PC-Compounds ::= { { id { id cid 10377 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13 }, aid2 { 11, 28, 12, 29, 4, 5, 14, 15, 6, 16, 17, 7, 18, 19, 8, 20, 21, 9, 10, 22, 23, 24, 12, 25, 11, 26, 13, 13, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -30216, 10, -4 }, { -31186, 10, -4 }, { 20043, 10, -4 }, { 34486, 10, -4 }, { 9697, 10, -4 }, { 44438, 10, -4 }, { -4591, 10, -4 }, { 58783, 10, -4 }, { -11286, 10, -4 }, { -10794, 10, -4 }, { -2401, 10, -3 }, { -24501, 10, -4 }, { -30863, 10, -4 }, { 18608, 10, -4 }, { 18299, 10, -4 }, { 36381, 10, -4 }, { 35912, 10, -4 }, { 11167, 10, -4 }, { 11478, 10, -4 }, { 43221, 10, -4 }, { 42426, 10, -4 }, { 60411, 10, -4 }, { 65728, 10, -4 }, { 61229, 10, -4 }, { -6354, 10, -4 }, { -5419, 10, -4 }, { -41161, 10, -4 }, { -24012, 10, -4 }, { -4019, 10, -3 } }, y { { 24213, 10, -4 }, { -2351, 10, -3 }, { -702, 10, -4 }, { -266, 10, -4 }, { -573, 10, -4 }, { -15, 10, -3 }, { -247, 10, -4 }, { 672, 10, -4 }, { -12176, 10, -4 }, { 11978, 10, -4 }, { 12281, 10, -4 }, { -11874, 10, -4 }, { 354, 10, -4 }, { -9679, 10, -4 }, { 7891, 10, -4 }, { -8953, 10, -4 }, { 8692, 10, -4 }, { -9361, 10, -4 }, { 8088, 10, -4 }, { -9219, 10, -4 }, { 8406, 10, -4 }, { 9818, 10, -4 }, { 727, 10, -4 }, { -7902, 10, -4 }, { -21722, 10, -4 }, { 21253, 10, -4 }, { 663, 10, -4 }, { 31404, 10, -4 }, { -21433, 10, -4 } }, z { { 338, 10, -3 }, { 3739, 10, -4 }, { 1246, 10, -4 }, { -3837, 10, -4 }, { -10064, 10, -4 }, { 7771, 10, -4 }, { -5249, 10, -4 }, { 28, 10, -2 }, { -2986, 10, -4 }, { -3165, 10, -4 }, { 1289, 10, -4 }, { 1469, 10, -4 }, { 3606, 10, -4 }, { 7395, 10, -4 }, { 785, 10, -3 }, { -10257, 10, -4 }, { -10001, 10, -4 }, { -16482, 10, -4 }, { -16575, 10, -4 }, { 13808, 10, -4 }, { 14323, 10, -4 }, { -2992, 10, -4 }, { 11259, 10, -4 }, { -3551, 10, -4 }, { -462, 10, -3 }, { -4956, 10, -4 }, { 708, 10, -3 }, { 1286, 10, -4 }, { 6775, 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 "0000288900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 192732, 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 { 25372, 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 { "10680689 15 17846494855317150894", "10912923 1 17894629267179515512", "11132069 177 18336551533933570396", "11315181 36 18187079581716887256", "12251169 10 18407762525429741100", "12500047 106 18338510846358392256", "13024252 1 14201398270674794397", "13214271 11 18272929418910738524", "13296909 8 18410854369296256621", "13897977 58 18410015476811684908", "14420673 8 18048878494947176034", "14445660 50 18334012766301969868", "15219456 202 17988650640457626910", "16945 1 18338537278262131415", "18186145 218 15697999661151895502", "19422 9 18114185259040071606", "200 152 15864063287045154718", "20279233 1 17846782897172276198", "20645464 45 17989491813817706847", "20645477 56 18340491066895202721", "20645477 70 13912587348247009680", "20828058 44 18335419058938089122", "20871998 184 18272658973684506639", "21065199 12 18342736326032560194", "21650355 55 18338237171358646363", "2297311 6 18271257079421588668", "2306618 200 18060425715804653745", "23380061 127 18409445903712562442", "23402539 116 18341324557492311527", "23402655 69 11023838270926712570", "23500284 214 18059581217770757465", "23557571 272 18201454557556445148", "2748010 2 17904226749448649973", "3086196 2 18410012182170770599", "57265010 4 18408039606823518264", "573450 72 18261103063605749746", "77779 3 18410855460956330362", "90316 7 17968375650220789036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2558, 10, -1 }, { 932, 10, -2 }, { 173, 10, -2 }, { 82, 10, -2 }, { 157, 10, -1 }, { 8, 10, -2 }, { -6, 10, -2 }, { 1, 10, -1 }, { 236, 10, -2 }, { -295, 10, -2 }, { 22, 10, -2 }, { 25, 10, -2 }, { -1, 10, -2 }, { 3, 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 { 51352, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1513, 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 "2010.05.05" }, value ivec { 1, 17, 2, 3, 7, 13, 8, 10, 12, 4, 6, 11, 15, 5, 9, 16, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "10 -0.15", "11 0.08", "12 0.08", "13 -0.15", "2 -0.53", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "5 0.14", "7 -0.14", "9 -0.15" } }, { 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 { 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 { "5", "1 1 donor", "1 2 donor", "1 8 hydrophobe", "4 3 4 5 6 hydrophobe", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 10 } } }