PC-Compounds ::= { { id { id cid 71316434 }, 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 }, element { 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 }, isotope { { aid 21, value 2 }, { aid 22, value 2 }, { aid 31, value 2 }, { aid 32, value 2 }, { aid 33, value 2 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 4, 6, 7, 6, 10, 5, 11, 9, 12, 13, 8, 10, 14, 17, 21, 22, 18, 15, 23, 16, 24, 25, 26, 27, 19, 28, 16, 29, 30, 31, 32, 33, 20, 34, 20, 35, 36 }, order { double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -187, 10, -3 }, { 26, 10, -2 }, { -15662, 10, -4 }, { 16714, 10, -4 }, { 25038, 10, -4 }, { -2914, 10, -4 }, { -5634, 10, -4 }, { -20155, 10, -4 }, { 19583, 10, -4 }, { -24558, 10, -4 }, { 22063, 10, -4 }, { 38712, 10, -4 }, { 6108, 10, -4 }, { -29316, 10, -4 }, { 35738, 10, -4 }, { 44063, 10, -4 }, { 18275, 10, -4 }, { -38311, 10, -4 }, { -42987, 10, -4 }, { -47488, 10, -4 }, { 26278, 10, -4 }, { 9901, 10, -4 }, { 15674, 10, -4 }, { 45319, 10, -4 }, { 12641, 10, -4 }, { 199, 10, -4 }, { 12276, 10, -4 }, { -26016, 10, -4 }, { 39905, 10, -4 }, { 5471, 10, -3 }, { 11497, 10, -4 }, { 14304, 10, -4 }, { 27964, 10, -4 }, { -41967, 10, -4 }, { -50126, 10, -4 }, { -58135, 10, -4 } }, y { { 17437, 10, -4 }, { -3853, 10, -4 }, { -17511, 10, -4 }, { -2465, 10, -4 }, { 3175, 10, -4 }, { -15452, 10, -4 }, { 6909, 10, -4 }, { 4761, 10, -4 }, { 7952, 10, -4 }, { -7469, 10, -4 }, { -6847, 10, -4 }, { 4433, 10, -4 }, { -26335, 10, -4 }, { 14707, 10, -4 }, { -5588, 10, -4 }, { 52, 10, -4 }, { 23141, 10, -4 }, { -966, 10, -3 }, { 12398, 10, -4 }, { 217, 10, -4 }, { 4668, 10, -4 }, { 3449, 10, -4 }, { -1126, 10, -3 }, { 8797, 10, -4 }, { -30078, 10, -4 }, { -34681, 10, -4 }, { -22335, 10, -4 }, { 24261, 10, -4 }, { -9001, 10, -4 }, { 1029, 10, -4 }, { 26831, 10, -4 }, { 26246, 10, -4 }, { 28054, 10, -4 }, { -19104, 10, -4 }, { 20089, 10, -4 }, { -1591, 10, -4 } }, z { { 9947, 10, -4 }, { 912, 10, -4 }, { -5874, 10, -4 }, { 3239, 10, -4 }, { -6427, 10, -4 }, { -4584, 10, -4 }, { 4848, 10, -4 }, { 3131, 10, -4 }, { -19494, 10, -4 }, { -1931, 10, -4 }, { 15353, 10, -4 }, { -3981, 10, -4 }, { -10036, 10, -4 }, { 6757, 10, -4 }, { 178, 10, -2 }, { 8133, 10, -4 }, { -20003, 10, -4 }, { -3342, 10, -4 }, { 5293, 10, -4 }, { 258, 10, -4 }, { -27553, 10, -4 }, { -21895, 10, -4 }, { 22959, 10, -4 }, { -11426, 10, -4 }, { -2108, 10, -4 }, { -13924, 10, -4 }, { -18127, 10, -4 }, { 10741, 10, -4 }, { 27231, 10, -4 }, { 10037, 10, -4 }, { -12245, 10, -4 }, { -2972, 10, -3 }, { -18612, 10, -4 }, { -7307, 10, -4 }, { 8095, 10, -4 }, { -886, 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 "044033D200000001" }, { 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 { 808787, 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 { 25401, 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 { "10062212 137 18409447016304316423", "10498660 4 18131071489662972313", "10646746 165 17917710188560975795", "11132069 177 18272369754833904897", "11640471 11 18043826491839639916", "12236239 1 18260545636969688954", "12403814 3 18113614565382188261", "12633257 1 16877660171248246216", "12788726 201 17831585644785281630", "13134695 92 17240480312569626708", "13140716 1 17985261026877803347", "13538477 17 18263078975799836082", "13583140 156 17168152286105465491", "13965767 371 17832430799827920088", "14115302 16 18410858801654948628", "14739800 52 18127679647216980592", "14863182 85 18273221880493251615", "15375358 24 17060337426759385833", "15536298 74 17988083270819567759", "16752209 62 18271525411355664543", "16945 1 18201720686915674127", "17349148 13 18410289207714362983", "17980427 23 18199454627726436820", "1813 80 17823414891043932770", "18785283 64 15575572399910769068", "19765921 60 17611200633862273916", "200 152 17240475901411119649", "20233049 118 18342176682608033192", "20600515 1 17989205979608024688", "20645476 183 18188778377983300903", "20715895 44 17900250911050545109", "22149856 69 18128841685452541563", "22892500 29 16515686671202761292", "23175994 123 15864064339507295206", "23366157 5 18121508955210727727", "23402539 116 17846769724386227340", "23557571 272 17560806579660155623", "23559900 14 17846505824959011052", "23598291 2 18042968864232664126", "2748010 2 18057331583042491463", "350125 39 17769103345151250153", "474 4 17532940630328800684", "69090 78 16415470580145917351", "7364860 26 17630047053146427086", "77492 1 18259980505051659290", "8272917 22 17531527589945241675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39576, 10, -2 }, { 816, 10, -2 }, { 201, 10, -2 }, { 154, 10, -2 }, { 355, 10, -2 }, { 8, 10, -2 }, { -2, 10, -1 }, { -106, 10, -2 }, { 186, 10, -2 }, { 2, 10, -2 }, { -9, 10, -1 }, { -145, 10, -2 }, { -29, 10, -2 }, { -151, 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 { 86602, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2144, 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, 3, 4, 2 } } } } }, 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 { "27", "1 -0.57", "10 0.18", "11 -0.15", "12 -0.15", "13 0.06", "14 -0.15", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.24", "20 -0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.12", "5 -0.14", "6 0.45", "7 0.54", "8 0.09", "9 0.14" } }, { 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 { 2, 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 { "5", "1 1 acceptor", "1 17 hydrophobe", "6 2 3 6 7 8 10 rings", "6 4 5 11 12 15 16 rings", "6 8 10 14 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 5, covalent-unit 1, tautomers 5 } } }