PC-Compounds ::= { { id { id cid 70607863 }, 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, 41, 42, 43, 44, 45 }, element { s, o, o, o, o, o, n, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 12, 10, 18, 13, 16, 38, 16, 17, 9, 11, 13, 10, 17, 34, 10, 26, 13, 12, 16, 27, 14, 15, 28, 29, 30, 31, 32, 33, 19, 35, 36, 37, 20, 39, 40, 21, 22, 23, 41, 24, 42, 25, 43, 25, 44, 45 }, order { single, single, single, single, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 12, bottom 16, below 27, 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, 41, 42, 43, 44, 45 }, conformers { { x { { -23991, 10, -4 }, { -698, 10, -4 }, { -14222, 10, -4 }, { -56029, 10, -4 }, { -42893, 10, -4 }, { 18867, 10, -4 }, { -23264, 10, -4 }, { 8123, 10, -4 }, { -14918, 10, -4 }, { -3818, 10, -4 }, { -37089, 10, -4 }, { -40301, 10, -4 }, { -13874, 10, -4 }, { -5049, 10, -3 }, { -44921, 10, -4 }, { -45348, 10, -4 }, { 18565, 10, -4 }, { 5081, 10, -4 }, { 296, 10, -2 }, { 42927, 10, -4 }, { 51746, 10, -4 }, { 46449, 10, -4 }, { 64091, 10, -4 }, { 58792, 10, -4 }, { 67614, 10, -4 }, { -13015, 10, -4 }, { -37864, 10, -4 }, { -60126, 10, -4 }, { -47218, 10, -4 }, { -5227, 10, -3 }, { -37963, 10, -4 }, { -54723, 10, -4 }, { -45995, 10, -4 }, { 8883, 10, -4 }, { 10077, 10, -4 }, { 12514, 10, -4 }, { -2726, 10, -4 }, { -61592, 10, -4 }, { 30357, 10, -4 }, { 26979, 10, -4 }, { 49111, 10, -4 }, { 39648, 10, -4 }, { 70958, 10, -4 }, { 61533, 10, -4 }, { 77223, 10, -4 } }, y { { -19629, 10, -4 }, { -3736, 10, -4 }, { 23304, 10, -4 }, { 16409, 10, -4 }, { 11678, 10, -4 }, { -16965, 10, -4 }, { 4303, 10, -4 }, { 3223, 10, -4 }, { -7734, 10, -4 }, { 429, 10, -4 }, { 3085, 10, -4 }, { -11976, 10, -4 }, { 12115, 10, -4 }, { -14728, 10, -4 }, { -18457, 10, -4 }, { 107, 10, -2 }, { -5881, 10, -4 }, { 6237, 10, -4 }, { -505, 10, -4 }, { 458, 10, -4 }, { -10344, 10, -4 }, { 12157, 10, -4 }, { -9448, 10, -4 }, { 13054, 10, -4 }, { 2252, 10, -4 }, { -11067, 10, -4 }, { 8035, 10, -4 }, { -10079, 10, -4 }, { -10697, 10, -4 }, { -25469, 10, -4 }, { -16585, 10, -4 }, { -14601, 10, -4 }, { -29319, 10, -4 }, { 12176, 10, -4 }, { 1241, 10, -4 }, { 12218, 10, -4 }, { 12697, 10, -4 }, { 21439, 10, -4 }, { -7216, 10, -4 }, { 9287, 10, -4 }, { -19518, 10, -4 }, { 20628, 10, -4 }, { -17859, 10, -4 }, { 22159, 10, -4 }, { 295, 10, -3 } }, z { { -7303, 10, -4 }, { -16983, 10, -4 }, { -8022, 10, -4 }, { 2292, 10, -4 }, { 20311, 10, -4 }, { 657, 10, -4 }, { 2667, 10, -4 }, { 4556, 10, -4 }, { 3236, 10, -4 }, { -3526, 10, -4 }, { -1492, 10, -4 }, { -2566, 10, -4 }, { -3425, 10, -4 }, { -1364, 10, -3 }, { 10557, 10, -4 }, { 838, 10, -3 }, { 5943, 10, -4 }, { -2526, 10, -3 }, { 14843, 10, -4 }, { 7896, 10, -4 }, { 8192, 10, -4 }, { 1167, 10, -4 }, { 1758, 10, -4 }, { -5268, 10, -4 }, { -4971, 10, -4 }, { 13483, 10, -4 }, { -11271, 10, -4 }, { -11265, 10, -4 }, { -23294, 10, -4 }, { -14917, 10, -4 }, { 18811, 10, -4 }, { 13591, 10, -4 }, { 9497, 10, -4 }, { 9324, 10, -4 }, { -33607, 10, -4 }, { -1991, 10, -3 }, { -29362, 10, -4 }, { 8614, 10, -4 }, { 23496, 10, -4 }, { 19028, 10, -4 }, { 13387, 10, -4 }, { 848, 10, -4 }, { 1984, 10, -4 }, { -10515, 10, -4 }, { -9984, 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 "043563F700000001" }, { 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 { 662095, 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 { 59613, 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 { "10366900 7 18336818766719632642", "11315181 36 18343299292822900913", "11524674 6 16630524050637811254", "11578080 2 16987462827390135889", "12107183 9 17613708224985207816", "12236239 1 18333732433649325468", "12516196 113 16443065006108838188", "13782708 43 16916781950332311750", "14251758 9 15841552977152911312", "14341114 176 18114466682609244816", "14341114 328 18408039589706978768", "14840074 17 17749106707882383046", "15183329 4 11743841361336850328", "15575132 122 17749381551408132582", "15849732 13 18040435482526813437", "17349148 13 16950289502922063246", "17844677 252 17632294618332900720", "17980427 23 18408608076100215213", "1813 80 17385447596065419271", "19489759 90 17561081410649318507", "19784866 170 18411700967617100595", "200 152 14418131794722711826", "21033648 29 15697706052302146434", "21236236 1 18342737429564991475", "21267235 1 18339080501352127939", "21424621 283 14635968078322122895", "22950370 63 18410009953430767368", "23081809 10 18411133641408489994", "23402539 116 17749385962176138194", "23522609 53 18267327411879587560", "23559900 14 18041553770971249361", "3009799 131 16226035704806483799", "3633792 109 18187069673206574879", "38695281 34 11815628466502918244", "4325135 7 18260545637106975430", "5104073 3 18410849980129746730", "5283173 99 12324230664043535350", "542803 24 18260544528762683546", "59755656 215 16200439027093954396", "7495541 125 18131063870902328448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47903, 10, -2 }, { 1572, 10, -2 }, { 187, 10, -2 }, { 151, 10, -2 }, { 1591, 10, -2 }, { 5, 10, -2 }, { -42, 10, -2 }, { -27, 10, -2 }, { 184, 10, -2 }, { -167, 10, -2 }, { -9, 10, -2 }, { -75, 10, -2 }, { 16, 10, -2 }, { -126, 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 { 1003791, 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 { 2733, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 68, 23, 56, 24, 30, 2, 33, 52, 43, 62, 39, 48, 34, 70, 49, 35, 40, 47, 59, 46, 53, 67, 3, 72, 36, 12, 50, 63, 73, 17, 61, 10, 5, 22, 16, 21, 55, 45, 26, 37, 9, 54, 60, 51, 74, 38, 71, 27, 11, 57, 15, 64, 31, 29, 19, 20, 65, 44, 66, 8, 32, 13, 28, 25, 42, 69, 18, 58, 14, 41, 4, 7, 6 } } } } }, 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 { "30", "1 -0.45", "10 0.54", "11 0.36", "12 0.23", "13 0.58", "16 0.66", "17 0.57", "18 0.28", "19 0.2", "2 -0.54", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "34 0.37", "38 0.5", "4 -0.65", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.57", "7 -0.59", "8 -0.65", "9 0.44" } }, { 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 { 68, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 12 14 15 hydrophobe", "3 4 5 16 anion", "4 7 9 10 13 rings", "6 20 21 22 23 24 25 rings", "7 1 7 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }