PC-Compounds ::= { { id { id cid 95004 }, 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 { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 15, 6, 6, 16, 15, 16, 23, 12, 16, 24, 25, 9, 10, 11, 15, 17, 18, 13, 19, 14, 20, 13, 14, 21, 22 }, order { double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 2153, 10, -3 }, { -48561, 10, -4 }, { -45174, 10, -4 }, { 45014, 10, -4 }, { 3185, 10, -3 }, { -41218, 10, -4 }, { 50717, 10, -4 }, { -2252, 10, -4 }, { 11736, 10, -4 }, { -1046, 10, -3 }, { -673, 10, -3 }, { -2803, 10, -3 }, { -23417, 10, -4 }, { -19686, 10, -4 }, { 21999, 10, -4 }, { 42681, 10, -4 }, { 14413, 10, -4 }, { 12114, 10, -4 }, { -6956, 10, -4 }, { -294, 10, -4 }, { -29634, 10, -4 }, { -22937, 10, -4 }, { 31243, 10, -4 }, { 48623, 10, -4 }, { 58995, 10, -4 } }, y { { 14211, 10, -4 }, { 5165, 10, -4 }, { -16137, 10, -4 }, { 9, 10, -3 }, { -2497, 10, -4 }, { -423, 10, -3 }, { -15338, 10, -4 }, { 4442, 10, -4 }, { 7561, 10, -4 }, { 14752, 10, -4 }, { -8691, 10, -4 }, { -1297, 10, -4 }, { 11867, 10, -4 }, { -11576, 10, -4 }, { 706, 10, -3 }, { -5382, 10, -4 }, { 853, 10, -4 }, { 17656, 10, -4 }, { 25034, 10, -4 }, { -16764, 10, -4 }, { 20128, 10, -4 }, { -21946, 10, -4 }, { -7901, 10, -4 }, { -19734, 10, -4 }, { -18553, 10, -4 } }, z { { -8218, 10, -4 }, { -8512, 10, -4 }, { -4434, 10, -4 }, { -14769, 10, -4 }, { 435, 10, -3 }, { -4601, 10, -4 }, { 1275, 10, -4 }, { 8291, 10, -4 }, { 12914, 10, -4 }, { 3945, 10, -4 }, { 844, 10, -3 }, { -238, 10, -4 }, { -342, 10, -4 }, { 4152, 10, -4 }, { 1755, 10, -4 }, { -4008, 10, -4 }, { 21169, 10, -4 }, { 17212, 10, -4 }, { 3808, 10, -4 }, { 11823, 10, -4 }, { -3699, 10, -4 }, { 4366, 10, -4 }, { 12935, 10, -4 }, { 10173, 10, -4 }, { -3631, 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 "0001731C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 410559, 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 { 40732, 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 { "11031198 65 14707200020209697128", "12032990 46 18270678783444458699", "12596602 18 12391508689509300679", "12670543 26 18337662036941774221", "12892183 10 11311786093880260653", "13288520 33 18202283576364805560", "13675066 3 12967141518352489313", "13690532 89 18411981347450880482", "13897977 58 9511452334201815842", "14252887 29 15123516891385464076", "14341114 328 11095876060722654798", "14445660 50 9727629497219203728", "14911166 2 18186800279191879225", "14993402 34 17603302656823737209", "17834072 8 18409440376337546701", "17870717 6 18342469118283150863", "18186145 218 17531236305642904825", "19050596 39 11024103231553567012", "19862831 5 17676204675849787104", "200 152 17846779602510321307", "20374829 77 18272084994012157287", "20432913 95 15985106301474901358", "204376 136 11602536524686379465", "20645476 183 17313383465409143627", "20645477 70 17988644142145519486", "20671657 53 18342179960100817632", "20871999 31 18335143063844204764", "21119208 17 18113054939116074024", "21637258 2 16629949024011462343", "22713019 99 18272931635034813155", "22926399 37 15502375629741979629", "231179 274 14056720153935737204", "23402539 116 18341328899066372621", "23402655 69 17385447626636377804", "23403322 49 18273216361444172138", "23559900 14 18340482365750397296", "26918003 58 14979953670678128111", "3004659 81 18187645761523028306", "3286 77 17561360712019461473", "32948 21 18187642479381738340", "4990 188 18410006658911308867", "76465 3 17775275101702840751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29085, 10, -2 }, { 995, 10, -2 }, { 147, 10, -2 }, { 104, 10, -2 }, { 341, 10, -2 }, { 7, 10, -2 }, { 2, 10, -2 }, { 399, 10, -2 }, { 384, 10, -2 }, { -27, 10, -2 }, { -3, 10, -2 }, { 44, 10, -2 }, { -1, 10, -1 }, { -7, 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 { 605973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1649, 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 "2012.02.08" }, value ivec { 2, 18, 7, 11, 3, 20, 6, 15, 4, 9, 8, 17, 5, 14, 13, 16, 10, 19, 1, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.13", "13 -0.15", "14 -0.15", "15 0.57", "16 0.69", "19 0.15", "2 -0.52", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.37", "25 0.37", "3 -0.52", "4 -0.57", "5 -0.49", "6 0.91", "7 -0.8", "8 -0.14", "9 0.2" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 5 } } }