PC-Compounds ::= { { id { id cid 69517747 }, 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, 31 }, element { f, f, f, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 14, 14, 15, 15, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 13, 13, 13, 8, 11, 16, 19, 16, 17, 31, 9, 13, 21, 12, 16, 11, 12, 14, 15, 22, 18, 23, 17, 24, 18, 25, 20, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 13, below 21, 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, 31 }, conformers { { x { { -7763, 10, -4 }, { -22259, 10, -4 }, { -1386, 10, -4 }, { 6672, 10, -4 }, { -30412, 10, -4 }, { -25131, 10, -4 }, { 53533, 10, -4 }, { -6509, 10, -4 }, { -8552, 10, -4 }, { 15061, 10, -4 }, { 16992, 10, -4 }, { 1537, 10, -4 }, { -9554, 10, -4 }, { 26181, 10, -4 }, { 2991, 10, -3 }, { -22172, 10, -4 }, { 40946, 10, -4 }, { 39084, 10, -4 }, { -44173, 10, -4 }, { -52007, 10, -4 }, { -13122, 10, -4 }, { 15, 10, -3 }, { 24933, 10, -4 }, { 31308, 10, -4 }, { 4765, 10, -3 }, { -45038, 10, -4 }, { -48085, 10, -4 }, { -51077, 10, -4 }, { -48089, 10, -4 }, { -62595, 10, -4 }, { 52957, 10, -4 } }, y { { -30131, 10, -4 }, { -1676, 10, -3 }, { -16424, 10, -4 }, { -9908, 10, -4 }, { 5592, 10, -4 }, { 19888, 10, -4 }, { -379, 10, -3 }, { -7241, 10, -4 }, { 6644, 10, -4 }, { 10011, 10, -4 }, { -2141, 10, -4 }, { 14915, 10, -4 }, { -17903, 10, -4 }, { 17473, 10, -4 }, { -6741, 10, -4 }, { 11635, 10, -4 }, { 714, 10, -4 }, { 12801, 10, -4 }, { 946, 10, -3 }, { 1906, 10, -4 }, { -8898, 10, -4 }, { 24953, 10, -4 }, { 26969, 10, -4 }, { -16151, 10, -4 }, { 18668, 10, -4 }, { 2024, 10, -3 }, { 7076, 10, -4 }, { -8898, 10, -4 }, { 405, 10, -3 }, { 4621, 10, -4 }, { -12284, 10, -4 } }, z { { -887, 10, -4 }, { -10248, 10, -4 }, { -16636, 10, -4 }, { 9647, 10, -4 }, { 5898, 10, -4 }, { -11528, 10, -4 }, { 6179, 10, -4 }, { 4415, 10, -4 }, { -97, 10, -3 }, { -1545, 10, -4 }, { 5104, 10, -4 }, { -3836, 10, -4 }, { -6101, 10, -4 }, { -5609, 10, -4 }, { 7764, 10, -4 }, { -3033, 10, -4 }, { 3639, 10, -4 }, { -3051, 10, -4 }, { 5138, 10, -4 }, { 1566, 10, -3 }, { 12991, 10, -4 }, { -7685, 10, -4 }, { -10757, 10, -4 }, { 13031, 10, -4 }, { -626, 10, -3 }, { 6899, 10, -4 }, { -4816, 10, -4 }, { 14134, 10, -4 }, { 25658, 10, -4 }, { 15355, 10, -4 }, { 10882, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0424C1B300000001" }, { 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 { 4535, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25402, 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 { "10922049 32 18411424981555723283", "12403814 3 18259981587415274301", "12592029 89 18338242565510802178", "12715332 25 18413668002561646624", "13140716 1 18339077211217132544", "13583140 156 17313372388667101925", "14115302 16 18272374187382962584", "14787075 74 17749679574841281921", "15295992 7 17274818107664641097", "15309172 13 18411700959159073809", "15375462 189 18186792570205689520", "16752209 62 18199446917880260967", "16945 1 18336814321628953716", "17980427 23 18192136317456358660", "18186145 218 17560787827769858696", "18222031 100 13623536791728069745", "18769570 83 15554451743049377163", "20261772 1 18408889555065892017", "20645477 56 18341325660987994728", "21267235 1 18186810145327811744", "21501502 16 18266456697316914884", "21524375 3 18341613702800603451", "22182313 1 18193841435681399623", "22224240 67 18272373071034006539", "23184049 59 18409170991177140561", "23402539 116 17846210042708207013", "23419403 2 17054201039865469263", "23557571 272 17844808281995483576", "25147074 1 18190458449489405508", "2748010 2 17616234902468466092", "4340502 62 17774737389636477763", "458136 41 18130235843856957091", "465052 167 17968956278686290377", "474229 33 18411983572702908155", "5104073 3 18339071718196372776", "69090 78 18412259549393531588", "7832392 63 18338232777807906904", "81228 2 17908399687664467387", "9999458 23 17676213476274764644" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36629, 10, -2 }, { 856, 10, -2 }, { 215, 10, -2 }, { 111, 10, -2 }, { 7, 10, -1 }, { 89, 10, -2 }, { -7, 10, -2 }, { -209, 10, -2 }, { 345, 10, -2 }, { 52, 10, -2 }, { -75, 10, -2 }, { 69, 10, -2 }, { 23, 10, -2 }, { -54, 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 { 791617, 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 { 2015, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 11, 6, 2, 14, 7, 8, 9, 13, 12, 5, 10, 4 } } } } }, 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 { "24", "1 -0.34", "10 0.03", "11 0.08", "12 -0.18", "13 1.02", "14 -0.15", "15 -0.15", "16 0.71", "17 0.08", "18 -0.15", "19 0.28", "2 -0.34", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.34", "31 0.45", "4 -0.36", "5 -0.43", "6 -0.57", "7 -0.53", "8 0.42", "9 -0.12" } }, { 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 { 44, 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 { "5", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "6 10 11 14 15 17 18 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }