35527, 10, -4 }, { -33508, 10, -4 }, { 9593, 10, -4 }, { -21333, 10, -4 }, { 56193, 10, -4 }, { -11951, 10, -4 }, { 7998, 10, -4 }, { -2831, 10, -4 }, { -472, 10, -4 }, { 6333, 10, -3 }, { -13301, 10, -4 }, { 61964, 10, -4 }, { 53697, 10, -4 }, { 52255, 10, -4 }, { 43752, 10, -4 }, { -46698, 10, -4 }, { -30266, 10, -4 }, { -5256, 10, -3 }, { -64638, 10, -4 }, { -34052, 10, -4 }, { -33731, 10, -4 }, { -40572, 10, -4 }, { -57472, 10, -4 }, { -10502, 10, -4 }, { 14765, 10, -4 }, { 10592, 10, -4 }, { 18729, 10, -4 }, { -70498, 10, -4 }, { -57317, 10, -4 }, { -51471, 10, -4 }, { 36474, 10, -4 }, { 2397, 10, -4 }, { -4021, 10, -4 }, { -14853, 10, -4 }, { -28948, 10, -4 }, { 4073, 10, -3 }, { 37815, 10, -4 }, { -16316, 10, -4 }, { -24794, 10, -4 }, { 13624, 10, -4 }, { 338, 10, -3 }, { -596, 10, -3 }, { 69508, 10, -4 }, { -11262, 10, -4 }, { -23438, 10, -4 }, { -6346, 10, -4 }, { 67233, 10, -4 }, { 48365, 10, -4 }, { 57429, 10, -4 }, { 49877, 10, -4 }, { 38856, 10, -4 }, { 35975, 10, -4 } }, y { { 12525, 10, -4 }, { 8064, 10, -4 }, { 37425, 10, -4 }, { -38385, 10, -4 }, { 2018, 10, -4 }, { 16261, 10, -4 }, { 15023, 10, -4 }, { 12072, 10, -4 }, { 25083, 10, -4 }, { 13021, 10, -4 }, { 26957, 10, -4 }, { 25559, 10, -4 }, { -55, 10, -3 }, { 25049, 10, -4 }, { 31531, 10, -4 }, { 31369, 10, -4 }, { 21287, 10, -4 }, { 34728, 10, -4 }, { -13528, 10, -4 }, { 24232, 10, -4 }, { 39607, 10, -4 }, { -22353, 10, -4 }, { -34968, 10, -4 }, { -254, 10, -4 }, { -43269, 10, -4 }, { 11834, 10, -4 }, { -43975, 10, -4 }, { -12767, 10, -4 }, { -34544, 10, -4 }, { -22182, 10, -4 }, { 217, 10, -3 }, { -56323, 10, -4 }, { -11015, 10, -4 }, { -16519, 10, -4 }, { -2969, 10, -3 }, { -35492, 10, -4 }, { 20669, 10, -4 }, { 3317, 10, -3 }, { 4546, 10, -4 }, { 12841, 10, -4 }, { 36678, 10, -4 }, { 19214, 10, -4 }, { -63, 10, -4 }, { -516, 10, -4 }, { 19269, 10, -4 }, { 41587, 10, -4 }, { 29129, 10, -4 }, { 21645, 10, -4 }, { 33447, 10, -4 }, { 43707, 10, -4 }, { -15638, 10, -4 }, { 23531, 10, -4 }, { 36852, 10, -4 }, { 50275, 10, -4 }, { 38098, 10, -4 }, { -20418, 10, -4 }, { 11216, 10, -4 }, { 37424, 10, -4 }, { -39206, 10, -4 }, { -53248, 10, -4 }, { -13913, 10, -4 }, { -36073, 10, -4 }, { -20571, 10, -4 }, { 6181, 10, -4 }, { -65275, 10, -4 }, { -57082, 10, -4 }, { -56333, 10, -4 }, { -17904, 10, -4 }, { -9746, 10, -4 }, { -36804, 10, -4 }, { -41654, 10, -4 }, { -27782, 10, -4 }, { -41828, 10, -4 } }, z { { -3721, 10, -4 }, { 3016, 10, -4 }, { -3016, 10, -4 }, { 3924, 10, -4 }, { -15268, 10, -4 }, { 973, 10, -3 }, { -5546, 10, -4 }, { -79, 10, -2 }, { 2481, 10, -4 }, { 4311, 10, -4 }, { 15266, 10, -4 }, { 11973, 10, -4 }, { -16371, 10, -4 }, { 5806, 10, -4 }, { -654, 10, -4 }, { 484, 10, -3 }, { -2158, 10, -4 }, { 15313, 10, -4 }, { -9101, 10, -4 }, { 1158, 10, -4 }, { -13214, 10, -4 }, { -12714, 10, -4 }, { -5042, 10, -4 }, { -437, 10, -3 }, { -8742, 10, -4 }, { -599, 10, -4 }, { 3055, 10, -4 }, { 337, 10, -3 }, { 6175, 10, -4 }, { -992, 10, -4 }, { -9399, 10, -4 }, { 11577, 10, -4 }, { -7423, 10, -4 }, { 3093, 10, -4 }, { 5162, 10, -4 }, { 15983, 10, -4 }, { -14511, 10, -4 }, { -452, 10, -3 }, { 11082, 10, -4 }, { 1133, 10, -4 }, { 19846, 10, -4 }, { 22638, 10, -4 }, { -25118, 10, -4 }, { -20187, 10, -4 }, { 14646, 10, -4 }, { 4015, 10, -4 }, { 15592, 10, -4 }, { -13039, 10, -4 }, { 12687, 10, -4 }, { 20751, 10, -4 }, { -687, 10, -4 }, { 11952, 10, -4 }, { -20674, 10, -4 }, { -11019, 10, -4 }, { -17952, 10, -4 }, { -21112, 10, -4 }, { -14504, 10, -4 }, { -12738, 10, -4 }, { -17586, 10, -4 }, { -11684, 10, -4 }, { 1258, 10, -3 }, { 1499, 10, -3 }, { -10205, 10, -4 }, { -17344, 10, -4 }, { 561, 10, -3 }, { 15637, 10, -4 }, { 20036, 10, -4 }, { -13964, 10, -4 }, { 9699, 10, -4 }, { -123, 10, -3 }, { 22635, 10, -4 }, { 22017, 10, -4 }, { 11608, 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 "00AEC92100000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 640703, 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 { 45718, 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 { "10305334 12 18200877267213390957", "10581848 31 17828487199790578302", "10838868 158 17829337135090151050", "1100329 8 18411980221868683971", "12128747 34 18197494237153689758", "12355185 1 18115295671126222610", "14790565 3 18265048029332207486", "15001296 14 18408035222052500464", "15351339 4 18262501701977872530", "16067689 134 18339088068983796164", "16112460 7 18340207393011079875", "17627616 140 18263355906659137863", "19311894 1 18412262874135977823", "20028762 73 18200028413660475014", "21583282 1 17677923238938020700", "21796203 349 17259939241914864875", "4073 2 18270397317127033968", "4435113 14 18059872657582863294", "50677037 204 18408876360968556512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70067, 10, -2 }, { 1487, 10, -2 }, { 784, 10, -2 }, { 133, 10, -2 }, { 1234, 10, -2 }, { 754, 10, -2 }, { -2, 10, -2 }, { -452, 10, -2 }, { -113, 10, -2 }, { -396, 10, -2 }, { -172, 10, -2 }, { -93, 10, -2 }, { 3, 10, -2 }, { -312, 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 { 1420794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4031, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 5, 1, 14, 12, 13, 11, 9, 6, 7, 10, 2, 8, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.14", "11 0.14", "12 -0.28", "13 0.14", "14 -0.29", "15 -0.28", "16 0.14", "17 0.28", "18 -0.3", "19 -0.29", "2 -0.43", "20 0.58", "21 0.14", "22 -0.14", "23 0.49", "24 0.71", "25 0.2", "26 0.62", "27 -0.28", "28 -0.14", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 0.14", "33 -0.15", "34 -0.15", "35 -0.29", "36 0.14", "4 -0.57", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "56 0.15", "57 0.37", "58 0.4", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "8 0.28", "9 0.42" } }, { 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 { 66, 10, -1 } }, { 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 1 acceptor", "1 3 acceptor", "1 3 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 26 } } }