PC-Compounds ::= { { id { id cid 7570 }, 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, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 18, 19, 16, 18, 17, 19, 6, 7, 20, 21, 8, 10, 9, 11, 12, 22, 13, 23, 14, 24, 15, 25, 16, 26, 17, 27, 16, 28, 17, 29 }, order { double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { 43383, 10, -4 }, { -43409, 10, -4 }, { 47612, 10, -4 }, { -47635, 10, -4 }, { -8, 10, -4 }, { 12696, 10, -4 }, { -12512, 10, -4 }, { 1834, 10, -3 }, { -18359, 10, -4 }, { 18348, 10, -4 }, { -18367, 10, -4 }, { 30038, 10, -4 }, { -30059, 10, -4 }, { 30047, 10, -4 }, { -30068, 10, -4 }, { 35891, 10, -4 }, { -35913, 10, -4 }, { 45493, 10, -4 }, { -45517, 10, -4 }, { 54, 10, -4 }, { 44, 10, -4 }, { 13864, 10, -4 }, { -13912, 10, -4 }, { 1388, 10, -3 }, { -1393, 10, -3 }, { 34514, 10, -4 }, { -34534, 10, -4 }, { 34531, 10, -4 }, { -34553, 10, -4 } }, y { { -30756, 10, -4 }, { -30749, 10, -4 }, { -758, 10, -3 }, { -7572, 10, -4 }, { 23373, 10, -4 }, { 1511, 10, -3 }, { 15244, 10, -4 }, { 11434, 10, -4 }, { 11437, 10, -4 }, { 11454, 10, -4 }, { 11458, 10, -4 }, { 3836, 10, -4 }, { 3841, 10, -4 }, { 3858, 10, -4 }, { 3864, 10, -4 }, { 47, 10, -4 }, { 54, 10, -4 }, { -1918, 10, -3 }, { -19172, 10, -4 }, { 30155, 10, -4 }, { 30155, 10, -4 }, { 14346, 10, -4 }, { 1433, 10, -3 }, { 1438, 10, -3 }, { 14365, 10, -4 }, { 946, 10, -4 }, { 951, 10, -4 }, { 983, 10, -4 }, { 99, 10, -3 } }, z { { 23, 10, -4 }, { -23, 10, -4 }, { -9, 10, -4 }, { 8, 10, -4 }, { 0, 10, 0 }, { -9, 10, -4 }, { 1, 10, -3 }, { -12089, 10, -4 }, { 12089, 10, -4 }, { 12072, 10, -4 }, { -12071, 10, -4 }, { -12088, 10, -4 }, { 12087, 10, -4 }, { 12073, 10, -4 }, { -12073, 10, -4 }, { -6, 10, -4 }, { 7, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { 8648, 10, -4 }, { -8649, 10, -4 }, { -21545, 10, -4 }, { 21574, 10, -4 }, { 21527, 10, -4 }, { -21556, 10, -4 }, { -21563, 10, -4 }, { 21562, 10, -4 }, { 21549, 10, -4 }, { -21548, 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 "00001D9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 494537, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20298, 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 { "10042902 136 18267878198569704534", "10498660 4 12179841714667342367", "10968037 57 18408324393552459779", "11796584 16 18192989327555973518", "12363563 72 18409733962568553033", "12633257 1 15697710497397799785", "12824470 246 18271528593989526816", "13103583 49 17917161506546901881", "13965767 371 12103578462909994616", "14123255 52 9223230753916389728", "1420 369 18412827967014426550", "14848178 5 18410567388087297026", "15163728 17 12902085558968944547", "15342168 16 9295292729179636489", "15352361 1 18410575088968966011", "15475509 35 17769656735352106691", "17834072 32 9079114466423897182", "17959699 21 8430314636631925670", "18186145 218 13840253819571747453", "18915474 69 18187650244598122492", "193927 3 18202010961974230909", "20281475 54 18410862057198441636", "20645477 70 17967533510207652172", "21713013 43 17822002112531949501", "22620623 9 17241312591400863085", "22646028 28 18410857663446631489", "23403322 49 18335983077731874613", "23503953 91 15195562429028302633", "23503958 8 18271810090119184145", "23559900 14 18409439310806485417", "27216 239 10663803196621763389", "2838139 119 8646495097967906227", "316301 35 18411975858720475458", "3286 77 18273215313271861040", "3472631 163 8358264730875536787", "38570 142 13900766636296907266", "4028521 119 12179838407711504749", "4259306 186 18333733519885778223", "44062 13 18260259738329644303", "463206 1 18333733532971666827", "5104073 3 17846782901098173785", "59755656 520 18050561842838399789", "76465 3 18410856559639977952", "7808743 9 8862649197036995990", "7970288 3 18410575084663838947", "960060 61 17531525503023503117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36931, 10, -2 }, { 107, 10, -1 }, { 268, 10, -2 }, { 125, 10, -2 }, { 3, 10, -2 }, { 231, 10, -2 }, { 0, 10, 0 }, { 973, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -46, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 802716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 199, 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, 17, 20, 32, 31, 29, 9, 7, 18, 4, 21, 23, 24, 28, 27, 25, 6, 22, 8, 19, 2, 5, 30, 11, 10, 3, 12, 15, 13, 14, 26, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.49", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 0.18", "18 0.79", "19 0.79", "2 -0.49", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "4 -0.48", "5 0.29", "6 -0.14", "7 -0.14", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 3 acceptor", "1 4 acceptor", "6 6 8 10 12 14 16 rings", "6 7 9 11 13 15 17 rings" } } }, count { heavy-atom 19, 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 1 } } }