PC-Compounds ::= { { id { id cid 3772821 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 12, 22, 14, 14, 7, 8, 16, 6, 7, 10, 8, 9, 11, 15, 14, 17, 18, 12, 19, 13, 20, 13, 21 }, order { single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -30002, 10, -4 }, { 34088, 10, -4 }, { 28537, 10, -4 }, { -172, 10, -3 }, { -3273, 10, -4 }, { 10047, 10, -4 }, { -10447, 10, -4 }, { 10689, 10, -4 }, { 21239, 10, -4 }, { -9933, 10, -4 }, { -24004, 10, -4 }, { -23494, 10, -4 }, { -30402, 10, -4 }, { 28675, 10, -4 }, { 18845, 10, -4 }, { -4134, 10, -4 }, { 28317, 10, -4 }, { 17628, 10, -4 }, { -4576, 10, -4 }, { -29389, 10, -4 }, { -40937, 10, -4 }, { -23754, 10, -4 } }, y { { -23325, 10, -4 }, { 57, 10, -3 }, { -20698, 10, -4 }, { 23614, 10, -4 }, { 1685, 10, -4 }, { 5935, 10, -4 }, { 12969, 10, -4 }, { 19463, 10, -4 }, { -2556, 10, -4 }, { -10714, 10, -4 }, { 12469, 10, -4 }, { -11364, 10, -4 }, { 62, 10, -4 }, { -8111, 10, -4 }, { 26518, 10, -4 }, { 33117, 10, -4 }, { 323, 10, -3 }, { -10733, 10, -4 }, { -19647, 10, -4 }, { 21358, 10, -4 }, { -605, 10, -4 }, { -30175, 10, -4 } }, z { { 671, 10, -4 }, { -9556, 10, -4 }, { -3243, 10, -4 }, { -97, 10, -3 }, { 2835, 10, -4 }, { 5488, 10, -4 }, { -1198, 10, -4 }, { 3057, 10, -4 }, { 10043, 10, -4 }, { 3478, 10, -4 }, { -4631, 10, -4 }, { 77, 10, -4 }, { -3913, 10, -4 }, { -2139, 10, -4 }, { 3828, 10, -4 }, { -3422, 10, -4 }, { 16101, 10, -4 }, { 16387, 10, -4 }, { 6572, 10, -4 }, { -774, 10, -3 }, { -6527, 10, -4 }, { 361, 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 "0039919500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 215643, 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 { 4074, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 71 18410304605145674220", "11127187 94 18337395924350996351", "11206711 2 18260254253345138501", "14128692 85 18336267928510837797", "14911166 2 18336535028748882797", "15001771 113 18340211881167625177", "161256 15 18265330801283007401", "16945 1 18336815391049560217", "17990270 104 18266171910503421321", "19591789 44 17548139931241933465", "20201158 50 18342172237427625590", "20645476 183 17605275073431149811", "20645477 70 17832412469466656543", "20871998 22 18339358672860340435", "20871999 31 18334296465676114255", "21501502 16 18337674229853027129", "22213442 358 18411701032041454124", "22721475 48 18272090461352576830", "22802520 49 18270677571752140570", "2334 1 18192141805759372353", "23552423 10 18115302409750554425", "23557571 272 18129658570498671296", "23559900 14 18268701707304269946", "238 59 14384306827170883598", "2748010 2 18264191673188135865", "6333272 397 9223224152678256351", "7364860 26 18125157392399743704", "81228 2 18267017263236706024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26552, 10, -2 }, { 51, 10, -1 }, { 227, 10, -2 }, { 8, 10, -1 }, { 115, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { -252, 10, -2 }, { -104, 10, -2 }, { -48, 10, -2 }, { -5, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { 39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 581642, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1448, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.91", "15 0.15", "16 0.27", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.45", "3 -0.9", "4 0.03", "6 -0.18", "7 -0.15", "8 -0.3", "9 0.07" } }, { 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 { 2, 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 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 14 anion", "5 4 5 6 7 8 rings", "6 5 7 10 11 12 13 rings" } } }, count { heavy-atom 14, 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 8 } } }