PC-Compounds ::= { { id { id cid 60599848 }, 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 }, element { s, o, o, o, 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, 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, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 2, 3, 5, 8, 18, 15, 32, 11, 18, 36, 20, 28, 9, 10, 12, 16, 11, 30, 13, 13, 31, 33, 17, 18, 34, 35, 19, 21, 39, 40, 41, 20, 37, 38, 22, 42, 26, 23, 43, 24, 25, 24, 45, 44, 47, 48, 49, 27, 46, 29, 50, 29, 51, 52 }, order { double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 33031, 10, -4 }, { 23984, 10, -4 }, { 45265, 10, -4 }, { -14295, 10, -4 }, { 36567, 10, -4 }, { -10654, 10, -4 }, { -30754, 10, -4 }, { 23722, 10, -4 }, { 29564, 10, -4 }, { 10317, 10, -4 }, { 2754, 10, -4 }, { 22, 10, -1 }, { 8596, 10, -4 }, { -32567, 10, -4 }, { 25814, 10, -4 }, { 43893, 10, -4 }, { -39829, 10, -4 }, { -18204, 10, -4 }, { 15487, 10, -4 }, { -40857, 10, -4 }, { 25641, 10, -4 }, { 4985, 10, -4 }, { 15141, 10, -4 }, { 4813, 10, -4 }, { -6052, 10, -4 }, { -51839, 10, -4 }, { -52495, 10, -4 }, { -31736, 10, -4 }, { -42292, 10, -4 }, { 6163, 10, -4 }, { 26377, 10, -4 }, { 45601, 10, -4 }, { 2819, 10, -4 }, { -32427, 10, -4 }, { -37736, 10, -4 }, { -15347, 10, -4 }, { -49915, 10, -4 }, { -34965, 10, -4 }, { 45909, 10, -4 }, { 5061, 10, -3 }, { 46688, 10, -4 }, { 1561, 10, -3 }, { 33635, 10, -4 }, { -3295, 10, -4 }, { 15011, 10, -4 }, { -5974, 10, -3 }, { -13481, 10, -4 }, { -2064, 10, -4 }, { -11218, 10, -4 }, { -60937, 10, -4 }, { -23563, 10, -4 }, { -42591, 10, -4 } }, y { { 3572, 10, -4 }, { 987, 10, -4 }, { 11012, 10, -4 }, { 16185, 10, -4 }, { -11299, 10, -4 }, { 24818, 10, -4 }, { -1791, 10, -4 }, { 12175, 10, -4 }, { 16017, 10, -4 }, { 15108, 10, -4 }, { 21882, 10, -4 }, { 22789, 10, -4 }, { 25724, 10, -4 }, { 26692, 10, -4 }, { -18817, 10, -4 }, { 13037, 10, -4 }, { 20353, 10, -4 }, { 21808, 10, -4 }, { -23412, 10, -4 }, { 5329, 10, -4 }, { -21575, 10, -4 }, { -30764, 10, -4 }, { -2893, 10, -3 }, { -33523, 10, -4 }, { -35689, 10, -4 }, { -344, 10, -4 }, { -14216, 10, -4 }, { -15247, 10, -4 }, { -21882, 10, -4 }, { 11939, 10, -4 }, { 25856, 10, -4 }, { -12087, 10, -4 }, { 31003, 10, -4 }, { 37598, 10, -4 }, { 24341, 10, -4 }, { 29957, 10, -4 }, { 24627, 10, -4 }, { 22923, 10, -4 }, { 2344, 10, -4 }, { 17901, 10, -4 }, { 17024, 10, -4 }, { -21639, 10, -4 }, { -18092, 10, -4 }, { -39244, 10, -4 }, { -31082, 10, -4 }, { 5721, 10, -4 }, { -41428, 10, -4 }, { -42225, 10, -4 }, { -27249, 10, -4 }, { -19045, 10, -4 }, { -20759, 10, -4 }, { -3271, 10, -3 } }, z { { -14255, 10, -4 }, { -25301, 10, -4 }, { -16555, 10, -4 }, { -18943, 10, -4 }, { -6307, 10, -4 }, { 2661, 10, -4 }, { 8724, 10, -4 }, { -19, 10, -2 }, { 10171, 10, -4 }, { -4405, 10, -4 }, { 516, 10, -3 }, { 19736, 10, -4 }, { 1723, 10, -3 }, { -7699, 10, -4 }, { -677, 10, -4 }, { 13163, 10, -4 }, { 4181, 10, -4 }, { -8751, 10, -4 }, { -8849, 10, -4 }, { 3248, 10, -4 }, { 12997, 10, -4 }, { -335, 10, -3 }, { 18496, 10, -4 }, { 10324, 10, -4 }, { -12084, 10, -4 }, { -3013, 10, -4 }, { -3696, 10, -4 }, { 7867, 10, -4 }, { 1825, 10, -4 }, { -13839, 10, -4 }, { 29199, 10, -4 }, { -1483, 10, -4 }, { 24776, 10, -4 }, { -6627, 10, -4 }, { -17077, 10, -4 }, { 10079, 10, -4 }, { 4864, 10, -4 }, { 13664, 10, -4 }, { 13687, 10, -4 }, { 6049, 10, -4 }, { 22997, 10, -4 }, { -19563, 10, -4 }, { 19479, 10, -4 }, { 14754, 10, -4 }, { 29141, 10, -4 }, { -7307, 10, -4 }, { -6446, 10, -4 }, { -19911, 10, -4 }, { -16773, 10, -4 }, { -8524, 10, -4 }, { 12379, 10, -4 }, { 1417, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CAE2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759251, 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 { 45691, 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 { "12633257 1 18123470484486657243", "13122387 1 17617659856690325491", "13140716 1 18267293244965497410", "13402501 40 18340487862722700739", "13583140 156 18200577147473301565", "13617811 41 18113617894319953397", "16067690 210 15142891428770987815", "16114785 44 15758783154569031392", "17093844 170 18334573589692769808", "17909252 39 17772771381073539254", "20764821 26 18265600014502381315", "20905425 154 18409733928482880975", "22393880 68 18340494369698270589", "23559900 14 17910110209903736039", "3052486 1 18045785851756761726", "392239 28 18269829827318659066", "463206 1 18408892828094631371", "508706 21 18336830891755369019", "5309563 4 18120104020749164139", "56638632 33 17683794419848517338", "57091435 65 18339070506340861578", "6433294 58 18266175033240025107", "9896288 288 17268345030263654738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 927, 10, -2 }, { 473, 10, -2 }, { 181, 10, -2 }, { 849, 10, -2 }, { 242, 10, -2 }, { -24, 10, -2 }, { -89, 10, -2 }, { -5, 10, -1 }, { 1, 10, -2 }, { 82, 10, -2 }, { -177, 10, -2 }, { -21, 10, -2 }, { 57, 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 { 1202229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3179, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 44, 41, 47, 124, 112, 12, 115, 98, 125, 92, 46, 104, 86, 103, 20, 30, 68, 18, 106, 42, 28, 15, 85, 81, 72, 119, 107, 88, 100, 109, 29, 67, 126, 14, 118, 97, 116, 91, 127, 89, 77, 94, 76, 113, 69, 108, 96, 58, 21, 11, 111, 7, 101, 57, 114, 32, 61, 25, 75, 93, 6, 84, 34, 62, 79, 8, 48, 122, 52, 38, 53, 45, 64, 99, 19, 50, 102, 13, 66, 73, 65, 90, 120, 4, 82, 5, 71, 9, 80, 78, 40, 31, 129, 59, 33, 22, 128, 39, 60, 83, 3, 51, 2, 70, 95, 35, 110, 56, 10, 105, 123, 17, 117, 27, 16, 54, 74, 87, 23, 63, 121, 43, 49, 26, 37, 55, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 1.45", "10 -0.15", "11 0.12", "12 -0.15", "13 -0.15", "14 0.06", "15 0.2", "16 0.14", "17 0.14", "18 0.57", "19 -0.15", "2 -0.65", "20 0.17", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.42", "33 0.15", "36 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.76", "50 0.15", "51 0.15", "52 0.15", "6 -0.55", "7 -0.62", "8 -0.01", "9 -0.14" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 15 19 21 22 23 24 rings", "6 7 20 26 27 28 29 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 8 } } }