PC-Compounds ::= { { id { id cid 446564 }, 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 }, element { 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 3, 6, 12, 21, 4, 7, 13, 22, 5, 23, 24, 5, 25, 26, 27, 28, 8, 29, 30, 10, 31, 32, 9, 33, 34, 11, 35, 36, 14, 37, 38, 16, 17, 39, 40, 41, 42, 45, 46, 47, 15, 43, 44, 18, 19, 48, 20, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 12, bottom 6, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 2, above 4, top 13, bottom 7, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 17, below 39, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 36314, 10, -4 }, { -13534, 10, -4 }, { 2594, 10, -3 }, { 1209, 10, -4 }, { 11528, 10, -4 }, { 32505, 10, -4 }, { -17973, 10, -4 }, { 31408, 10, -4 }, { 26904, 10, -4 }, { -32997, 10, -4 }, { 25767, 10, -4 }, { 5017, 10, -3 }, { -16355, 10, -4 }, { -36289, 10, -4 }, { -51226, 10, -4 }, { 16643, 10, -4 }, { 21411, 10, -4 }, { -59731, 10, -4 }, { -5362, 10, -3 }, { 1925, 10, -4 }, { 36571, 10, -4 }, { -19523, 10, -4 }, { 26552, 10, -4 }, { 28522, 10, -4 }, { 3545, 10, -4 }, { 238, 10, -3 }, { 1088, 10, -3 }, { 888, 10, -3 }, { 40207, 10, -4 }, { 2323, 10, -3 }, { -12608, 10, -4 }, { -14972, 10, -4 }, { 41044, 10, -4 }, { 24163, 10, -4 }, { 17267, 10, -4 }, { 34066, 10, -4 }, { -38431, 10, -4 }, { -36241, 10, -4 }, { 35823, 10, -4 }, { 57711, 10, -4 }, { 53148, 10, -4 }, { 50391, 10, -4 }, { -30741, 10, -4 }, { -32545, 10, -4 }, { -12291, 10, -4 }, { -27117, 10, -4 }, { -1194, 10, -3 }, { -5472, 10, -3 }, { 20348, 10, -4 }, { 17351, 10, -4 }, { 11857, 10, -4 }, { 28864, 10, -4 }, { 20415, 10, -4 }, { -59593, 10, -4 }, { -70194, 10, -4 }, { -5617, 10, -3 }, { -47979, 10, -4 }, { -64222, 10, -4 }, { -50479, 10, -4 }, { 499, 10, -4 }, { -2506, 10, -4 }, { -3674, 10, -4 } }, y { { -18003, 10, -4 }, { -26454, 10, -4 }, { -22783, 10, -4 }, { -26931, 10, -4 }, { -22761, 10, -4 }, { -4269, 10, -4 }, { -12056, 10, -4 }, { 6898, 10, -4 }, { 20064, 10, -4 }, { -10193, 10, -4 }, { 31741, 10, -4 }, { -17765, 10, -4 }, { -36121, 10, -4 }, { 4547, 10, -4 }, { 7695, 10, -4 }, { 28888, 10, -4 }, { 44448, 10, -4 }, { 3967, 10, -4 }, { 22273, 10, -4 }, { 26813, 10, -4 }, { -25236, 10, -4 }, { -29798, 10, -4 }, { -16703, 10, -4 }, { -33004, 10, -4 }, { -37119, 10, -4 }, { -20489, 10, -4 }, { -29419, 10, -4 }, { -12728, 10, -4 }, { -1434, 10, -4 }, { -5025, 10, -4 }, { -858, 10, -3 }, { -5437, 10, -4 }, { 8466, 10, -4 }, { 3997, 10, -4 }, { 18526, 10, -4 }, { 22811, 10, -4 }, { -13781, 10, -4 }, { -16192, 10, -4 }, { 33611, 10, -4 }, { -14004, 10, -4 }, { -2788, 10, -3 }, { -11507, 10, -4 }, { 778, 10, -3 }, { 10638, 10, -4 }, { -46054, 10, -4 }, { -37311, 10, -4 }, { -32615, 10, -4 }, { 1544, 10, -4 }, { 20265, 10, -4 }, { 37383, 10, -4 }, { 43097, 10, -4 }, { 47236, 10, -4 }, { 52859, 10, -4 }, { -6813, 10, -4 }, { 6811, 10, -4 }, { 9053, 10, -4 }, { 24832, 10, -4 }, { 24096, 10, -4 }, { 29067, 10, -4 }, { 18352, 10, -4 }, { 35718, 10, -4 }, { 24681, 10, -4 } }, z { { 5872, 10, -4 }, { -5414, 10, -4 }, { -4542, 10, -4 }, { -9922, 10, -4 }, { 658, 10, -4 }, { 11796, 10, -4 }, { -1968, 10, -4 }, { 