PC-Compounds ::= { { id { id cid 72675451 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, o, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 29, 19, 49, 20, 26, 31, 10, 11, 17, 12, 15, 20, 14, 18, 41, 22, 30, 10, 11, 12, 13, 32, 33, 34, 35, 36, 37, 14, 16, 15, 19, 38, 18, 21, 22, 39, 40, 23, 42, 43, 24, 25, 44, 26, 45, 27, 46, 47, 26, 48, 28, 50, 51, 52, 53, 54, 30, 55, 56, 57, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 19, below 38, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 3582, 10, -3 }, { -28783, 10, -4 }, { 26348, 10, -4 }, { -52224, 10, -4 }, { 215, 10, -2 }, { 4557, 10, -4 }, { -28713, 10, -4 }, { 48688, 10, -4 }, { 4868, 10, -4 }, { 1483, 10, -3 }, { 9118, 10, -4 }, { 8935, 10, -4 }, { -9888, 10, -4 }, { -16003, 10, -4 }, { -1012, 10, -3 }, { -18864, 10, -4 }, { 24228, 10, -4 }, { -30726, 10, -4 }, { -16493, 10, -4 }, { 14237, 10, -4 }, { -18405, 10, -4 }, { 36775, 10, -4 }, { -42087, 10, -4 }, { 9288, 10, -4 }, { -29697, 10, -4 }, { -4137, 10, -3 }, { 20924, 10, -4 }, { 1661, 10, -3 }, { 52716, 10, -4 }, { 57815, 10, -4 }, { -63883, 10, -4 }, { 10231, 10, -4 }, { 21214, 10, -4 }, { 10942, 10, -4 }, { 2568, 10, -4 }, { 3989, 10, -4 }, { 19731, 10, -4 }, { -11952, 10, -4 }, { 15706, 10, -4 }, { 25958, 10, -4 }, { -35563, 10, -4 }, { -10116, 10, -4 }, { -18326, 10, -4 }, { -9418, 10, -4 }, { -50823, 10, -4 }, { 225, 10, -3 }, { 4159, 10, -4 }, { -29243, 10, -4 }, { -32636, 10, -4 }, { 26117, 10, -4 }, { 28271, 10, -4 }, { 11786, 10, -4 }, { 9557, 10, -4 }, { 25291, 10, -4 }, { 5794, 10, -3 }, { 68212, 10, -4 }, { -71536, 10, -4 }, { -62084, 10, -4 }, { -67895, 10, -4 } }, y { { -36824, 10, -4 }, { 39091, 10, -4 }, { 3148, 10, -3 }, { -32608, 10, -4 }, { -12891, 10, -4 }, { 2425, 10, -3 }, { 9425, 10, -4 }, { -24628, 10, -4 }, { 81, 10, -4 }, { -652, 10, -3 }, { -11331, 10, -4 }, { 13969, 10, -4 }, { 32, 10, -4 }, { 12076, 10, -4 }, { 25738, 10, -4 }, { -10447, 10, -4 }, { -2696, 10, -3 }, { -4207, 10, -4 }, { 3383, 10, -3 }, { 32345, 10, -4 }, { -24545, 10, -4 }, { -28791, 10, -4 }, { -11363, 10, -4 }, { 42621, 10, -4 }, { -31815, 10, -4 }, { -25304, 10, -4 }, { 50567, 10, -4 }, { 6069, 10, -3 }, { -34623, 10, -4 }, { -27984, 10, -4 }, { -25351, 10, -4 }, { -13359, 10, -4 }, { 423, 10, -4 }, { -8289, 10, -4 }, { -20087, 10, -4 }, { 16062, 10, -4 }, { 14581, 10, -4 }, { 30834, 10, -4 }, { -32116, 10, -4 }, { -32046, 10, -4 }, { 16385, 10, -4 }, { 42288, 10, -4 }, { 27783, 10, -4 }, { -29938, 10, -4 }, { -5712, 10, -4 }, { 49364, 10, -4 }, { 37464, 10, -4 }, { -42679, 10, -4 }, { 44249, 10, -4 }, { 55886, 10, -4 }, { 43805, 10, -4 }, { 55708, 10, -4 }, { 67925, 10, -4 }, { 66186, 10, -4 }, { -38173, 10, -4 }, { -25319, 10, -4 }, { -32716, 10, -4 }, { -19262, 10, -4 }, { -19462, 10, -4 } }, z { { -13887, 10, -4 }, { 10681, 10, -4 }, { 2305, 10, -4 }, { -9595, 10, -4 }, { 12044, 10, -4 }, { 6151, 10, -4 }, { -1331, 10, -4 }, { 4927, 10, -4 }, { 10405, 10, -4 }, { 457, 10, -4 }, { 20039, 10, -4 }, { 15805, 10, -4 }, { 5496, 10, -4 }, { 2921, 10, -4 }, { 4036, 10, -4 }, { 2222, 10, -4 }, { 9366, 10, -4 }, { -1894, 10, -4 }, { 15322, 10, -4 }, { 102, 10, -4 }, { 2052, 10, -4 }, { 1248, 10, -4 }, { -5868, 10, -4 }, { -977, 10, -3 }, { -1913, 10, -4 }, { -5771, 10, -4 }, { -15435, 10, -4 }, { -25955, 10, -4 }, { -15842, 10, -4 }, { -4882, 10, -4 }, { -13434, 10, -4 }, { -6797, 10, -4 }, { -5112, 10, -4 }, { 30411, 10, -4 }, { 20413, 10, -4 }, { 25367, 10, -4 }, { 17535, 10, -4 }, { -5469, 10, -4 }, { 474, 10, -3 }, { 18948, 10, -4 }, { -3944, 10, -4 }, { 18112, 10, -4 }, { 24271, 10, -4 }, { 4855, 10, -4 }, { -8874, 10, -4 }, { -478, 10, -3 }, { -17962, 10, -4 }, { -1979, 10, -4 }, { 17968, 10, -4 }, { -7365, 10, -4 }, { -19986, 10, -4 }, { -34425, 10, -4 }, { -21746, 10, -4 }, { -29726, 10, -4 }, { -24609, 10, -4 }, { -3541, 10, -4 }, { -16099, 10, -4 }, { -22359, 10, -4 }, { -5116, 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 "0454F07B00000001" }, { 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 { 766916, 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 { 7123, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10010297 198 17977422565565202009", "10411042 1 18342450457173183867", "10554248 39 18196632194990929599", "10940486 97 18340209562117510629", "11014199 57 18341331119485265642", "11315621 246 18053954952885287502", "11488393 25 18048326831439549002", "13009979 54 17989211443138637523", "13540713 5 18201451328378997769", "13757389 114 17981618060674944244", "14114211 68 17829619701315147653", "14114211 80 17264132757339888409", "14790565 3 17047678478779423025", "14910302 57 17695344781652680894", "15463212 79 17758123600989379762", "15575132 122 17251757763044708244", "15961568 22 18408318900832457786", "15968369 26 17905031904849891702", "19958102 18 17548981053273805782", "20101258 96 18264786384065944187", "20775438 99 17616762805262497260", "21344244 246 18266178508311900086", "21716022 299 18339933734753528981", "23559900 14 18270384114339400763", "23576562 1 18334290938855499861", "24180151 248 18114738360966040293", "24771750 20 17830177166205065630", "255183 313 17768265513307096041", "255183 451 18271522087241200127", "3388396 114 18117871900680877700", "4280585 95 18338223874335583746", "44344687 77 17836686202006690103", "6700243 42 17629792022747549998", "70251023 43 18412263969347844571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 1001, 10, -2 }, { 855, 10, -2 }, { 17, 10, -1 }, { 101, 10, -2 }, { 129, 10, -1 }, { -31, 10, -2 }, { -1757, 10, -2 }, { -49, 10, -1 }, { 365, 10, -2 }, { -553, 10, -2 }, { 67, 10, -2 }, { 127, 10, -2 }, { -229, 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 { 1296144, 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 { 3401, 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, 57, 22, 41, 60, 56, 59, 5, 66, 33, 52, 58, 9, 44, 47, 49, 12, 28, 36, 16, 68, 27, 69, 45, 31, 48, 8, 70, 65, 50, 7, 23, 6, 37, 30, 53, 43, 51, 63, 40, 55, 26, 54, 62, 25, 17, 42, 39, 4, 18, 15, 35, 19, 38, 24, 64, 21, 13, 14, 11, 34, 67, 61, 20, 10, 46, 32, 29, 2, 3 } } } } }, 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 { "35", "1 -0.08", "10 0.21", "11 0.21", "12 0.3", "13 -0.16", "14 -0.33", "15 0.48", "17 0.45", "18 -0.15", "19 0.28", "2 -0.68", "20 0.57", "21 -0.15", "22 0.2", "23 -0.15", "24 0.06", "25 -0.15", "26 0.08", "29 -0.11", "3 -0.57", "30 0.08", "31 0.28", "4 -0.36", "41 0.27", "44 0.15", "45 0.15", "48 0.15", "49 0.4", "5 -0.69", "55 0.15", "56 0.15", "6 -0.66", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { "14", "1 2 acceptor", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 22 29 30 rings", "5 7 13 14 16 18 rings", "6 16 18 21 23 25 26 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 1 } } }