PC-Compounds ::= { { id { id cid 259812 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 20 }, aid2 { 11, 14, 12, 27, 13, 28, 15, 29, 11, 16, 17, 17, 18, 16, 20, 17, 30, 31, 19, 20, 19, 33, 34, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 19, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 24, 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 }, conformers { { x { { -16889, 10, -4 }, { -27259, 10, -4 }, { -17541, 10, -4 }, { -33069, 10, -4 }, { 3206, 10, -4 }, { 24862, 10, -4 }, { 4873, 10, -4 }, { 851, 10, -3 }, { 2813, 10, -3 }, { 46412, 10, -4 }, { -11339, 10, -4 }, { -18207, 10, -4 }, { -25876, 10, -4 }, { -28468, 10, -4 }, { -30708, 10, -4 }, { 10019, 10, -4 }, { 1258, 10, -3 }, { 2341, 10, -3 }, { 32621, 10, -4 }, { 14733, 10, -4 }, { -13452, 10, -4 }, { -11089, 10, -4 }, { -35175, 10, -4 }, { -36898, 10, -4 }, { -39355, 10, -4 }, { -21888, 10, -4 }, { -3176, 10, -3 }, { -22848, 10, -4 }, { -3452, 10, -3 }, { -1207, 10, -4 }, { 15256, 10, -4 }, { 1149, 10, -3 }, { 49788, 10, -4 }, { 5291, 10, -3 } }, y { { 77, 10, -3 }, { -24485, 10, -4 }, { 8161, 10, -4 }, { 22574, 10, -4 }, { -9842, 10, -4 }, { -15245, 10, -4 }, { 13971, 10, -4 }, { -32414, 10, -4 }, { 20942, 10, -4 }, { 5623, 10, -4 }, { -11196, 10, -4 }, { -13528, 10, -4 }, { -688, 10, -4 }, { 4474, 10, -4 }, { 19429, 10, -4 }, { 1747, 10, -4 }, { -19758, 10, -4 }, { -1819, 10, -4 }, { 8337, 10, -4 }, { 22947, 10, -4 }, { -19208, 10, -4 }, { -15964, 10, -4 }, { -217, 10, -3 }, { -934, 10, -4 }, { 22603, 10, -4 }, { 25095, 10, -4 }, { -25433, 10, -4 }, { 15979, 10, -4 }, { 32176, 10, -4 }, { -35248, 10, -4 }, { -39915, 10, -4 }, { 33151, 10, -4 }, { -3772, 10, -4 }, { 13174, 10, -4 } }, z { { 10151, 10, -4 }, { -7952, 10, -4 }, { -18999, 10, -4 }, { 17384, 10, -4 }, { 3395, 10, -4 }, { 3317, 10, -4 }, { -1128, 10, -4 }, { 7363, 10, -4 }, { -3602, 10, -4 }, { -1636, 10, -4 }, { 4402, 10, -4 }, { -9084, 10, -4 }, { -11625, 10, -4 }, { 2485, 10, -4 }, { 3754, 10, -4 }, { 891, 10, -4 }, { 4782, 10, -4 }, { 88, 10, -3 }, { -1481, 10, -4 }, { -3298, 10, -4 }, { 11552, 10, -4 }, { -17048, 10, -4 }, { -17206, 10, -4 }, { 698, 10, -3 }, { -2152, 10, -4 }, { 622, 10, -4 }, { -1652, 10, -3 }, { -21281, 10, -4 }, { 17897, 10, -4 }, { 7978, 10, -4 }, { 8497, 10, -4 }, { -5038, 10, -4 }, { -4, 10, -3 }, { -3357, 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 "0003F6E40000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485763, 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 { 76261, 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 { "10382601 240 18190471454317860936", "10967382 1 18264205825052349376", "10980938 120 18263085426692748880", "11582403 64 12169089376122932427", "11640471 11 17987807297769725721", "12173636 292 18202559579769459143", "12403260 363 18193264411637107008", "12491281 212 18411140242314171016", "12553582 1 17832418701100336130", "13140716 1 18335979770997655186", "13583140 156 15647601393751150108", "14178342 30 18340752793606804234", "14790565 3 18262534653821652460", "15279307 12 18413389817482522311", "15309172 13 18260546766166260020", "15442244 35 18339640027778478658", "15775835 57 18335136509649888071", "16945 1 18191574264296007478", "17844478 74 17241619329295937397", "18186145 218 18409447016378072220", "18219364 16 18113334198037593525", "200 152 18197769106323155679", "20510252 161 18051129495110109721", "20645476 183 18201721700480229837", "21501502 16 18335975432674360926", "21524375 3 18114740550924795114", "22094290 62 18267305326735004697", "2334 1 18335415820184809226", "23419403 2 15958457369491105079", "23598291 2 18199457792753278607", "238 59 17610012963413702854", "25 1 18260829276346198474", "2748010 2 18334299807424622258", "350125 39 18190749815142529833", "352729 6 17830172759769378370", "474 4 18334577940478913849", "63268167 104 18335692828084081256", "6992083 37 18053370003766113923", "74978 22 18412540977252235143", "7832392 63 18341897355130684288", "81228 2 17178277886122593514", "90525 40 18059855064980385719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35823, 10, -2 }, { 602, 10, -2 }, { 292, 10, -2 }, { 112, 10, -2 }, { 206, 10, -2 }, { 85, 10, -2 }, { 11, 10, -2 }, { -25, 10, -1 }, { 3, 10, -2 }, { -2, 10, -1 }, { -46, 10, -2 }, { -108, 10, -2 }, { -22, 10, -2 }, { -133, 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 { 781774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1901, 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 { 12, 73, 36, 74, 19, 102, 52, 40, 104, 71, 107, 28, 69, 42, 95, 77, 48, 29, 83, 33, 105, 101, 67, 87, 24, 4, 94, 57, 93, 11, 10, 46, 68, 18, 82, 65, 43, 81, 23, 38, 78, 27, 88, 92, 45, 64, 50, 25, 6, 22, 41, 84, 13, 99, 98, 58, 5, 63, 54, 39, 30, 31, 60, 70, 76, 44, 2, 34, 14, 79, 106, 80, 3, 49, 8, 37, 16, 9, 32, 26, 51, 103, 86, 55, 89, 21, 17, 97, 62, 85, 72, 59, 96, 47, 90, 1, 75, 61, 66, 35, 108, 7, 56, 20, 100, 53, 91, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.27", "18 0.23", "19 0.41", "2 -0.68", "20 0.47", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.88", "9 -0.62" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 donor", "3 7 9 20 cation", "4 5 6 8 17 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }