PC-Compounds ::= { { id { id cid 70615225 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16 }, aid2 { 5, 6, 14, 15, 32, 5, 12, 17, 18, 13, 8, 9, 10, 11, 14, 10, 19, 11, 20, 21, 22, 23, 24, 25, 16, 26, 15, 27, 28, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 1, lbottom 4, right 13, rtop 16, rbottom 26, parity any, 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 }, conformers { { x { { 20536, 10, -4 }, { -38265, 10, -4 }, { -5678, 10, -3 }, { 39835, 10, -4 }, { 29512, 10, -4 }, { 7308, 10, -4 }, { -19737, 10, -4 }, { -1506, 10, -4 }, { 26, 10, -2 }, { -15028, 10, -4 }, { -10922, 10, -4 }, { 52314, 10, -4 }, { 29065, 10, -4 }, { -33838, 10, -4 }, { -43524, 10, -4 }, { 38431, 10, -4 }, { 35465, 10, -4 }, { 42532, 10, -4 }, { 2111, 10, -4 }, { 9311, 10, -4 }, { -2152, 10, -3 }, { -1435, 10, -3 }, { 57276, 10, -4 }, { 49881, 10, -4 }, { 59452, 10, -4 }, { 21448, 10, -4 }, { -43442, 10, -4 }, { -40552, 10, -4 }, { 33066, 10, -4 }, { 42248, 10, -4 }, { 47108, 10, -4 }, { -62372, 10, -4 } }, y { { -4103, 10, -4 }, { -7131, 10, -4 }, { 5817, 10, -4 }, { -8905, 10, -4 }, { 821, 10, -4 }, { -3432, 10, -4 }, { -2057, 10, -4 }, { 3813, 10, -4 }, { -9988, 10, -4 }, { 45, 10, -2 }, { -93, 10, -2 }, { -9036, 10, -4 }, { 13649, 10, -4 }, { -1352, 10, -4 }, { 6609, 10, -4 }, { 20095, 10, -4 }, { -18972, 10, -4 }, { -6938, 10, -4 }, { 8944, 10, -4 }, { -15756, 10, -4 }, { 10256, 10, -4 }, { -14513, 10, -4 }, { 724, 10, -4 }, { -11648, 10, -4 }, { -16439, 10, -4 }, { 20227, 10, -4 }, { 2456, 10, -4 }, { 17135, 10, -4 }, { 22613, 10, -4 }, { 29405, 10, -4 }, { 14017, 10, -4 }, { 11054, 10, -4 } }, z { { -9774, 10, -4 }, { 13826, 10, -4 }, { -252, 10, -4 }, { 4555, 10, -4 }, { -489, 10, -4 }, { -6493, 10, -4 }, { 208, 10, -4 }, { -14519, 10, -4 }, { 4883, 10, -4 }, { -11167, 10, -4 }, { 8233, 10, -4 }, { -4159, 10, -4 }, { 3454, 10, -4 }, { 3693, 10, -4 }, { -5152, 10, -4 }, { 13153, 10, -4 }, { 4595, 10, -4 }, { 14984, 10, -4 }, { -23388, 10, -4 }, { 1119, 10, -3 }, { -17689, 10, -4 }, { 17133, 10, -4 }, { -4183, 10, -4 }, { -14514, 10, -4 }, { -406, 10, -4 }, { -669, 10, -4 }, { -1527, 10, -3 }, { -5199, 10, -4 }, { 22353, 10, -4 }, { 8829, 10, -4 }, { 15784, 10, -4 }, { -624, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043580B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 397193, 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 { 3553, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10130415 120 16008753536739743045", "11045977 3 18409450318738463515", "11089746 13 18341043030696606533", "11132069 177 17676202489959262115", "11287383 113 17988641926269585311", "11401426 45 17821447954698420655", "114248 4 10159693594854078567", "12119455 92 18343580728992146135", "12236239 1 16558744603161204406", "12403259 415 18186793660673968469", "12788726 201 15285632145164158980", "13533116 47 18115863014894718099", "13675066 3 18113621209263883507", "15342168 16 18127123293916379396", "15375462 189 14273449297349218824", "17804303 29 17676493855871180750", "17834072 33 17775278404838510095", "1813 80 17273997752833652590", "18186145 218 18411690002739472438", "192875 21 17132116840376978936", "19784866 240 12180385921827030944", "20281475 54 13262396695679149809", "20645476 183 15913045486248613420", "212847 35 18408325484284385292", "22485316 2 11602539835905386048", "23402539 116 18272083886132128367", "23532345 42 17385722534307379876", "23559900 14 17967258615410612660", "265663 24 17775564234463886727", "351380 180 18273211980319074057", "4072396 5 16660630848549850873", "42 15 17676206857835702074", "474 4 17703505592854676856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 1049, 10, -2 }, { 133, 10, -2 }, { 121, 10, -2 }, { 293, 10, -2 }, { 6, 10, -1 }, { 6, 10, -2 }, { 125, 10, -2 }, { -138, 10, -2 }, { -167, 10, -2 }, { -39, 10, -2 }, { 25, 10, -2 }, { 5, 10, -2 }, { 104, 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 { 635909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1808, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 123, 82, 122, 119, 78, 111, 44, 125, 90, 69, 80, 116, 129, 19, 89, 64, 121, 112, 37, 127, 84, 40, 94, 63, 13, 60, 77, 113, 99, 52, 73, 68, 75, 46, 118, 4, 74, 76, 124, 102, 79, 106, 59, 50, 34, 120, 107, 61, 108, 66, 92, 45, 117, 93, 85, 28, 128, 98, 51, 86, 48, 72, 11, 109, 55, 10, 9, 91, 67, 49, 57, 115, 110, 30, 104, 3, 36, 97, 7, 71, 24, 20, 8, 33, 101, 53, 29, 96, 42, 95, 126, 16, 21, 114, 65, 88, 32, 26, 105, 31, 43, 22, 54, 87, 47, 39, 58, 41, 15, 2, 12, 83, 6, 35, 17, 38, 25, 70, 103, 18, 5, 62, 56, 100, 23, 81, 14, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.16", "10 -0.15", "11 -0.15", "13 -0.29", "14 0.42", "15 0.34", "16 0.14", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "3 -0.68", "32 0.4", "4 0.14", "5 -0.06", "6 0.08", "7 0.09", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 12 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }