PC-Compounds ::= { { id { id cid 12313426 }, 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 }, element { cl, cl, cl, cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18 }, aid2 { 12, 13, 14, 14, 15, 16, 17, 18, 19, 11, 12, 15, 20, 13, 16, 21, 14, 18, 14, 19, 17, 22, 17, 23, 24, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 16, bottom 13, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 14, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 10, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 17, bottom 11, below 23, parity counterclockwise, 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 }, conformers { { x { { 928, 10, -3 }, { 9276, 10, -4 }, { 25125, 10, -4 }, { -3055, 10, -4 }, { -24211, 10, -4 }, { -24204, 10, -4 }, { -42592, 10, -4 }, { 29447, 10, -4 }, { 29452, 10, -4 }, { -4656, 10, -4 }, { -4654, 10, -4 }, { 8255, 10, -4 }, { 8255, 10, -4 }, { 935, 10, -3 }, { -18486, 10, -4 }, { -18485, 10, -4 }, { -27317, 10, -4 }, { 1961, 10, -3 }, { 19612, 10, -4 }, { -353, 10, -3 }, { -3524, 10, -4 }, { -1855, 10, -3 }, { -1855, 10, -3 }, { -29818, 10, -4 } }, y { { 27628, 10, -4 }, { -27624, 10, -4 }, { 8, 10, -4 }, { 2, 10, -4 }, { 26988, 10, -4 }, { -26989, 10, -4 }, { -5, 10, -4 }, { 17156, 10, -4 }, { -17166, 10, -4 }, { 7893, 10, -4 }, { -7891, 10, -4 }, { 11264, 10, -4 }, { -11261, 10, -4 }, { 3, 10, -4 }, { 12001, 10, -4 }, { -12003, 10, -4 }, { 0, 10, 0 }, { 6706, 10, -4 }, { -6709, 10, -4 }, { 11338, 10, -4 }, { -11337, 10, -4 }, { 14037, 10, -4 }, { -14043, 10, -4 }, { 1, 10, -4 } }, z { { -7966, 10, -4 }, { -7978, 10, -4 }, { -21724, 10, -4 }, { -25438, 10, -4 }, { 8869, 10, -4 }, { 8879, 10, -4 }, { -4407, 10, -4 }, { 16178, 10, -4 }, { 16159, 10, -4 }, { 6295, 10, -4 }, { 6295, 10, -4 }, { -1892, 10, -4 }, { -1897, 10, -4 }, { -12657, 10, -4 }, { 1113, 10, -4 }, { 1118, 10, -4 }, { 4657, 10, -4 }, { 7201, 10, -4 }, { 7195, 10, -4 }, { 16688, 10, -4 }, { 16688, 10, -4 }, { -9596, 10, -4 }, { -9591, 10, -4 }, { 15343, 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 "00BBE35200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 899838, 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 { 10204, 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 { "10863032 1 18339350972010326602", "10948715 1 17703219745179447520", "11578080 2 17604691305956277468", "12011746 2 18410566267422300358", "12326174 3 15502667039241614436", "12423570 1 17483410994350765570", "12633257 1 17980186501067846800", "13134695 92 18041823056846319237", "13140716 1 18267028443336692779", "13538477 17 18187376462213949955", "14142880 1 16262586962795408352", "14178342 30 18408603686232032489", "14181834 199 17677065528987654574", "14817 1 16388474576113111780", "15375462 478 18200856418714291457", "16945 1 18338529589859234259", "1813 80 17024876940319963778", "20511035 2 18130512933223503381", "20559304 39 18187089472340897857", "21524375 3 17488732510396796640", "22112679 90 18189909603612433320", "2334 1 17907024220161449923", "23402539 116 18268407076383535687", "23419403 2 17681237059181926134", "23526113 38 17630635365113359398", "23557571 272 18128262379335345571", "23559900 14 18411991277510156086", "2748010 2 18125735722957755187", "3286 77 18337097960989515907", "7364860 26 18201157659204442226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40784, 10, -2 }, { 492, 10, -2 }, { 298, 10, -2 }, { 189, 10, -2 }, { 29, 10, -1 }, { 0, 10, 0 }, { -101, 10, -2 }, { 0, 10, 0 }, { 131, 10, -2 }, { 32, 10, -2 }, { 65, 10, -2 }, { -132, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 804539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2417, 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 "2010.07.16" }, 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 { "15", "1 -0.29", "12 0.43", "13 0.43", "14 0.58", "15 0.29", "16 0.29", "17 0.29", "2 -0.29", "3 -0.29", "4 -0.29", "5 -0.29", "6 -0.29", "7 -0.29", "8 -0.14", "9 -0.14" } }, { 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 { 8, 10, -1 } }, { 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 { "2", "5 10 11 15 16 17 rings", "7 10 11 12 13 14 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }