PC-Compounds ::= { { id { id cid 5282965 }, 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 }, element { o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 9, 49, 11, 52, 15, 56, 23, 57, 23, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 12, 31, 32, 17, 33, 13, 34, 35, 20, 36, 37, 15, 16, 38, 39, 19, 40, 18, 41, 42, 19, 43, 21, 44, 45, 46, 23, 47, 48, 22, 50, 51, 53, 54, 55 }, order { single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 17, below 33, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 14, bottom 19, below 40, parity any, type tetrahedral }, planar { left 17, ltop 11, lbottom 43, right 19, rtop 46, rbottom 15, 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 }, conformers { { x { { -42776, 10, -4 }, { -43224, 10, -4 }, { -4069, 10, -4 }, { 4894, 10, -3 }, { 4255, 10, -3 }, { -13414, 10, -4 }, { -23453, 10, -4 }, { -2209, 10, -4 }, { -35118, 10, -4 }, { 7709, 10, -4 }, { -3127, 10, -3 }, { 158, 10, -2 }, { 24841, 10, -4 }, { 9154, 10, -4 }, { -4994, 10, -4 }, { 1, 10, 0 }, { -24101, 10, -4 }, { 2739, 10, -4 }, { -12149, 10, -4 }, { 32888, 10, -4 }, { 3928, 10, -4 }, { -3537, 10, -4 }, { 41766, 10, -4 }, { -8865, 10, -4 }, { -18658, 10, -4 }, { -18256, 10, -4 }, { -27509, 10, -4 }, { 3136, 10, -4 }, { -6892, 10, -4 }, { -41772, 10, -4 }, { 14578, 10, -4 }, { 2229, 10, -4 }, { -25539, 10, -4 }, { 22082, 10, -4 }, { 9107, 10, -4 }, { 18777, 10, -4 }, { 31724, 10, -4 }, { 15412, 10, -4 }, { 13737, 10, -4 }, { -10846, 10, -4 }, { 6045, 10, -4 }, { 2058, 10, -3 }, { -2906, 10, -3 }, { 6915, 10, -4 }, { -7875, 10, -4 }, { -7222, 10, -4 }, { 26048, 10, -4 }, { 392, 10, -2 }, { -50231, 10, -4 }, { 14486, 10, -4 }, { -94, 10, -4 }, { -49044, 10, -4 }, { -14203, 10, -4 }, { 44, 10, -3 }, { -2528, 10, -4 }, { 269, 10, -4 }, { 54815, 10, -4 } }, y { { 20772, 10, -4 }, { -1403, 10, -4 }, { -34125, 10, -4 }, { -3251, 10, -4 }, { -983, 10, -4 }, { 22634, 10, -4 }, { 13628, 10, -4 }, { 27984, 10, -4 }, { 9156, 10, -4 }, { 37685, 10, -4 }, { 1627, 10, -4 }, { 31621, 10, -4 }, { 20022, 10, -4 }, { -25608, 10, -4 }, { -27344, 10, -4 }, { -17843, 10, -4 }, { -11382, 10, -4 }, { -24724, 10, -4 }, { -14321, 10, -4 }, { 13356, 10, -4 }, { -1662, 10, -3 }, { -23262, 10, -4 }, { 2382, 10, -4 }, { 17025, 10, -4 }, { 31157, 10, -4 }, { 4844, 10, -4 }, { 19149, 10, -4 }, { 19565, 10, -4 }, { 33287, 10, -4 }, { 2839, 10, -4 }, { 41392, 10, -4 }, { 46402, 10, -4 }, { 8241, 10, -4 }, { 39491, 10, -4 }, { 28261, 10, -4 }, { 12283, 10, -4 }, { 23702, 10, -4 }, { -20525, 10, -4 }, { -35502, 10, -4 }, { -33847, 10, -4 }, { -7716, 10, -4 }, { -16729, 10, -4 }, { -18717, 10, -4 }, { -34749, 10, -4 }, { -25967, 10, -4 }, { -7022, 10, -4 }, { 9048, 10, -4 }, { 20833, 10, -4 }, { 17861, 10, -4 }, { -15511, 10, -4 }, { -6539, 10, -4 }, { -6617, 10, -4 }, { -24193, 10, -4 }, { -33263, 10, -4 }, { -17315, 10, -4 }, { -4268, 10, -3 }, { -10395, 10, -4 } }, z { { -1491, 10, -4 }, { -18311, 10, -4 }, { -24474, 10, -4 }, { -16999, 10, -4 }, { 4745, 10, -4 }, { 3538, 10, -4 }, { 10749, 10, -4 }, { 12487, 10, -4 }, { 1825, 10, -4 }, { 604, 10, -3 }, { -1104, 10, -3 }, { -5438, 10, -4 }, { -1047, 10, -4 }, { -6257, 10, -4 }, { -11909, 10, -4 }, { 6915, 10, -4 }, { -8813, 10, -4 }, { 18498, 10, -4 }, { -14149, 10, -4 }, { -12155, 10, -4 }, { 31406, 10, -4 }, { 42864, 10, -4 }, { -6984, 10, -4 }, { -4689, 10, -4 }, { -946, 10, -4 }, { 14743, 10, -4 }, { 19322, 10, -4 }, { 17029, 10, -4 }, { 20887, 10, -4 }, { 785, 10, -3 }, { 13744, 10, -4 }, { 2264, 10, -4 }, { -17626, 10, -4 }, { -9791, 10, -4 }, { -13437, 10, -4 }, { 3767, 10, -4 }, { 6675, 10, -4 }, { -13721, 10, -4 }, { -4969, 10, -4 }, { -5309, 10, -4 }, { 5564, 10, -4 }, { 9562, 10, -4 }, { -2499, 10, -4 }, { 20018, 10, -4 }, { 16092, 10, -4 }, { -2053, 10, -3 }, { -1955, 10, -3 }, { -17082, 10, -4 }, { -7015, 10, -4 }, { 3414, 10, -3 }, { 2987, 10, -3 }, { -12516, 10, -4 }, { 4058, 10, -3 }, { 44863, 10, -4 }, { 51996, 10, -4 }, { -22872, 10, -4 }, { -1373, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00509C9500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 149133, 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 { 55887, 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 { "10764073 3 17758443808064964723", "107951 10 18040725791871749225", "11244481 83 13554796312665185704", "12156800 1 14610316793509454164", "13947920 75 18413108351950275644", "13994607 96 18115895007984545974", "14251757 17 17985259922358752604", "19930381 70 16542130213656210166", "23419403 2 16399790264650069674", "35225 105 17681874934644906954", "445580 8 18266447729150770984", "9981440 41 17189237826608156536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 678, 10, -2 }, { 486, 10, -2 }, { 301, 10, -2 }, { 309, 10, -2 }, { 86, 10, -2 }, { 307, 10, -2 }, { 325, 10, -2 }, { -421, 10, -2 }, { 26, 10, -2 }, { 135, 10, -2 }, { -76, 10, -2 }, { -389, 10, -2 }, { -43, 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 { 833042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 275, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 15, 67, 18, 60, 23, 37, 80, 12, 68, 22, 81, 3, 42, 43, 27, 65, 84, 82, 62, 25, 10, 36, 13, 75, 21, 87, 63, 38, 11, 74, 97, 29, 47, 33, 89, 71, 19, 46, 61, 94, 35, 70, 77, 78, 91, 90, 16, 69, 26, 86, 8, 88, 34, 58, 44, 45, 92, 54, 85, 28, 79, 76, 14, 7, 40, 59, 9, 20, 53, 51, 73, 57, 24, 96, 56, 39, 66, 32, 52, 4, 72, 6, 5, 50, 2, 31, 55, 83, 95, 30, 64, 48, 41, 93, 49 } } } } }, 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 -0.68", "11 0.42", "15 0.42", "17 -0.29", "19 -0.29", "2 -0.68", "20 0.06", "23 0.66", "3 -0.68", "4 -0.65", "43 0.15", "46 0.15", "49 0.4", "5 -0.57", "52 0.4", "56 0.4", "57 0.5", "9 0.28" } }, { 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 { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 23 anion", "4 14 16 18 21 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }