PC-Compounds ::= { { id { id cid 41879612 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 9, 15, 12, 20, 13, 21, 11, 10, 11, 24, 10, 12, 10, 13, 15, 19, 11, 22, 23, 14, 14, 25, 16, 17, 26, 18, 27, 19, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -24901, 10, -4 }, { 46128, 10, -4 }, { 44902, 10, -4 }, { 1163, 10, -4 }, { 5785, 10, -4 }, { 26022, 10, -4 }, { 25394, 10, -4 }, { -44097, 10, -4 }, { -16834, 10, -4 }, { 19768, 10, -4 }, { -2285, 10, -4 }, { 39332, 10, -4 }, { 38723, 10, -4 }, { 46287, 10, -4 }, { -41596, 10, -4 }, { -51109, 10, -4 }, { -64019, 10, -4 }, { -6698, 10, -3 }, { -56758, 10, -4 }, { 38454, 10, -4 }, { 36619, 10, -4 }, { -2152, 10, -3 }, { -17629, 10, -4 }, { 1429, 10, -4 }, { 56981, 10, -4 }, { -48768, 10, -4 }, { -7176, 10, -3 }, { -76974, 10, -4 }, { -58548, 10, -4 }, { 45254, 10, -4 }, { 30948, 10, -4 }, { 33748, 10, -4 }, { 42972, 10, -4 }, { 31868, 10, -4 }, { 29107, 10, -4 } }, y { { -4545, 10, -4 }, { -20951, 10, -4 }, { 26402, 10, -4 }, { -2157, 10, -3 }, { 1464, 10, -4 }, { -994, 10, -3 }, { 14135, 10, -4 }, { 462, 10, -4 }, { -6229, 10, -4 }, { 1908, 10, -4 }, { -9817, 10, -4 }, { -9148, 10, -4 }, { 14188, 10, -4 }, { 2751, 10, -4 }, { -389, 10, -4 }, { 1759, 10, -4 }, { 4991, 10, -4 }, { 5961, 10, -4 }, { 3623, 10, -4 }, { -32906, 10, -4 }, { 37851, 10, -4 }, { -14242, 10, -4 }, { 3089, 10, -4 }, { 10608, 10, -4 }, { 3091, 10, -4 }, { 997, 10, -4 }, { 6752, 10, -4 }, { 8468, 10, -4 }, { 4253, 10, -4 }, { -4137, 10, -3 }, { -33301, 10, -4 }, { -33888, 10, -4 }, { 46731, 10, -4 }, { 37854, 10, -4 }, { 38453, 10, -4 } }, z { { -9101, 10, -4 }, { -3011, 10, -4 }, { -1224, 10, -4 }, { 3988, 10, -4 }, { 4037, 10, -4 }, { 508, 10, -4 }, { 1393, 10, -4 }, { 8871, 10, -4 }, { 7067, 10, -4 }, { 1876, 10, -4 }, { 4916, 10, -4 }, { -155, 10, -3 }, { -693, 10, -4 }, { -225, 10, -3 }, { -4388, 10, -4 }, { -1423, 10, -3 }, { -10205, 10, -4 }, { 3345, 10, -4 }, { 12402, 10, -4 }, { -2199, 10, -4 }, { 445, 10, -4 }, { 12876, 10, -4 }, { 12764, 10, -4 }, { 4946, 10, -4 }, { -3909, 10, -4 }, { -24799, 10, -4 }, { -17614, 10, -4 }, { 6712, 10, -4 }, { 23084, 10, -4 }, { -3546, 10, -4 }, { -10164, 10, -4 }, { 7642, 10, -4 }, { -241, 10, -4 }, { 10312, 10, -4 }, { -7502, 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 "027F083C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591557, 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 { 30447, 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 { "10411042 1 18050288064606392674", "10595046 47 18272649091101525021", "10763959 59 18260265209817747541", "10912923 1 17846780715508276491", "12236239 1 17917710176383065979", "12403259 415 17894346657856574797", "12616971 3 18131354077368222939", "12730499 353 18260271849610281562", "12788726 201 17131564876791729817", "13167372 99 18200317615578951705", "13533116 47 18342177739338533170", "13955234 65 18335415751618554146", "14170010 4 18411697674083890994", "15081414 286 18260550051669328469", "15183329 4 17560803217222930693", "15483637 11 18120372055924704453", "17844677 252 18338519642899950509", "17870717 6 14476967809456805053", "19427546 62 18265334083197099722", "20157964 124 18411981377220148362", "20612939 158 18413388722197355019", "20645477 56 18040712605979083671", "20645477 70 18411985737013478090", "21033648 29 17385434428302208125", "21033650 10 15338302111009869475", "221357 26 18336825295091138172", "22224240 67 8430017747661375942", "2303208 19 17749402438166733499", "23081809 10 17703789215652593491", "23402655 69 18200874083977998902", "23559900 14 18412263956700137386", "2916195 48 18041555948999651481", "29717793 49 17489878128661850020", "3004659 81 17632580422615598382", "3014965 18 18336262323842513999", "495365 180 18270955856200984330", "5104073 3 18115582798242795930", "6025842 7 18413108368671371558", "633830 44 18335973246726249199", "8272917 22 18342178869273946726", "90127 26 18113334185595660229", "9658208 31 17240774998581111482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39849, 10, -2 }, { 1659, 10, -2 }, { 287, 10, -2 }, { 99, 10, -2 }, { 2001, 10, -2 }, { 104, 10, -2 }, { 7, 10, -2 }, { 398, 10, -2 }, { 148, 10, -2 }, { -77, 10, -1 }, { 7, 10, -2 }, { 164, 10, -2 }, { 0, 10, 0 }, { 17, 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 { 820023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2306, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 133, 86, 38, 200, 141, 87, 158, 146, 145, 67, 142, 193, 22, 79, 101, 36, 144, 24, 118, 161, 137, 129, 135, 8, 163, 197, 78, 110, 92, 113, 199, 10, 188, 183, 202, 44, 170, 75, 76, 108, 104, 196, 18, 157, 187, 160, 88, 20, 15, 189, 192, 17, 180, 81, 203, 41, 124, 103, 162, 149, 84, 169, 82, 64, 4, 60, 52, 27, 151, 164, 117, 66, 54, 37, 139, 147, 114, 55, 134, 132, 33, 34, 53, 178, 123, 148, 69, 140, 21, 184, 167, 14, 107, 48, 47, 198, 150, 97, 190, 77, 119, 172, 126, 25, 174, 68, 155, 159, 179, 43, 11, 51, 85, 173, 26, 194, 23, 166, 153, 112, 171, 73, 74, 138, 29, 2, 12, 156, 116, 6, 57, 80, 63, 45, 40, 72, 109, 65, 201, 130, 154, 181, 111, 5, 165, 3, 99, 95, 9, 89, 128, 96, 175, 131, 177, 70, 152, 168, 49, 93, 94, 61, 100, 71, 136, 121, 182, 98, 122, 176, 19, 46, 58, 91, 105, 59, 127, 31, 28, 115, 56, 185, 30, 35, 106, 62, 16, 120, 90, 50, 125, 102, 39, 32, 195, 13, 191, 42, 83, 143, 7, 186 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.33", "10 0.74", "11 0.57", "12 0.39", "13 0.39", "14 -0.15", "15 0.41", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.36", "20 0.28", "21 0.28", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "4 -0.57", "5 -0.55", "6 -0.62", "7 -0.62", "8 -0.62", "9 0.29" } }, { 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 { 7, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 8 acceptor", "6 6 7 10 12 13 14 rings", "6 8 15 16 17 18 19 rings" } } }, count { heavy-atom 21, 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 3 } } }