PC-Compounds ::= { { id { id cid 5280863 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 8, 9, 11, 28, 13, 29, 10, 15, 30, 21, 31, 8, 10, 13, 14, 11, 12, 11, 17, 18, 16, 15, 22, 16, 23, 19, 24, 20, 25, 21, 26, 21, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 30, 31 }, conformers { { x { { -1128, 10, -4 }, { 9956, 10, -4 }, { -4167, 10, -3 }, { -17783, 10, -4 }, { -43756, 10, -4 }, { 61825, 10, -4 }, { -21071, 10, -4 }, { -14764, 10, -4 }, { 6707, 10, -4 }, { -12811, 10, -4 }, { 1879, 10, -4 }, { 2115, 10, -3 }, { -35018, 10, -4 }, { -22377, 10, -4 }, { -36304, 10, -4 }, { -4261, 10, -3 }, { 2804, 10, -3 }, { 27935, 10, -4 }, { 41709, 10, -4 }, { 41603, 10, -4 }, { 4849, 10, -3 }, { -17487, 10, -4 }, { -53467, 10, -4 }, { 22887, 10, -4 }, { 22701, 10, -4 }, { 46958, 10, -4 }, { 46831, 10, -4 }, { 19285, 10, -4 }, { -35413, 10, -4 }, { -53183, 10, -4 }, { 64954, 10, -4 } }, y { { -8909, 10, -4 }, { 26247, 10, -4 }, { 17646, 10, -4 }, { 28281, 10, -4 }, { -29789, 10, -4 }, { -8694, 10, -4 }, { 4928, 10, -4 }, { -7494, 10, -4 }, { 2523, 10, -4 }, { 17099, 10, -4 }, { 15082, 10, -4 }, { -408, 10, -4 }, { 5761, 10, -4 }, { -19185, 10, -4 }, { -18396, 10, -4 }, { -5947, 10, -4 }, { -1705, 10, -4 }, { -1896, 10, -4 }, { -4487, 10, -4 }, { -4681, 10, -4 }, { -5974, 10, -4 }, { -28895, 10, -4 }, { -5315, 10, -4 }, { -578, 10, -4 }, { -92, 10, -3 }, { -5474, 10, -4 }, { -5832, 10, -4 }, { 23567, 10, -4 }, { 2505, 10, -3 }, { -27393, 10, -4 }, { -9249, 10, -4 } }, z { { -17, 10, -4 }, { -191, 10, -4 }, { 25, 10, -4 }, { -53, 10, -4 }, { -5, 10, -4 }, { -53, 10, -4 }, { 12, 10, -4 }, { 2, 10, -4 }, { 98, 10, -4 }, { -3, 10, -4 }, { 25, 10, -4 }, { 59, 10, -4 }, { 19, 10, -4 }, { -8, 10, -4 }, { 1, 10, -4 }, { 15, 10, -4 }, { 1212, 10, -3 }, { -12039, 10, -4 }, { 12083, 10, -4 }, { -12076, 10, -4 }, { -14, 10, -4 }, { -22, 10, -4 }, { 2, 10, -3 }, { 21628, 10, -4 }, { -2152, 10, -3 }, { 21548, 10, -4 }, { -21531, 10, -4 }, { -186, 10, -4 }, { 71, 10, -4 }, { 3, 10, -4 }, { 914, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050945F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 636634, 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 { 45701, 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 { "10062212 137 18259704501815817475", "10319926 262 18198039440708472114", "10411042 1 18266459996136868551", "10493431 412 18054800477274442545", "10616163 171 18411139112664406262", "11046707 91 18409730677123910171", "11370993 144 16916517955761329203", "11543360 7 15719391793172269227", "12107183 9 17541371342140675274", "12236239 1 17749392534061481470", "12363563 72 18339086002704009255", "12553582 1 18335417984827221099", "13140716 1 18340488962783208193", "13288520 33 18410856568303811111", "13675066 3 17917989503163926634", "13862211 1 18411135875018635839", "14386348 63 17917994953962754494", "14790565 3 17907586822313171969", "15042514 8 18410016533441990531", "15196674 1 18410575127634143204", "15536298 74 18268991053969707425", "16752209 62 18261663818488179675", "16945 1 18410573947008695237", "17492 89 17979916334999118719", "17804303 29 18413387644160661329", "18222031 100 18270674402272329287", "19141452 34 17846780749752405951", "200 152 16588024589466838308", "20028762 73 17985829461378751375", "21033648 29 17203314598809963442", "21065201 7 18341611465349671010", "21267235 1 18408891762974708547", "221490 88 18191593162225813571", "2297311 6 18341902883091139510", "23366157 5 17970347246368186860", "23402539 116 18409726249144594518", "23557571 272 18201721691948635868", "23559900 14 18271250400689538198", "25147074 1 18264787600074730613", "2748010 2 18267295620510030677", "3004659 81 18113614624936730478", "312423 11 18190190164135409397", "335352 9 18410291424544975637", "4214541 1 18410855451569901696", "474 4 17024325213363864316", "5104073 3 18342177807789199753", "559249 180 18261388901826549970", "573450 72 18260823774456318682", "59755656 215 18267868281237107870", "602551 16 18412822482673668010", "67856867 119 18260834856110609924", "7364860 26 18054791946941650728", "7495541 125 18130786776881943360", "77492 1 17676211226149614980", "7970288 3 18338515373228633302", "8863177 126 17536044590725800739", "9709674 26 18120654892652843899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1055, 10, -2 }, { 24, 10, -1 }, { 89, 10, -2 }, { 748, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { -496, 10, -2 }, { 1, 10, -2 }, { -33, 10, -1 }, { -1, 10, -2 }, { 105, 10, -2 }, { -1, 10, -1 }, { 1, 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 { 889871, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2089, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.16", "10 0.47", "11 0.09", "12 0.03", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 0.09", "8 0.08", "9 0.05" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 9 10 11 rings", "6 12 17 18 19 20 21 rings", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 21, 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 126 } } }