PC-Compounds ::= { { id { id cid 56928030 }, 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 }, element { o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25 }, aid2 { 10, 11, 17, 6, 14, 26, 9, 17, 29, 9, 10, 8, 10, 12, 11, 13, 11, 15, 27, 16, 28, 19, 30, 31, 16, 32, 33, 18, 20, 21, 25, 34, 22, 35, 23, 36, 24, 37, 24, 38, 39, 40, 41 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, 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, 37, 38, 39, 40, 41 }, conformers { { x { { 30414, 10, -4 }, { 7718, 10, -4 }, { -12466, 10, -4 }, { 3519, 10, -4 }, { -8628, 10, -4 }, { 10363, 10, -4 }, { 33395, 10, -4 }, { 27514, 10, -4 }, { 4865, 10, -4 }, { 25149, 10, -4 }, { 12943, 10, -4 }, { 47274, 10, -4 }, { 35473, 10, -4 }, { -9898, 10, -4 }, { 55183, 10, -4 }, { 49291, 10, -4 }, { -1648, 10, -3 }, { -30965, 10, -4 }, { -12496, 10, -4 }, { -40362, 10, -4 }, { -35163, 10, -4 }, { -53958, 10, -4 }, { -48757, 10, -4 }, { -58155, 10, -4 }, { -15773, 10, -4 }, { 9278, 10, -4 }, { 52118, 10, -4 }, { 3111, 10, -3 }, { -13221, 10, -4 }, { -17255, 10, -4 }, { -11477, 10, -4 }, { 65943, 10, -4 }, { 55457, 10, -4 }, { -11828, 10, -4 }, { -37295, 10, -4 }, { -28138, 10, -4 }, { -61277, 10, -4 }, { -52028, 10, -4 }, { -6874, 10, -3 }, { -16664, 10, -4 }, { -17618, 10, -4 } }, y { { -24255, 10, -4 }, { 24077, 10, -4 }, { 12239, 10, -4 }, { -23315, 10, -4 }, { 2588, 10, -4 }, { -11595, 10, -4 }, { -1107, 10, -4 }, { 11511, 10, -4 }, { 657, 10, -4 }, { -13176, 10, -4 }, { 1299, 10, -3 }, { -2378, 10, -4 }, { 22885, 10, -4 }, { -25391, 10, -4 }, { 8968, 10, -4 }, { 21582, 10, -4 }, { 8287, 10, -4 }, { 9348, 10, -4 }, { -40089, 10, -4 }, { 9415, 10, -4 }, { 10263, 10, -4 }, { 10395, 10, -4 }, { 11243, 10, -4 }, { 1131, 10, -3 }, { -46453, 10, -4 }, { -31513, 10, -4 }, { -12102, 10, -4 }, { 32831, 10, -4 }, { -274, 10, -3 }, { -21467, 10, -4 }, { -20731, 10, -4 }, { 7962, 10, -4 }, { 30407, 10, -4 }, { -45868, 10, -4 }, { 8661, 10, -4 }, { 105, 10, -2 }, { 10438, 10, -4 }, { 12013, 10, -4 }, { 12085, 10, -4 }, { -41184, 10, -4 }, { -5714, 10, -3 } }, z { { 3097, 10, -4 }, { 1466, 10, -4 }, { -15722, 10, -4 }, { 5967, 10, -4 }, { 5082, 10, -4 }, { 4222, 10, -4 }, { 81, 10, -3 }, { 367, 10, -4 }, { 3773, 10, -4 }, { 2738, 10, -4 }, { 1836, 10, -4 }, { -592, 10, -4 }, { -1486, 10, -4 }, { 1237, 10, -4 }, { -2431, 10, -4 }, { -288, 10, -3 }, { -4804, 10, -4 }, { -1654, 10, -4 }, { 387, 10, -4 }, { -11961, 10, -4 }, { 11616, 10, -4 }, { -9, 10, -1 }, { 14578, 10, -4 }, { 4271, 10, -4 }, { -10916, 10, -4 }, { 7697, 10, -4 }, { -283, 10, -4 }, { -1869, 10, -4 }, { 12397, 10, -4 }, { 8317, 10, -4 }, { -8563, 10, -4 }, { -3517, 10, -4 }, { -4315, 10, -4 }, { 9574, 10, -4 }, { -22361, 10, -4 }, { 19899, 10, -4 }, { -17024, 10, -4 }, { 24907, 10, -4 }, { 6577, 10, -4 }, { -20351, 10, -4 }, { -1086, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0364A71E00000001" }, { 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 { 888653, 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 { 50771, 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 { "10411042 1 17616250287116154490", "10493431 412 18410295830316569569", "1100329 8 18336257952024911866", "11421498 54 17702950202175488051", "11578080 2 17487045919699750562", "11796584 16 14620794886188290220", "12107183 9 17550113554513773129", "12236239 1 17846780676516409129", "12730499 353 18260272932100048880", "12788726 201 17560528300118320000", "13140716 1 18339352085272130064", "13540713 5 18117266159710023834", "13583140 156 16371265801857250920", "13692114 37 18057868311936149879", "14790565 3 18339647732923960113", "17138139 8 17770746252728018559", "20028762 73 18057316197974388887", "20739085 24 18119547452146713440", "21033648 29 18335403673970667949", "21033650 10 16986906504318623272", "21236236 1 18266459982555439570", "21307412 95 17986419749214957558", "21344244 181 18059586749504460702", "21623969 137 18260557709970056761", "22311459 1 18410575055722089968", "23227448 37 18336827601773224438", "23558518 356 17756142641633590160", "23559900 14 18342741828349740458", "238 59 17611706117042317215", "25147074 1 18189036733726057410", "283562 15 17760922244417850178", "335352 9 18409451371928539102", "350125 39 18265621072748223475", "38695281 34 18410571743626928671", "4340502 62 18410860966302862437", "469060 322 16588576630314799543", "5104073 3 18263356066385123608", "59554788 170 18261957328174335012", "59755656 520 18411982476847873007", "633830 44 18058458612383171765", "6669772 16 18340491067365117414", "8272917 22 18196653987163858357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48692, 10, -2 }, { 1155, 10, -2 }, { 405, 10, -2 }, { 103, 10, -2 }, { 248, 10, -2 }, { 681, 10, -2 }, { -8, 10, -2 }, { -856, 10, -2 }, { -19, 10, -2 }, { 97, 10, -2 }, { -71, 10, -2 }, { 122, 10, -2 }, { -13, 10, -2 }, { -76, 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 { 106628, 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 { 2595, 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, 4, 2, 15, 17, 3, 12, 10, 9, 7, 14, 13, 11, 5, 18, 16, 8, 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 { "39", "1 -0.57", "10 0.47", "11 0.47", "12 -0.15", "13 -0.15", "14 0.51", "15 -0.15", "16 -0.15", "17 0.54", "18 0.09", "19 -0.29", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.3", "26 0.4", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "5 -0.54", "6 0.11", "7 0.09", "8 0.09", "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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 18 20 21 22 23 24 rings", "6 6 7 8 9 10 11 rings", "6 7 8 12 13 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }