PC-Compounds ::= { { id { id cid 56661229 }, 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, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 7, 42, 10, 43, 13, 49, 23, 57, 23, 7, 8, 24, 25, 10, 26, 9, 27, 28, 11, 29, 30, 13, 31, 12, 32, 33, 14, 34, 35, 16, 36, 15, 37, 38, 20, 39, 40, 18, 41, 18, 19, 44, 45, 46, 21, 47, 48, 50, 51, 52, 22, 53, 54, 23, 55, 56 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 7, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 10, bottom 16, below 36, parity any, type tetrahedral }, planar { left 16, ltop 13, lbottom 41, right 18, rtop 17, rbottom 46, parity same, 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 { { 32029, 10, -4 }, { 53982, 10, -4 }, { 54335, 10, -4 }, { -42949, 10, -4 }, { -30013, 10, -4 }, { 16735, 10, -4 }, { 29892, 10, -4 }, { 449, 10, -3 }, { -8505, 10, -4 }, { 42367, 10, -4 }, { -21035, 10, -4 }, { -34067, 10, -4 }, { 41881, 10, -4 }, { -46593, 10, -4 }, { -5963, 10, -3 }, { 40096, 10, -4 }, { 1936, 10, -3 }, { 30592, 10, -4 }, { 5479, 10, -4 }, { -71734, 10, -4 }, { -594, 10, -3 }, { -19711, 10, -4 }, { -31062, 10, -4 }, { 15851, 10, -4 }, { 16536, 10, -4 }, { 29007, 10, -4 }, { 4323, 10, -4 }, { 5195, 10, -4 }, { -8182, 10, -4 }, { -9249, 10, -4 }, { 43806, 10, -4 }, { -20531, 10, -4 }, { -21131, 10, -4 }, { -34169, 10, -4 }, { -34376, 10, -4 }, { 34214, 10, -4 }, { -46514, 10, -4 }, { -46201, 10, -4 }, { -60386, 10, -4 }, { -59635, 10, -4 }, { 47492, 10, -4 }, { 33241, 10, -4 }, { 53935, 10, -4 }, { 19909, 10, -4 }, { 20525, 10, -4 }, { 31037, 10, -4 }, { 4265, 10, -4 }, { 4744, 10, -4 }, { 53617, 10, -4 }, { -71416, 10, -4 }, { -8095, 10, -3 }, { -72175, 10, -4 }, { -5303, 10, -4 }, { -4729, 10, -4 }, { -20439, 10, -4 }, { -21017, 10, -4 }, { -50527, 10, -4 } }, y { { -32585, 10, -4 }, { -16052, 10, -4 }, { 8086, 10, -4 }, { 26964, 10, -4 }, { 35882, 10, -4 }, { -15904, 10, -4 }, { -18402, 10, -4 }, { -19505, 10, -4 }, { -17543, 10, -4 }, { -11799, 10, -4 }, { -21299, 10, -4 }, { -18653, 10, -4 }, { 3605, 10, -4 }, { -21873, 10, -4 }, { -18548, 10, -4 }, { 10887, 10, -4 }, { 24862, 10, -4 }, { 19808, 10, -4 }, { 21835, 10, -4 }, { -21243, 10, -4 }, { 27365, 10, -4 }, { 24381, 10, -4 }, { 2973, 10, -3 }, { -5359, 10, -4 }, { -21761, 10, -4 }, { -15409, 10, -4 }, { -1333, 10, -3 }, { -29957, 10, -4 }, { -23566, 10, -4 }, { -7055, 10, -4 }, { -15707, 10, -4 }, { -31904, 10, -4 }, { -15591, 10, -4 }, { -24575, 10, -4 }, { -8102, 10, -4 }, { 6368, 10, -4 }, { -32513, 10, -4 }, { -16247, 10, -4 }, { -2451, 10, -3 }, { -7997, 10, -4 }, { 8646, 10, -4 }, { -35452, 10, -4 }, { -25775, 10, -4 }, { 20891, 10, -4 }, { 35733, 10, -4 }, { 2408, 10, -3 }, { 10995, 10, -4 }, { 26086, 10, -4 }, { 17665, 10, -4 }, { -15143, 10, -4 }, { -1883, 10, -3 }, { -31778, 10, -4 }, { 23082, 10, -4 }, { 3821, 10, -3 }, { 28893, 10, -4 }, { 1354, 10, -3 }, { 30421, 10, -4 } }, z { { 1739, 10, -4 }, { 2686, 10, -4 }, { -1088, 10, -3 }, { 2918, 10, -4 }, { -13539, 10, -4 }, { -5796, 10, -4 }, { 1715, 10, -4 }, { 2749, 10, -4 }, { -5101, 10, -4 }, { -4476, 10, -4 }, { 2871, 10, -4 }, { -4709, 10, -4 }, { -5398, 10, -4 }, { 3507, 10, -4 }, { -3763, 10, -4 }, { 7609, 10, -4 }, { 2233, 10, -4 }, { 10833, 10, -4 }, { 8019, 10, -4 }, { 5045, 10, -4 }, { -577, 10, -4 }, { 5349, 10, -4 }, { -3036, 10, -4 }, { -8573, 10, -4 }, { -15069, 10, -4 }, { 12218, 10, -4 }, { 11804, 10, -4 }, { 5988, 10, -4 }, { -14263, 10, -4 }, { -8233, 10, -4 }, { -14637, 10, -4 }, { 5627, 10, -4 }, { 1224, 10, -3 }, { -1394, 10, -3 }, { -7705, 10, -4 }, { -12669, 10, -4 }, { 6176, 10, -4 }, { 12919, 10, -4 }, { -12928, 10, -4 }, { -6737, 10, -4 }, { 15288, 10, -4 }, { -7475, 10, -4 }, { 2826, 10, -4 }, { -7941, 10, -4 }, { 1298, 10, -4 }, { 20841, 10, -4 }, { 9087, 10, -4 }, { 18111, 10, -4 }, { -12424, 10, -4 }, { 14129, 10, -4 }, { -344, 10, -4 }, { 7986, 10, -4 }, { -10659, 10, -4 }, { -1719, 10, -4 }, { 1531, 10, -3 }, { 6282, 10, -4 }, { -2264, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036094ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 167432, 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 { 55898, 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 { "10688039 33 18261392290845507197", "1100329 8 18050281462544696490", "13402501 40 18339921623356995989", "14464042 87 17988372562884488995", "14681490 219 18339073912909011287", "15968369 153 18058709378528637433", "21360443 126 18261665979400490581", "221357 26 18341897419755842278", "3014063 31 18340204193022865923", "3052486 1 18336817629170451448", "338550 245 18335708251533752629", "484989 97 18340491071469602030", "5047190 48 17404848740873729752", "59520647 119 18336826382952753597", "59755656 215 18337951298462181151" } }, { 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 }, { 1383, 10, -2 }, { 51, 10, -1 }, { 92, 10, -2 }, { 1245, 10, -2 }, { 325, 10, -2 }, { 6, 10, -2 }, { -8, 10, 0 }, { 3, 10, -2 }, { 322, 10, -2 }, { 19, 10, -2 }, { -2, 10, -1 }, { 35, 10, -2 }, { 102, 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 { 830086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 71, 20, 55, 17, 92, 49, 48, 93, 67, 18, 100, 62, 64, 83, 43, 8, 39, 38, 69, 51, 11, 30, 103, 29, 32, 36, 52, 53, 68, 89, 78, 6, 34, 85, 26, 4, 12, 88, 41, 90, 63, 14, 70, 61, 66, 13, 104, 44, 3, 96, 81, 21, 16, 79, 46, 75, 7, 84, 10, 24, 31, 76, 45, 77, 28, 60, 74, 59, 72, 5, 97, 50, 9, 47, 94, 22, 56, 73, 87, 37, 25, 101, 54, 91, 82, 42, 80, 98, 23, 27, 95, 19, 99, 102, 86, 15, 57, 58, 65, 35, 2, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.28", "13 0.42", "16 -0.29", "17 0.14", "18 -0.29", "2 -0.68", "22 0.06", "23 0.66", "3 -0.68", "4 -0.65", "41 0.15", "42 0.4", "43 0.4", "46 0.15", "49 0.4", "5 -0.57", "57 0.5", "7 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 20 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 23 anion", "5 17 18 19 21 22 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 } } }