PC-Compounds ::= { { id { id cid 5280720 }, 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 }, element { o, o, o, o, 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, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 3, 14, 22, 53, 54, 22, 6, 7, 23, 24, 8, 25, 26, 10, 27, 28, 13, 29, 30, 11, 12, 31, 32, 16, 33, 34, 14, 35, 36, 15, 37, 38, 17, 39, 40, 18, 41, 19, 42, 43, 22, 44, 45, 20, 46, 21, 47, 48, 49, 50, 21, 51, 52 }, order { single, single, single, single, single, 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, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 11, bottom 18, below 41, parity clockwise, type tetrahedral }, planar { left 17, ltop 13, lbottom 46, right 20, rtop 21, rbottom 51, parity same, type planar }, planar { left 18, ltop 14, lbottom 47, right 21, rtop 52, rbottom 20, 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 }, conformers { { x { { 57029, 10, -4 }, { -81041, 10, -4 }, { 55763, 10, -4 }, { -70598, 10, -4 }, { -25171, 10, -4 }, { -14048, 10, -4 }, { -36839, 10, -4 }, { -2234, 10, -4 }, { 35543, 10, -4 }, { -47812, 10, -4 }, { 47383, 10, -4 }, { 22305, 10, -4 }, { 8742, 10, -4 }, { 45463, 10, -4 }, { 10623, 10, -4 }, { -59617, 10, -4 }, { 2019, 10, -3 }, { 43541, 10, -4 }, { -2272, 10, -4 }, { 30985, 10, -4 }, { 32743, 10, -4 }, { -70679, 10, -4 }, { -28753, 10, -4 }, { -21162, 10, -4 }, { -106, 10, -2 }, { -18006, 10, -4 }, { -40975, 10, -4 }, { -33222, 10, -4 }, { 1783, 10, -4 }, { -5726, 10, -4 }, { 34442, 10, -4 }, { 37829, 10, -4 }, { -43732, 10, -4 }, { -51271, 10, -4 }, { 56608, 10, -4 }, { 48857, 10, -4 }, { 23573, 10, -4 }, { 19623, 10, -4 }, { 4637, 10, -4 }, { 11889, 10, -4 }, { 36875, 10, -4 }, { 12874, 10, -4 }, { 9227, 10, -4 }, { -56289, 10, -4 }, { -63712, 10, -4 }, { 19501, 10, -4 }, { 51546, 10, -4 }, { -1287, 10, -4 }, { -10498, 10, -4 }, { -4964, 10, -4 }, { 38797, 10, -4 }, { 24971, 10, -4 }, { -88401, 10, -4 }, { 62414, 10, -4 } }, y { { -4575, 10, -4 }, { -10249, 10, -4 }, { -14149, 10, -4 }, { -12756, 10, -4 }, { 12463, 10, -4 }, { 20371, 10, -4 }, { 9795, 10, -4 }, { 22753, 10, -4 }, { -2108, 10, -3 }, { 1604, 10, -4 }, { -18876, 10, -4 }, { -23633, 10, -4 }, { 30949, 10, -4 }, { -6601, 10, -4 }, { -26548, 10, -4 }, { -781, 10, -4 }, { 33557, 10, -4 }, { 5811, 10, -4 }, { -28903, 10, -4 }, { 25651, 10, -4 }, { 13723, 10, -4 }, { -8525, 10, -4 }, { 18015, 10, -4 }, { 2923, 10, -4 }, { 14908, 10, -4 }, { 29995, 10, -4 }, { 19339, 10, -4 }, { 4419, 10, -4 }, { 13083, 10, -4 }, { 27987, 10, -4 }, { -12648, 10, -4 }, { -29808, 10, -4 }, { -8021, 10, -4 }, { 6842, 10, -4 }, { -17808, 10, -4 }, { -27821, 10, -4 }, { -32075, 10, -4 }, { -1494, 10, -3 }, { 40696, 10, -4 }, { 26295, 10, -4 }, { -8039, 10, -4 }, { -35385, 10, -4 }, { -18129, 10, -4 }, { -6451, 10, -4 }, { 8831, 10, -4 }, { 42278, 10, -4 }, { 839, 10, -3 }, { -37442, 10, -4 }, { -3098, 10, -3 }, { -20097, 10, -4 }, { 28246, 10, -4 }, { 10798, 10, -4 }, { -15273, 10, -4 }, { -20383, 10, -4 } }, z { { -14329, 10, -4 }, { -10934, 10, -4 }, { -25173, 10, -4 }, { 9131, 10, -4 }, { 307, 10, -3 }, { -3837, 10, -4 }, { -6455, 10, -4 }, { 5591, 10, -4 }, { 12266, 10, -4 }, { 351, 10, -4 }, { 2769, 10, -4 }, { 4984, 10, -4 }, { -1222, 10, -4 }, { -6249, 10, -4 }, { 14413, 10, -4 }, { -9049, 10, -4 }, { 8141, 10, -4 }, { 2012, 10, -4 }, { 6693, 10, -4 }, { 9063, 10, -4 }, { 1095, 10, -4 }, { -233, 10, -3 }, { 11824, 10, -4 }, { 671, 10, -3 }, { -12702, 10, -4 }, { -7298, 10, -4 }, { -9932, 10, -4 }, { -15305, 10, -4 }, { 8874, 10, -4 }, { 14583, 10, -4 }, { 19178, 10, -4 }, { 18514, 10, -4 }, { 3683, 10, -4 }, { 9351, 10, -4 }, { 8626, 10, -4 }, { -3407, 10, -4 }, { -1908, 10, -4 }, { -1111, 10, -4 }, { -4177, 10, -4 }, { -10616, 10, -4 }, { -12918, 10, -4 }, { 20491, 10, -4 }, { 21293, 10, -4 }, { -17814, 10, -4 }, { -12352, 10, -4 }, { 1459, 10, -3 }, { 8921, 10, -4 }, { -85, 10, -4 }, { 13607, 10, -4 }, { 771, 10, -4 }, { 16156, 10, -4 }, { -5877, 10, -4 }, { -6833, 10, -4 }, { -21787, 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 "005093D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 85383, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25429, 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 { "10316853 100 18333728052429515995", "114674 6 18338226150647210336", "13383661 66 17773327738151700270", "13533116 47 18130223869383063481", "13955234 65 18128527365511685992", "14931854 50 18262808367591291350", "15003188 105 18189611653721651578", "15110567 62 18335697234994827419", "15721738 202 17988928859970323323", "404807 78 17459486604699114563", "437795 51 18334011735568139911", "484989 97 18261122914538962346", "5309563 4 18338513049713980161", "59755656 215 18114454635336645433", "60111433 81 12810543776588252572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42927, 10, -2 }, { 1807, 10, -2 }, { 42, 10, -1 }, { 134, 10, -2 }, { 3663, 10, -2 }, { 1, 10, 0 }, { 59, 10, -2 }, { -99, 10, -1 }, { 675, 10, -2 }, { -384, 10, -2 }, { -156, 10, -2 }, { -161, 10, -2 }, { -62, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 803414, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 267, 10, 0 } } } } }, 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 { 1, 66, 15, 57, 73, 80, 27, 36, 92, 28, 38, 21, 8, 19, 52, 77, 74, 85, 60, 14, 25, 23, 91, 46, 84, 26, 69, 51, 53, 54, 9, 39, 62, 48, 41, 63, 55, 34, 61, 16, 68, 72, 13, 87, 2, 30, 29, 81, 33, 17, 71, 50, 79, 45, 59, 89, 43, 93, 12, 75, 44, 22, 5, 4, 35, 10, 37, 83, 11, 90, 70, 32, 47, 20, 78, 24, 86, 64, 65, 6, 7, 58, 67, 82, 40, 31, 42, 18, 49, 3, 76, 88, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.28", "13 0.14", "14 0.42", "16 0.06", "17 -0.29", "18 -0.29", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.66", "3 -0.4", "4 -0.57", "46 0.15", "47 0.15", "51 0.15", "52 0.15", "53 0.5", "54 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15, 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 { "5", "1 19 hydrophobe", "1 2 acceptor", "1 4 acceptor", "3 2 4 22 anion", "4 9 11 12 15 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }