PC-Compounds ::= { { id { id cid 54717301 }, 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, 32, 33, 34, 35, 36, 37, 38 }, element { s, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 5, 6, 21, 13, 36, 14, 16, 9, 11, 14, 26, 16, 18, 29, 37, 38, 11, 13, 15, 17, 13, 14, 16, 19, 27, 20, 28, 21, 22, 20, 30, 31, 23, 24, 32, 25, 33, 25, 34, 35 }, order { single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 5, top 6, bottom 21, below -1, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -27239, 10, -4 }, { 92, 10, -2 }, { 1438, 10, -3 }, { -5553, 10, -4 }, { -21256, 10, -4 }, { -38753, 10, -4 }, { 32008, 10, -4 }, { -12317, 10, -4 }, { -10578, 10, -4 }, { 29855, 10, -4 }, { 37612, 10, -4 }, { 10651, 10, -4 }, { 15887, 10, -4 }, { 19046, 10, -4 }, { 35749, 10, -4 }, { -3294, 10, -4 }, { 50899, 10, -4 }, { -26438, 10, -4 }, { 49024, 10, -4 }, { 56588, 10, -4 }, { -34409, 10, -4 }, { -32345, 10, -4 }, { -4829, 10, -3 }, { -46226, 10, -4 }, { -54199, 10, -4 }, { 37863, 10, -4 }, { 30161, 10, -4 }, { 56867, 10, -4 }, { -8478, 10, -4 }, { 53447, 10, -4 }, { 669, 10, -2 }, { -26957, 10, -4 }, { -54802, 10, -4 }, { -50842, 10, -4 }, { -65006, 10, -4 }, { 189, 10, -4 }, { -13897, 10, -4 }, { -3033, 10, -4 } }, y { { -19604, 10, -4 }, { -877, 10, -3 }, { 29671, 10, -4 }, { 25846, 10, -4 }, { -24702, 10, -4 }, { -28569, 10, -4 }, { 15428, 10, -4 }, { 5274, 10, -4 }, { -343, 10, -2 }, { -4088, 10, -4 }, { 3915, 10, -4 }, { 10958, 10, -4 }, { -167, 10, -4 }, { 19506, 10, -4 }, { -15552, 10, -4 }, { 14977, 10, -4 }, { 652, 10, -4 }, { 5736, 10, -4 }, { -18854, 10, -4 }, { -10761, 10, -4 }, { -4795, 10, -4 }, { 17055, 10, -4 }, { -4008, 10, -4 }, { 17842, 10, -4 }, { 7311, 10, -4 }, { 21062, 10, -4 }, { -22115, 10, -4 }, { 6918, 10, -4 }, { -3115, 10, -4 }, { -27763, 10, -4 }, { -13346, 10, -4 }, { 25643, 10, -4 }, { -12017, 10, -4 }, { 26649, 10, -4 }, { 7928, 10, -4 }, { -5419, 10, -4 }, { -42072, 10, -4 }, { -2988, 10, -3 } }, z { { -11089, 10, -4 }, { 15147, 10, -4 }, { -13074, 10, -4 }, { 8974, 10, -4 }, { 2971, 10, -4 }, { -14641, 10, -4 }, { -10161, 10, -4 }, { -278, 10, -4 }, { 888, 10, -4 }, { 398, 10, -3 }, { -4471, 10, -4 }, { 1127, 10, -4 }, { 6695, 10, -4 }, { -7942, 10, -4 }, { 9527, 10, -4 }, { 3767, 10, -4 }, { -737, 10, -3 }, { 711, 10, -4 }, { 6656, 10, -4 }, { -1782, 10, -4 }, { -3772, 10, -4 }, { 6328, 10, -4 }, { -2637, 10, -4 }, { 7463, 10, -4 }, { 2981, 10, -4 }, { -16262, 10, -4 }, { 16155, 10, -4 }, { -13946, 10, -4 }, { -4541, 10, -4 }, { 11024, 10, -4 }, { -3997, 10, -4 }, { 10046, 10, -4 }, { -6017, 10, -4 }, { 11835, 10, -4 }, { 3867, 10, -4 }, { 1655, 10, -3 }, { 6578, 10, -4 }, { 612, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342EB7500000001" }, { 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 { 735641, 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 { 40624, 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 { "10616163 171 18342460382451877271", "10622 236 18269537490027603431", "11578080 2 17773309239600573104", "11796584 16 18060423499680747494", "12236239 1 18410016498497176960", "12553582 1 18187914054569497634", "12633257 1 18410856546939608495", "12788726 201 18200325333287120512", "13167823 11 18409731767850567477", "13726171 33 17556609812623674369", "14866123 147 18342739650564801991", "15250474 111 18340198682707062718", "15537594 2 18260549983265959714", "17093844 170 18200601285241895662", "17349148 13 18131352998978270229", "17859628 97 18409448051439271515", "1813 80 18115316566099867196", "19141452 34 18341613676782970836", "200 152 18334580101058713800", "20511986 3 18337098012782623264", "20600515 1 17632301150868005265", "20612939 158 18040160625388441412", "20775438 99 16546607369518794327", "21033648 29 16009021804718502989", "21267235 1 18336555936153677497", "21634736 98 18263361554725189798", "21781055 127 17344939359285533353", "221357 26 17821725009805988157", "23402539 116 18410853218593076704", "23559900 14 18059846298688565984", "3004659 81 18408604747326265910", "338550 245 18410579448360810718", "351380 3 18335138652975796642", "3680242 22 18265057942116544994", "46194498 28 16588312712847293108", "463206 1 18260552242560883274", "469060 322 14057566863921002971", "5104073 3 17988647453871409977", "5385378 56 17842007581398978153", "559249 180 18339360764931464937", "7226269 152 17489028158950389121", "9981440 41 17398673888072809248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47405, 10, -2 }, { 1203, 10, -2 }, { 316, 10, -2 }, { 111, 10, -2 }, { 205, 10, -2 }, { 116, 10, -2 }, { 9, 10, -2 }, { 267, 10, -2 }, { 38, 10, -2 }, { -152, 10, -2 }, { 55, 10, -2 }, { 14, 10, -2 }, { 6, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1022659, 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 { 2609, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 5, 46, 44, 19, 6, 2, 39, 36, 51, 10, 22, 52, 14, 13, 26, 15, 16, 28, 43, 49, 42, 27, 8, 7, 37, 25, 35, 33, 12, 30, 18, 45, 50, 23, 47, 11, 48, 20, 17, 4, 34, 32, 24, 40, 9, 38, 3, 41, 21, 29 } } } } }, 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 { "38", "1 0.49", "10 0.03", "11 0.12", "12 0.03", "13 0.05", "14 0.62", "15 -0.15", "16 0.62", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.06", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.36", "38 0.36", "4 -0.57", "5 0.05", "6 -0.5", "7 -0.55", "8 -0.55", "9 -0.82" } }, { 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 { 5, 10, 0 } }, { 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 { "8", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "6 10 11 15 17 19 20 rings", "6 18 21 22 23 24 25 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 25, 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 36 } } }