PC-Compounds ::= { { id { id cid 53362049 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 19, 21, 14, 22, 7, 10, 12, 11, 14, 34, 17, 22, 41, 8, 11, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 13, 32, 33, 35, 36, 37, 15, 16, 18, 17, 38, 19, 20, 39, 20, 40, 22, 42, 43 }, order { single, single, double, 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, single, single, double, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 23, parity any, 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 }, conformers { { x { { -50511, 10, -4 }, { 6883, 10, -4 }, { -66072, 10, -4 }, { 50734, 10, -4 }, { 14147, 10, -4 }, { -43786, 10, -4 }, { 365, 10, -2 }, { 36567, 10, -4 }, { 50514, 10, -4 }, { 57781, 10, -4 }, { 27715, 10, -4 }, { 53887, 10, -4 }, { 68711, 10, -4 }, { 466, 10, -3 }, { -8906, 10, -4 }, { -20054, 10, -4 }, { -3289, 10, -3 }, { -10508, 10, -4 }, { -34513, 10, -4 }, { -23255, 10, -4 }, { -60491, 10, -4 }, { -57115, 10, -4 }, { 32833, 10, -4 }, { 34811, 10, -4 }, { 2886, 10, -3 }, { 50144, 10, -4 }, { 55535, 10, -4 }, { 68385, 10, -4 }, { 56913, 10, -4 }, { 31186, 10, -4 }, { 27885, 10, -4 }, { 48614, 10, -4 }, { 50619, 10, -4 }, { 11518, 10, -4 }, { 74626, 10, -4 }, { 72482, 10, -4 }, { 70567, 10, -4 }, { -18835, 10, -4 }, { -2072, 10, -4 }, { -24247, 10, -4 }, { -41597, 10, -4 }, { -71023, 10, -4 }, { -59092, 10, -4 } }, y { { -18111, 10, -4 }, { 17346, 10, -4 }, { 16521, 10, -4 }, { 1606, 10, -4 }, { -749, 10, -4 }, { 12013, 10, -4 }, { -1618, 10, -4 }, { -16908, 10, -4 }, { -20691, 10, -4 }, { -7483, 10, -4 }, { 3573, 10, -4 }, { 15544, 10, -4 }, { 18293, 10, -4 }, { 6597, 10, -4 }, { 619, 10, -4 }, { 8846, 10, -4 }, { 3285, 10, -4 }, { -13191, 10, -4 }, { -10603, 10, -4 }, { -18802, 10, -4 }, { -4698, 10, -4 }, { 8612, 10, -4 }, { 218, 10, -3 }, { -21458, 10, -4 }, { -20659, 10, -4 }, { -26469, 10, -4 }, { -26827, 10, -4 }, { -8596, 10, -4 }, { -4292, 10, -4 }, { -132, 10, -4 }, { 14517, 10, -4 }, { 22041, 10, -4 }, { 18435, 10, -4 }, { -934, 10, -3 }, { 13507, 10, -4 }, { 14947, 10, -4 }, { 29066, 10, -4 }, { 19642, 10, -4 }, { -19974, 10, -4 }, { -29628, 10, -4 }, { 21649, 10, -4 }, { -6953, 10, -4 }, { -3968, 10, -4 } }, z { { 2266, 10, -4 }, { 3224, 10, -4 }, { 4931, 10, -4 }, { -1343, 10, -4 }, { -9353, 10, -4 }, { 2741, 10, -4 }, { 371, 10, -4 }, { 945, 10, -4 }, { 581, 10, -3 }, { 7731, 10, -4 }, { -10943, 10, -4 }, { 1545, 10, -4 }, { 91, 10, -4 }, { -2285, 10, -4 }, { -1328, 10, -4 }, { 248, 10, -4 }, { 89, 10, -3 }, { -2096, 10, -4 }, { 24, 10, -3 }, { -1231, 10, -4 }, { -433, 10, -3 }, { 1875, 10, -4 }, { 10018, 10, -4 }, { -8879, 10, -4 }, { 777, 10, -3 }, { 15101, 10, -4 }, { -1764, 10, -4 }, { 5254, 10, -4 }, { 18199, 10, -4 }, { -20658, 10, -4 }, { -11333, 10, -4 }, { -5528, 10, -4 }, { 11614, 10, -4 }, { -14062, 10, -4 }, { 796, 10, -3 }, { -9635, 10, -4 }, { 804, 10, -4 }, { 847, 10, -4 }, { -2974, 10, -4 }, { -1588, 10, -4 }, { 5134, 10, -4 }, { -2396, 10, -4 }, { -15167, 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 "032E3D8100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456469, 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 { 40614, 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 { "10 15 18408893936301734273", "10366900 7 14764353742886878406", "10835480 77 18408879667961811068", "10906281 52 17988942058215036089", "11315181 36 18335702784620126685", "117890 112 18343303669305053980", "12107183 9 17834677089662015330", "12236239 1 18333731316583509547", "12516196 113 18343018908615129888", "12596602 18 18410293622735028386", "12616971 3 16298393486798621031", "12788726 201 17560809801112514008", "13073987 5 18409169921914705459", "13533116 47 18260829246782853946", "13782708 43 13840280216308925753", "14251732 16 18410856611306075690", "14251764 18 18411139156288773279", "15183329 4 18335137583613283855", "15196674 1 18409730659954941258", "16992610 120 18042980955879613708", "17857418 61 18408039628172020335", "1813 80 16877663452914516422", "19141452 34 18334294275169245479", "20281389 69 18333732395047822141", "20511986 3 18337378409637990726", "21065198 48 18411702071866560538", "21130935 74 18410012130462956019", "21267235 1 18337394847179575846", "21315763 178 18407757053694439270", "21859007 373 17677602056571634565", "220451 1 18259991465528682398", "22224240 67 18040992999700254032", "23402539 116 18272366469479433245", "23536379 177 18334858311875583937", "23559900 14 18341606079355368929", "239999 70 18271813398299374702", "300161 21 18409446998929099662", "3004659 81 18334580118765856638", "335352 9 18411980278784706821", "34797466 226 17489316334133940884", "34934 24 18342455954377342926", "4073 2 18041284373991260306", "4325135 7 18333731351745023348", "4463277 17 18410575101842961097", "5104073 3 18408892840657877667", "559249 180 18335417950842282251", "6328613 192 18411700993387112465", "67856867 119 18263647436117469588", "7226269 152 18202286883969860265", "9965369 4 18337107874296430435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42992, 10, -2 }, { 1834, 10, -2 }, { 21, 10, -1 }, { 77, 10, -2 }, { 406, 10, -2 }, { 34, 10, -2 }, { 6, 10, -2 }, { -332, 10, -2 }, { -251, 10, -2 }, { 64, 10, -2 }, { -27, 10, -2 }, { 26, 10, -2 }, { 2, 10, -2 }, { -75, 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 { 893962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2463, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 49, 80, 105, 31, 24, 78, 67, 70, 8, 107, 17, 53, 63, 6, 83, 85, 51, 52, 12, 90, 65, 108, 69, 82, 96, 13, 50, 46, 34, 42, 9, 48, 104, 38, 43, 81, 79, 77, 26, 10, 19, 95, 92, 73, 29, 87, 1, 66, 91, 14, 74, 55, 72, 20, 30, 86, 11, 68, 4, 22, 98, 93, 27, 44, 25, 32, 33, 99, 57, 36, 21, 102, 62, 56, 76, 37, 71, 100, 5, 16, 47, 15, 40, 2, 23, 7, 89, 60, 75, 39, 41, 94, 28, 61, 64, 88, 18, 59, 103, 58, 84, 35, 45, 101, 97, 54, 109, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.33", "10 0.27", "11 0.3", "12 0.27", "14 0.54", "15 0.09", "16 -0.15", "17 0.12", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 0.29", "22 0.57", "3 -0.57", "34 0.37", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.37", "5 -0.73", "6 -0.55", "7 0.27" } }, { 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 { 66, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 1 6 17 19 21 22 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }