PC-Compounds ::= { { id { id cid 70628381 }, 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 }, element { p, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 2, 3, 11, 5, 12, 6, 7, 10, 8, 9, 8, 13, 9, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 11, below -1, 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 }, conformers { { x { { 24445, 10, -4 }, { 12307, 10, -4 }, { 29971, 10, -4 }, { -28054, 10, -4 }, { -926, 10, -4 }, { -21264, 10, -4 }, { -21279, 10, -4 }, { -77, 10, -2 }, { -7715, 10, -4 }, { -42554, 10, -4 }, { 36973, 10, -4 }, { 25796, 10, -4 }, { -26426, 10, -4 }, { -26461, 10, -4 }, { -2461, 10, -4 }, { -262, 10, -3 }, { -43813, 10, -4 }, { -47606, 10, -4 }, { -47605, 10, -4 }, { 34074, 10, -4 }, { 38041, 10, -4 }, { 46721, 10, -4 }, { 30314, 10, -4 }, { 29228, 10, -4 }, { 14911, 10, -4 } }, y { { -4621, 10, -4 }, { -5935, 10, -4 }, { 1, 10, 0 }, { 812, 10, -4 }, { -3719, 10, -4 }, { 8366, 10, -4 }, { -901, 10, -3 }, { 6103, 10, -4 }, { -11276, 10, -4 }, { 3235, 10, -4 }, { -14892, 10, -4 }, { 20937, 10, -4 }, { 1606, 10, -3 }, { -14965, 10, -4 }, { 12026, 10, -4 }, { -19037, 10, -4 }, { 10827, 10, -4 }, { 6661, 10, -4 }, { -5942, 10, -4 }, { -25436, 10, -4 }, { -11887, 10, -4 }, { -13917, 10, -4 }, { 30042, 10, -4 }, { 19774, 10, -4 }, { 22161, 10, -4 } }, z { { 4814, 10, -4 }, { -5882, 10, -4 }, { 469, 10, -4 }, { 1065, 10, -4 }, { -36, 10, -2 }, { -8494, 10, -4 }, { 8291, 10, -4 }, { -10827, 10, -4 }, { 5959, 10, -4 }, { 3553, 10, -4 }, { -3866, 10, -4 }, { 8519, 10, -4 }, { -14175, 10, -4 }, { 1576, 10, -3 }, { -1828, 10, -3 }, { 11606, 10, -4 }, { 11337, 10, -4 }, { -5542, 10, -4 }, { 6754, 10, -4 }, { -3606, 10, -4 }, { -14332, 10, -4 }, { 998, 10, -4 }, { 4467, 10, -4 }, { 18861, 10, -4 }, { 8246, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435B41D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 298118, 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 { 5074, 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 { "10608611 8 18408035208613781996", "10857977 72 17603302674140672085", "11132069 177 18040149647720473231", "11769659 78 12613041629932540353", "12162725 195 17917435297943281297", "12932764 1 18113609071570435810", "15219456 202 18409166632011779226", "15775835 57 17060051605413188272", "18175812 5 18409452492034347031", "18186145 218 18409161087108747317", "19026448 5 17703788128735795287", "20339313 130 18060143094456809382", "20528008 55 18333447664337753215", "20645464 45 18261383477298244170", "20645476 183 16200146646583544725", "20715346 28 18259701220170588046", "23402539 116 18343014455361473279", "23532345 42 17530966916640777133", "23559900 14 18040437689702400542", "3248919 1 16702310056787368830", "369184 2 18408036321126148263" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23907, 10, -2 }, { 673, 10, -2 }, { 157, 10, -2 }, { 1, 10, 0 }, { 3, 10, -2 }, { 51, 10, -2 }, { 4, 10, -2 }, { 21, 10, -2 }, { -75, 10, -2 }, { -152, 10, -2 }, { -29, 10, -2 }, { 8, 10, -2 }, { 12, 10, -2 }, { 91, 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 { 464446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 14, 6, 8, 5, 9, 11, 15, 1, 12, 4, 17, 3, 7, 16, 13, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 0.04", "10 0.14", "11 0.17", "12 0.28", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.18", "3 -0.38", "4 -0.14", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "1", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 12, 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 } } }