134, 10, -3 }, { 7769, 10, -4 }, { 519, 10, -4 }, { -2235, 10, -4 }, { -691, 10, -4 }, { 6114, 10, -4 }, { 3212, 10, -4 }, { 5307, 10, -4 }, { -1433, 10, -3 }, { 5146, 10, -4 }, { -6836, 10, -4 }, { 9235, 10, -4 }, { -11028, 10, -4 }, { 14124, 10, -4 }, { -13993, 10, -4 }, { -13649, 10, -4 }, { -761, 10, -3 }, { -13272, 10, -4 }, { -18733, 10, -4 }, { 9337, 10, -4 }, { 4061, 10, -4 }, { 19095, 10, -4 }, { 17577, 10, -4 }, { 6944, 10, -4 }, { -10197, 10, -4 }, { -3622, 10, -4 }, { -63, 10, -2 }, { 12784, 10, -4 }, { 15621, 10, -4 }, { -828, 10, -3 }, { 9087, 10, -4 }, { -6247, 10, -4 }, { 6301, 10, -4 }, { -3661, 10, -4 }, { -9668, 10, -4 }, { 12117, 10, -4 }, { -5121, 10, -4 }, { 3931, 10, -4 }, { 7709, 10, -4 }, { 15497, 10, -4 }, { 13709, 10, -4 }, { -19972, 10, -4 }, { -21251, 10, -4 }, { 10315, 10, -4 }, { 12677, 10, -4 }, { -1795, 10, -4 }, { -8689, 10, -4 }, { -5274, 10, -4 }, { -15858, 10, -4 }, { 18266, 10, -4 }, { 11285, 10, -4 }, { 1241, 10, -4 }, { -4243, 10, -4 }, { -6483, 10, -4 }, { -20195, 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 "0006D06400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 197953, 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 { 25376, 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 17897165719660089750", "12633257 1 18188756319189498202", "13075007 39 17896343396916707785", "13402501 40 18264204703913027957", "13422730 153 18127666358571485197", "14178342 30 17905037415203320212", "14251764 38 18411984689362828035", "14251764 75 18195821879899972369", "15003188 100 18340762668295975103", "15003188 8 18266443468485522352", "15322535 138 17693644227463320729", "15475509 84 17180523681472194467", "17810953 82 18411985754261717713", "17859628 37 18410855481903977934", "20621476 13 18410008797968747589", "20621476 7 18337108951985023013", "21860390 5 18201725007072538967", "23558518 356 18192427682999193635", "245318 6 18189627205671727565", "474 4 18341328908067939251", "5048184 11 18194405725818136749", "53794403 172 18338520840979463757", "6443956 14 18339366249299227640", "7064713 232 18052804025919057416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41159, 10, -2 }, { 1115, 10, -2 }, { 574, 10, -2 }, { 109, 10, -2 }, { 1443, 10, -2 }, { 301, 10, -2 }, { 11, 10, -2 }, { 272, 10, -2 }, { -201, 10, -2 }, { -381, 10, -2 }, { 36, 10, -2 }, { -11, 10, -2 }, { 38, 10, -2 }, { -63, 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 { 749794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2647, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 85, 37, 17, 54, 73, 58, 12, 68, 74, 43, 66, 13, 14, 23, 40, 22, 75, 51, 38, 21, 63, 20, 83, 3, 84, 60, 72, 78, 70, 32, 71, 52, 2, 81, 9, 8, 42, 47, 25, 61, 49, 77, 35, 10, 5, 82, 64, 26, 16, 30, 36, 18, 76, 69, 33, 56, 34, 53, 48, 7, 24, 59, 46, 44, 31, 4, 15, 28, 41, 39, 6, 45, 57, 11, 65, 79, 50, 19, 27, 29, 62, 67, 55, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 13, 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 12 hydrophobe", "1 13 hydrophobe", "1 17 hydrophobe", "1 20 hydrophobe", "3 15 18 19 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }