PC-Compounds ::= { { id { id cid 86067 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 2, 3, 4, 10, 6, 7, 11, 5, 12, 13, 8, 14, 15, 9, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { 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 } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 4, below 10, 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 }, conformers { { x { { 2842, 10, -4 }, { 15552, 10, -4 }, { -10151, 10, -4 }, { 2984, 10, -4 }, { -23087, 10, -4 }, { 15687, 10, -4 }, { 2859, 10, -3 }, { 2878, 10, -4 }, { -35294, 10, -4 }, { 2951, 10, -4 }, { 15609, 10, -4 }, { -10439, 10, -4 }, { -1007, 10, -3 }, { -5581, 10, -4 }, { 11737, 10, -4 }, { -24255, 10, -4 }, { -22752, 10, -4 }, { 79, 10, -2 }, { 14258, 10, -4 }, { 25218, 10, -4 }, { 28727, 10, -4 }, { 37283, 10, -4 }, { 29988, 10, -4 }, { -607, 10, -3 }, { 11688, 10, -4 }, { 2929, 10, -4 }, { -3483, 10, -3 }, { -44424, 10, -4 }, { -36041, 10, -4 } }, y { { -343, 10, -4 }, { 5395, 10, -4 }, { 5018, 10, -4 }, { -15796, 10, -4 }, { 574, 10, -4 }, { 2075, 10, -3 }, { 585, 10, -4 }, { -23186, 10, -4 }, { 7001, 10, -4 }, { 345, 10, -3 }, { 2048, 10, -4 }, { 2156, 10, -4 }, { 15969, 10, -4 }, { -19157, 10, -4 }, { -19023, 10, -4 }, { -10289, 10, -4 }, { 3243, 10, -4 }, { 24764, 10, -4 }, { 24865, 10, -4 }, { 24534, 10, -4 }, { 2852, 10, -4 }, { 5428, 10, -4 }, { -10188, 10, -4 }, { -20851, 10, -4 }, { -20802, 10, -4 }, { -33994, 10, -4 }, { 17914, 10, -4 }, { 3654, 10, -4 }, { 4284, 10, -4 } }, z { { -4277, 10, -4 }, { 2835, 10, -4 }, { 2299, 10, -4 }, { -537, 10, -3 }, { -4608, 10, -4 }, { 3038, 10, -4 }, { -3679, 10, -4 }, { 7941, 10, -4 }, { 1822, 10, -4 }, { -14599, 10, -4 }, { 13283, 10, -4 }, { 12881, 10, -4 }, { 2059, 10, -4 }, { -11322, 10, -4 }, { -11119, 10, -4 }, { -3962, 10, -4 }, { -15231, 10, -4 }, { 9588, 10, -4 }, { -701, 10, -3 }, { 69, 10, -2 }, { -14392, 10, -4 }, { 907, 10, -4 }, { -2404, 10, -4 }, { 13778, 10, -4 }, { 13962, 10, -4 }, { 6176, 10, -4 }, { 1094, 10, -4 }, { -3203, 10, -4 }, { 12399, 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 "0001503300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92648, 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 { 20345, 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 { "1 1 18409444778151569223", "10219947 1 18040437680875030709", "14325111 11 18341330097398983093", "15775835 57 18410012147626305645", "170605 34 18272090496060357965", "19021347 11 18337389340203171403", "20645477 70 18267297630939743463", "20653085 51 18059300979549098213", "20653091 64 18051133596872371299", "21040471 1 18266175217760224884", "23235685 24 18409446994349451565", "23526114 1 18123187905112689631", "23552333 60 18129100013811334851", "23552449 11 18119240667354612083", "5084963 1 18202562903647079544", "528862 383 17968928683221103386", "81228 2 17613432663640704835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18522, 10, -2 }, { 419, 10, -2 }, { 209, 10, -2 }, { 81, 10, -2 }, { 292, 10, -2 }, { 76, 10, -2 }, { 2, 10, -2 }, { -179, 10, -2 }, { -17, 10, -2 }, { -84, 10, -2 }, { 5, 10, -1 }, { -4, 10, -2 }, { 18, 10, -2 }, { 4, 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 { 326253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 124, 10, 0 } } } } }, 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, 10, 12, 4, 6, 9, 2, 5, 13, 3, 11, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 4, 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 { "4", "1 8 hydrophobe", "1 9 hydrophobe", "3 2 6 7 hydrophobe", "5 1 2 3 4 5 hydrophobe" } } }, count { heavy-atom 9, 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 1 } } }