PC-Compounds ::= { { id { id cid 57036806 }, 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 }, element { s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 15, 12, 13, 11, 24, 10, 25, 14, 26, 17, 8, 13, 15, 16, 15, 17, 27, 11, 12, 19, 13, 18, 14, 20, 21, 22, 23, 17, 28 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 18, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 7, below 21, 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, 25, 26, 27, 28 }, conformers { { x { { 21243, 10, -4 }, { -14375, 10, -4 }, { -19558, 10, -4 }, { -13721, 10, -4 }, { -34287, 10, -4 }, { 41036, 10, -4 }, { 7311, 10, -4 }, { 6888, 10, -4 }, { 3108, 10, -3 }, { -21059, 10, -4 }, { -1179, 10, -3 }, { -2564, 10, -3 }, { -5551, 10, -4 }, { -30267, 10, -4 }, { 19595, 10, -4 }, { 17803, 10, -4 }, { 31291, 10, -4 }, { -4412, 10, -4 }, { -29553, 10, -4 }, { -3351, 10, -3 }, { -4874, 10, -4 }, { -3873, 10, -3 }, { -22156, 10, -4 }, { -13437, 10, -4 }, { -10539, 10, -4 }, { -37233, 10, -4 }, { 3999, 10, -3 }, { 17578, 10, -4 } }, y { { 2644, 10, -3 }, { -447, 10, -4 }, { 26425, 10, -4 }, { -6254, 10, -4 }, { -19825, 10, -4 }, { -17105, 10, -4 }, { 3558, 10, -4 }, { -9714, 10, -4 }, { 3028, 10, -4 }, { 3603, 10, -4 }, { 14836, 10, -4 }, { -1828, 10, -4 }, { 9595, 10, -4 }, { -16283, 10, -4 }, { 10292, 10, -4 }, { -16173, 10, -4 }, { -10147, 10, -4 }, { 17468, 10, -4 }, { 6813, 10, -4 }, { 4572, 10, -4 }, { 17403, 10, -4 }, { -17684, 10, -4 }, { -23066, 10, -4 }, { 33348, 10, -4 }, { -2125, 10, -4 }, { -29088, 10, -4 }, { 7799, 10, -4 }, { -2677, 10, -3 } }, z { { -9003, 10, -4 }, { -10512, 10, -4 }, { 4769, 10, -4 }, { 18957, 10, -4 }, { -148, 10, -2 }, { 4042, 10, -4 }, { -3059, 10, -4 }, { 675, 10, -4 }, { -2027, 10, -4 }, { 118, 10, -2 }, { 7647, 10, -4 }, { -1681, 10, -4 }, { -5248, 10, -4 }, { -1667, 10, -4 }, { -4504, 10, -4 }, { 2905, 10, -4 }, { 1707, 10, -4 }, { 15296, 10, -4 }, { 1791, 10, -3 }, { -5874, 10, -4 }, { -12874, 10, -4 }, { 5126, 10, -4 }, { 1167, 10, -4 }, { 1739, 10, -4 }, { 27166, 10, -4 }, { -14494, 10, -4 }, { -3044, 10, -4 }, { 5892, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0366500600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 45435, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 65999, 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 { "11578080 2 17773009021471666817", "11769659 78 18412538833958072382", "12251169 10 18267311936499847104", "12423570 1 12712890015817147721", "12696612 119 18336841792387517548", "13024252 1 17459199503689265649", "13764800 53 15697730211598479723", "14178342 30 18267293236560413210", "14965852 173 18339644434467515954", "15099037 8 18411979169612304502", "15375462 189 18055640770297933007", "15852999 172 17315629866248256488", "16945 1 18335151928577231672", "17841504 4 18261684705125253576", "18186145 218 16950831583766497967", "19433438 48 18341331089526074170", "200 152 18410285930448672287", "20645477 70 18187918555811671215", "21501502 16 18335993003485951500", "21524375 3 17901956236109917889", "21634736 98 18339080514057662638", "22112679 90 17916598655720677729", "23388829 49 18411139164303870372", "23419403 2 17253928481953940376", "23526113 38 17824251829639910875", "23557571 272 17203335468151064640", "2748010 2 18262795152003379540", "69090 78 18194402191460823049", "6992083 37 18196097642353323008", "77492 1 18129954475863778973" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30941, 10, -2 }, { 578, 10, -2 }, { 256, 10, -2 }, { 116, 10, -2 }, { 146, 10, -2 }, { 103, 10, -2 }, { 13, 10, -2 }, { -282, 10, -2 }, { -63, 10, -2 }, { 76, 10, -2 }, { -21, 10, -2 }, { -9, 10, -1 }, { -9, 10, -2 }, { -139, 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 { 63778, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 9, 21, 22, 4, 24, 8, 12, 6, 19, 7, 23, 25, 11, 3, 5, 20, 15, 13, 17, 10, 2, 16, 14, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.38", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.5", "16 0.39", "17 0.63", "2 -0.56", "24 0.4", "25 0.4", "26 0.4", "27 0.37", "28 0.06", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.3", "8 -0.51", "9 -0.49" } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "5 2 10 11 12 13 rings", "6 7 8 9 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }