PC-Compounds ::= { { id { id cid 10236037 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 12, 31, 12, 6, 26, 27, 5, 7, 8, 13, 6, 14, 15, 10, 16, 9, 17, 18, 19, 20, 21, 11, 22, 23, 12, 24, 25, 28, 29, 30 }, order { 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 } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 8, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 10, below 16, 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 }, conformers { { x { { -32676, 10, -4 }, { -27057, 10, -4 }, { -6657, 10, -4 }, { 14658, 10, -4 }, { 1648, 10, -4 }, { -10375, 10, -4 }, { 26482, 10, -4 }, { 11965, 10, -4 }, { 30014, 10, -4 }, { -22583, 10, -4 }, { 42171, 10, -4 }, { -2759, 10, -3 }, { 17459, 10, -4 }, { -1081, 10, -4 }, { 361, 10, -3 }, { -13318, 10, -4 }, { 24194, 10, -4 }, { 35289, 10, -4 }, { 8181, 10, -4 }, { 4755, 10, -4 }, { 21202, 10, -4 }, { 21721, 10, -4 }, { 32021, 10, -4 }, { -30979, 10, -4 }, { -20026, 10, -4 }, { -3898, 10, -4 }, { -14791, 10, -4 }, { 40339, 10, -4 }, { 4452, 10, -3 }, { 50947, 10, -4 }, { -35903, 10, -4 } }, y { { 19097, 10, -4 }, { 4615, 10, -4 }, { -1873, 10, -3 }, { -9172, 10, -4 }, { -1384, 10, -4 }, { -9937, 10, -4 }, { 336, 10, -4 }, { -18573, 10, -4 }, { 949, 10, -3 }, { -1309, 10, -4 }, { 18092, 10, -4 }, { 7475, 10, -4 }, { -15325, 10, -4 }, { 4604, 10, -4 }, { 5769, 10, -4 }, { -16364, 10, -4 }, { 6474, 10, -4 }, { -568, 10, -3 }, { -13074, 10, -4 }, { -26386, 10, -4 }, { -2363, 10, -3 }, { 16228, 10, -4 }, { 3477, 10, -4 }, { -7664, 10, -4 }, { 5097, 10, -4 }, { -13106, 10, -4 }, { -24102, 10, -4 }, { 24454, 10, -4 }, { 2457, 10, -3 }, { 1188, 10, -3 }, { 24917, 10, -4 } }, z { { -2008, 10, -4 }, { 14642, 10, -4 }, { -15942, 10, -4 }, { 2855, 10, -4 }, { -347, 10, -4 }, { -4847, 10, -4 }, { 5679, 10, -4 }, { 1468, 10, -3 }, { -6084, 10, -4 }, { -8436, 10, -4 }, { -2958, 10, -4 }, { 2765, 10, -4 }, { -5784, 10, -4 }, { 8429, 10, -4 }, { -8411, 10, -4 }, { 3531, 10, -4 }, { 14485, 10, -4 }, { 8266, 10, -4 }, { 23363, 10, -4 }, { 12109, 10, -4 }, { 177, 10, -2 }, { -8428, 10, -4 }, { -15023, 10, -4 }, { -11506, 10, -4 }, { -16977, 10, -4 }, { -23985, 10, -4 }, { -18924, 10, -4 }, { 5761, 10, -4 }, { -11463, 10, -4 }, { -902, 10, -4 }, { 5199, 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 "009C308500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 70181, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40683, 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 { "10857977 72 14779551158019224551", "12346645 44 18333729152183535016", "12932764 1 15841540886419377919", "14123255 52 18408603677842914644", "14123260 362 18264775531174359604", "15775835 57 18411419513946564268", "170605 34 18408888425478911010", "17357990 137 18200026240317293866", "177051 138 8142086459572093060", "18186145 218 18260829319717760860", "18380122 1 16008741390530336998", "19107657 9 17846223211220114857", "201361 129 18260828151096363730", "20645477 56 17845376712031677752", "20653085 51 18270693064068409774", "20671657 53 11312059842041896752", "21524375 3 18261668294197393350", "23500284 214 18042973258348340752", "23526113 38 14548729625733808994", "23557571 272 16770961488535748938", "88987 49 17630864140735988926", "9882013 296 16009322018611145344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 633, 10, -2 }, { 198, 10, -2 }, { 126, 10, -2 }, { 257, 10, -2 }, { 7, 10, -2 }, { 2, 10, -2 }, { -503, 10, -2 }, { -28, 10, -2 }, { 41, 10, -2 }, { -8, 10, -2 }, { -5, 10, -1 }, { 56, 10, -2 }, { -94, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42347, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1459, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 92, 59, 64, 20, 53, 12, 43, 36, 68, 74, 58, 44, 89, 94, 90, 72, 11, 24, 78, 9, 61, 34, 37, 50, 26, 100, 99, 32, 4, 49, 22, 25, 62, 41, 75, 79, 51, 39, 54, 42, 6, 70, 67, 98, 38, 87, 19, 56, 28, 18, 101, 84, 2, 35, 33, 106, 60, 29, 52, 23, 3, 80, 7, 5, 63, 57, 21, 40, 71, 77, 102, 15, 48, 66, 55, 30, 76, 16, 69, 95, 47, 10, 91, 17, 45, 86, 97, 31, 88, 8, 81, 14, 83, 96, 13, 65, 103, 73, 93, 104, 27, 105, 82, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.65", "10 0.06", "12 0.66", "2 -0.57", "26 0.36", "27 0.36", "3 -0.99", "31 0.5", "6 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "8", "1 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 8 hydrophobe", "3 1 2 12 anion", "4 4 5 7 9 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }