PC-Compounds ::= { { id { id cid 71312948 }, 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, 30 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 8, value 13 }, { aid 9, value 13 }, { aid 10, value 13 }, { aid 11, value 13 }, { aid 12, value 13 }, { aid 13, value 13 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 8, 24, 10, 25, 12, 26, 13, 27, 14, 9, 14, 23, 9, 10, 16, 12, 17, 11, 18, 13, 19, 20, 21, 22, 15, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 12, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 9, below 20, parity any, 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, 29, 30 }, conformers { { x { { 13436, 10, -4 }, { -11395, 10, -4 }, { 16699, 10, -4 }, { -2306, 10, -4 }, { 39523, 10, -4 }, { -35488, 10, -4 }, { -14806, 10, -4 }, { -138, 10, -3 }, { -756, 10, -3 }, { 10197, 10, -4 }, { 20133, 10, -4 }, { 3482, 10, -4 }, { 3088, 10, -3 }, { -28168, 10, -4 }, { -33247, 10, -4 }, { 2349, 10, -4 }, { -14863, 10, -4 }, { 6258, 10, -4 }, { 25166, 10, -4 }, { 8226, 10, -4 }, { 26407, 10, -4 }, { 36753, 10, -4 }, { -9624, 10, -4 }, { -18407, 10, -4 }, { 20527, 10, -4 }, { 3602, 10, -4 }, { 46256, 10, -4 }, { -26952, 10, -4 }, { -43489, 10, -4 }, { -33132, 10, -4 } }, y { { -11629, 10, -4 }, { 21265, 10, -4 }, { 2509, 10, -3 }, { -25887, 10, -4 }, { -10231, 10, -4 }, { 3284, 10, -4 }, { -4929, 10, -4 }, { 11575, 10, -4 }, { -2429, 10, -4 }, { 1256, 10, -3 }, { 1026, 10, -4 }, { -12867, 10, -4 }, { 683, 10, -4 }, { -1825, 10, -4 }, { -5686, 10, -4 }, { 13944, 10, -4 }, { -322, 10, -3 }, { 12521, 10, -4 }, { 197, 10, -3 }, { -11469, 10, -4 }, { -862, 10, -4 }, { 9914, 10, -4 }, { -871, 10, -3 }, { 20381, 10, -4 }, { 25108, 10, -4 }, { -31678, 10, -4 }, { -10278, 10, -4 }, { -1225, 10, -4 }, { -2076, 10, -4 }, { -16573, 10, -4 } }, z { { -277, 10, -4 }, { -5501, 10, -4 }, { -483, 10, -4 }, { -10379, 10, -4 }, { 7656, 10, -4 }, { -3005, 10, -4 }, { 3806, 10, -4 }, { -8484, 10, -4 }, { -8512, 10, -4 }, { 1509, 10, -4 }, { -591, 10, -4 }, { -10465, 10, -4 }, { 10232, 10, -4 }, { 5431, 10, -4 }, { 19064, 10, -4 }, { -18534, 10, -4 }, { -16662, 10, -4 }, { 1174, 10, -3 }, { -1031, 10, -3 }, { -20264, 10, -4 }, { 20109, 10, -4 }, { 10322, 10, -4 }, { 11688, 10, -4 }, { -12181, 10, -4 }, { -9422, 10, -4 }, { -15486, 10, -4 }, { 14671, 10, -4 }, { 26817, 10, -4 }, { 20345, 10, -4 }, { 2008, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440263400000001" }, { 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 { 292362, 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 { 60959, 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 { "10219947 1 18341895181761129450", "11086676 242 18335423486733055280", "11132069 177 18272929418747285934", "11471102 22 18336838553839543795", "11680611 10 18050289459563006550", "11769659 78 16153423960854847402", "12202030 40 15937509619781753122", "12251169 10 18411420647828324219", "12423570 1 9362491581007277574", "124424 183 17967245386874443351", "13172582 1 18342170089938553454", "14617773 55 17698708539117542822", "15309172 13 18343863311933216766", "15502708 68 18130793308789072879", "16945 1 18412832386356283287", "20511035 2 18117288162009680165", "20871998 184 18266728104837438844", "21029758 27 18261112959316102532", "21061003 4 18343017749058349544", "228727 97 11097845260040885846", "23402539 116 18335127680051715293", "2748010 2 18125435302890682918", "3250762 1 17549545102369160734", "449060 23 13984659248040414794", "568465 68 18343585126874964601", "81228 2 17828781542494789901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2685, 10, -1 }, { 52, 10, -1 }, { 206, 10, -2 }, { 127, 10, -2 }, { 6, 10, -1 }, { 33, 10, -2 }, { -33, 10, -2 }, { -74, 10, -2 }, { -302, 10, -2 }, { -64, 10, -2 }, { 66, 10, -2 }, { 56, 10, -2 }, { -35, 10, -2 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 535797, 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 { 1557, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 10, 13, 8, 4, 7, 9, 3, 11, 12, 2, 5 } } } } }, 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 { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { 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 { 42, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 6, covalent-unit 1, tautomers 2 } } }