PC-Compounds ::= { { id { id cid 71312902 }, 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, 39, 40 }, element { o, o, o, o, o, o, o, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 13, 14, 11, 17, 10, 30, 14, 31, 15, 20, 16, 17, 20, 12, 16, 29, 11, 12, 22, 13, 23, 14, 24, 15, 25, 26, 27, 28, 18, 19, 32, 33, 34, 35, 36, 37, 21, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 10, bottom 14, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 4, bottom 12, below 26, 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, 39, 40 }, conformers { { x { { 893, 10, -4 }, { -19, 10, -2 }, { 8891, 10, -4 }, { 21758, 10, -4 }, { -31234, 10, -4 }, { 44062, 10, -4 }, { -6265, 10, -4 }, { -46522, 10, -4 }, { 25274, 10, -4 }, { 106, 10, -2 }, { -3111, 10, -4 }, { 20045, 10, -4 }, { -8672, 10, -4 }, { 12927, 10, -4 }, { -21482, 10, -4 }, { 36867, 10, -4 }, { -3731, 10, -4 }, { 39886, 10, -4 }, { -2171, 10, -4 }, { -4343, 10, -3 }, { -52685, 10, -4 }, { 15249, 10, -4 }, { -10277, 10, -4 }, { 28648, 10, -4 }, { -10811, 10, -4 }, { 10464, 10, -4 }, { -19691, 10, -4 }, { -25051, 10, -4 }, { 19755, 10, -4 }, { 3206, 10, -4 }, { 1897, 10, -3 }, { 38307, 10, -4 }, { 5032, 10, -3 }, { 33361, 10, -4 }, { 7886, 10, -4 }, { -359, 10, -3 }, { -9714, 10, -4 }, { -48525, 10, -4 }, { -62356, 10, -4 }, { -5421, 10, -3 } }, y { { -18434, 10, -4 }, { 10361, 10, -4 }, { -873, 10, -3 }, { -29077, 10, -4 }, { -459, 10, -3 }, { 6655, 10, -4 }, { 27265, 10, -4 }, { -4142, 10, -4 }, { -1439, 10, -4 }, { -1543, 10, -4 }, { 648, 10, -4 }, { -9652, 10, -4 }, { -1243, 10, -3 }, { -22107, 10, -4 }, { -10261, 10, -4 }, { 6007, 10, -4 }, { 23343, 10, -4 }, { 13807, 10, -4 }, { 32371, 10, -4 }, { -1997, 10, -4 }, { 3945, 10, -4 }, { 8065, 10, -4 }, { 4054, 10, -4 }, { -13064, 10, -4 }, { -19428, 10, -4 }, { -2894, 10, -3 }, { -3753, 10, -4 }, { -19897, 10, -4 }, { -675, 10, -4 }, { -3364, 10, -4 }, { -38391, 10, -4 }, { 7605, 10, -4 }, { 17077, 10, -4 }, { 22566, 10, -4 }, { 31327, 10, -4 }, { 42754, 10, -4 }, { 29932, 10, -4 }, { 13332, 10, -4 }, { 603, 10, -3 }, { -3131, 10, -4 } }, z { { 7156, 10, -4 }, { 2852, 10, -4 }, { -26295, 10, -4 }, { 916, 10, -3 }, { -2249, 10, -4 }, { -5468, 10, -4 }, { -12277, 10, -4 }, { 15066, 10, -4 }, { 5635, 10, -4 }, { -14075, 10, -4 }, { -7523, 10, -4 }, { -5082, 10, -4 }, { -1663, 10, -4 }, { 41, 10, -3 }, { 6316, 10, -4 }, { 4466, 10, -4 }, { -968, 10, -4 }, { 16981, 10, -4 }, { 10893, 10, -4 }, { 3423, 10, -4 }, { -6759, 10, -4 }, { -16588, 10, -4 }, { -15117, 10, -4 }, { -10992, 10, -4 }, { -9854, 10, -4 }, { -7816, 10, -4 }, { 14964, 10, -4 }, { 10166, 10, -4 }, { 14133, 10, -4 }, { -32078, 10, -4 }, { 9215, 10, -4 }, { 25852, 10, -4 }, { 16838, 10, -4 }, { 17454, 10, -4 }, { 15041, 10, -4 }, { 7763, 10, -4 }, { 18415, 10, -4 }, { -10503, 10, -4 }, { -2097, 10, -4 }, { -14947, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440260600000001" }, { 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 { 360039, 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 { 50794, 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 { "10006869 2 18200298927712094568", "11132069 177 18270674380776049440", "12011746 2 18342741836022147496", "12119455 92 17561364006607387550", "13132413 78 18409166640670448213", "13134695 92 18339914944835948773", "13140716 1 18121497113916664992", "14142880 1 17198229525494016624", "14170010 4 18341328977156297921", "14223421 5 18193274100809007262", "14787075 74 18262517112377974327", "14790565 3 18264777729939658812", "16945 1 17749657601994479518", "17876694 64 17313388906948215060", "18785283 64 17899151669941989097", "19784866 170 18335702771234116986", "19784866 9 18040718086478653059", "20233049 118 18040152924901930445", "20511035 2 17622168283486429276", "20600515 1 18264782123775033892", "21069387 34 15068621544032950144", "21524375 3 17551799548457856093", "23402539 116 18343014527606108854", "23419403 2 17753302323894846974", "23559900 14 18116709612909269078", "34934 24 18412257346471149135", "350125 39 18264768766801100962", "394222 165 16300384779844925836", "5845 1 12817394335640676742", "59755656 215 18342178830856676374", "81228 2 18120961428721749401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38023, 10, -2 }, { 783, 10, -2 }, { 288, 10, -2 }, { 15, 10, -1 }, { 637, 10, -2 }, { 139, 10, -2 }, { 49, 10, -2 }, { 76, 10, -2 }, { -209, 10, -2 }, { -115, 10, -2 }, { -61, 10, -2 }, { -36, 10, -2 }, { -1, 10, -2 }, { 63, 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 { 762629, 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 { 2197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 24, 10, 144, 84, 87, 5, 47, 116, 106, 86, 121, 74, 99, 75, 80, 103, 149, 114, 38, 57, 147, 148, 122, 109, 42, 55, 127, 44, 128, 102, 46, 4, 65, 119, 28, 146, 77, 129, 83, 32, 19, 130, 8, 118, 108, 125, 153, 126, 135, 61, 82, 124, 59, 3, 69, 43, 151, 98, 94, 133, 90, 132, 71, 20, 76, 14, 37, 53, 72, 6, 56, 97, 67, 36, 139, 115, 27, 31, 58, 64, 49, 155, 68, 25, 13, 40, 96, 18, 150, 51, 142, 95, 30, 23, 113, 7, 131, 91, 104, 93, 152, 45, 52, 107, 89, 11, 136, 70, 154, 12, 117, 73, 22, 21, 48, 110, 29, 100, 50, 145, 16, 41, 105, 60, 81, 140, 54, 79, 17, 34, 112, 63, 39, 141, 78, 137, 66, 15, 134, 2, 101, 85, 138, 62, 35, 92, 26, 9, 123, 33, 143, 120, 88, 111 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "12 0.3", "13 0.28", "14 0.56", "15 0.28", "16 0.57", "17 0.66", "18 0.06", "19 0.06", "2 -0.43", "20 0.66", "21 0.06", "29 0.37", "3 -0.68", "30 0.4", "31 0.4", "4 -0.68", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.73" } }, { 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 { 82, 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 { "10", "1 1 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 1 10 11 12 13 14 rings" } } }, count { heavy-atom 21, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }