PC-Compounds ::= { { id { id cid 60158890 }, 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 }, element { br, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 17, 18, 18, 19, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 27, 16, 20, 31, 21, 32, 20, 21, 10, 11, 35, 12, 19, 38, 16, 17, 25, 12, 15, 16, 13, 20, 21, 14, 14, 36, 37, 18, 17, 22, 23, 19, 24, 26, 27, 39, 28, 40, 29, 41, 42, 43, 44, 30, 45, 28, 46, 30, 47, 48, 33, 49, 50, 34, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 15, bottom 12, below 16, parity counterclockwise, 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 }, conformers { { x { { 25019, 10, -4 }, { 10872, 10, -4 }, { -17015, 10, -4 }, { -40614, 10, -4 }, { -16834, 10, -4 }, { -29312, 10, -4 }, { -5897, 10, -4 }, { 18346, 10, -4 }, { 2538, 10, -3 }, { 7623, 10, -4 }, { -1718, 10, -3 }, { 7419, 10, -4 }, { -17508, 10, -4 }, { -3884, 10, -4 }, { 16498, 10, -4 }, { 14505, 10, -4 }, { 26626, 10, -4 }, { 286, 10, -4 }, { 14272, 10, -4 }, { -16989, 10, -4 }, { -29512, 10, -4 }, { 15962, 10, -4 }, { 36209, 10, -4 }, { -6436, 10, -4 }, { 34437, 10, -4 }, { 21854, 10, -4 }, { 25554, 10, -4 }, { 35572, 10, -4 }, { 1031, 10, -4 }, { 14958, 10, -4 }, { -1684, 10, -3 }, { -53122, 10, -4 }, { -16893, 10, -4 }, { -64386, 10, -4 }, { -5989, 10, -4 }, { -21471, 10, -4 }, { -24149, 10, -4 }, { 27976, 10, -4 }, { 8474, 10, -4 }, { 44054, 10, -4 }, { -1729, 10, -3 }, { 44564, 10, -4 }, { 34189, 10, -4 }, { 31461, 10, -4 }, { 32699, 10, -4 }, { 43019, 10, -4 }, { -4109, 10, -4 }, { 20561, 10, -4 }, { -7929, 10, -4 }, { -25757, 10, -4 }, { -5375, 10, -3 }, { -53843, 10, -4 }, { -1685, 10, -3 }, { -25722, 10, -4 }, { -8128, 10, -4 }, { -74119, 10, -4 }, { -63779, 10, -4 }, { -63687, 10, -4 } }, y { { -29854, 10, -4 }, { 4391, 10, -4 }, { -22012, 10, -4 }, { -2374, 10, -4 }, { -2112, 10, -4 }, { -12333, 10, -4 }, { -7542, 10, -4 }, { 1942, 10, -3 }, { -11018, 10, -4 }, { -23, 10, -2 }, { -2125, 10, -4 }, { 11678, 10, -4 }, { 13348, 10, -4 }, { 18975, 10, -4 }, { -11703, 10, -4 }, { -2195, 10, -4 }, { -1662, 10, -3 }, { 31704, 10, -4 }, { 3171, 10, -3 }, { -8436, 10, -4 }, { -6316, 10, -4 }, { -15477, 10, -4 }, { -2551, 10, -3 }, { 43268, 10, -4 }, { -13942, 10, -4 }, { 42737, 10, -4 }, { -24436, 10, -4 }, { -29447, 10, -4 }, { 54365, 10, -4 }, { 5408, 10, -3 }, { -29327, 10, -4 }, { -5736, 10, -4 }, { -44149, 10, -4 }, { -712, 10, -4 }, { -1773, 10, -3 }, { 17679, 10, -4 }, { 16697, 10, -4 }, { 16582, 10, -4 }, { -11322, 10, -4 }, { -2933, 10, -3 }, { 43638, 10, -4 }, { -10912, 10, -4 }, { -24665, 10, -4 }, { -8452, 10, -4 }, { 42535, 10, -4 }, { -36413, 10, -4 }, { 63302, 10, -4 }, { 62812, 10, -4 }, { -26757, 10, -4 }, { -26775, 10, -4 }, { -1043, 10, -4 }, { -16615, 10, -4 }, { -50055, 10, -4 }, { -46834, 10, -4 }, { -46857, 10, -4 }, { -3118, 10, -4 }, { -5181, 10, -4 }, { 10135, 10, -4 } }, z { { -35468, 10, -4 }, { 32184, 10, -4 }, { -8788, 10, -4 }, { 4276, 10, -4 }, { -20519, 10, -4 }, { 21791, 10, -4 }, { 11307, 10, -4 }, { 622, 10, -4 }, { 21839, 10, -4 }, { 8602, 10, -4 }, { 3594, 10, -4 }, { 3429, 10, -4 }, { 2581, 10, -4 }, { 498, 10, -4 }, { 779, 10, -4 }, { 22529, 10, -4 }, { 9064, 10, -4 }, { -4266, 10, -4 }, { -41, 10, -2 }, { -10045, 10, -4 }, { 11139, 10, -4 }, { -12544, 10, -4 }, { 4478, 10, -4 }, { -8707, 10, -4 }, { 32697, 10, -4 }, { -8193, 10, -4 }, { -17349, 10, -4 }, { -8893, 10, -4 }, { -12824, 10, -4 }, { -12565, 10, -4 }, { -21087, 10, -4 }, { 10364, 10, -4 }, { -1801, 10, -3 }, { 1587, 10, -4 }, { 11574, 10, -4 }, { 11873, 10, -4 }, { -5489, 10, -4 }, { 1801, 10, -4 }, { -19171, 10, -4 }, { 10914, 10, -4 }, { -8966, 10, -4 }, { 29882, 10, -4 }, { 34842, 10, -4 }, { 41675, 10, -4 }, { -799, 10, -3 }, { -12673, 10, -4 }, { -1626, 10, -3 }, { -15808, 10, -4 }, { -26884, 10, -4 }, { -26923, 10, -4 }, { 20245, 10, -4 }, { 11449, 10, -4 }, { -27213, 10, -4 }, { -12117, 10, -4 }, { -1203, 10, -3 }, { 5952, 10, -4 }, { -8392, 10, -4 }, { 257, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F3AA00000001" }, { 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 { 807797, 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 { 66232, 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 { "11513181 2 18341334474720056565", "11578080 2 17772744975519300600", "12160290 23 17764003793063309840", "12788726 201 17610370162869072585", "133893 2 17828174903827643251", "14713325 29 17617955633554775598", "15324884 4 17984409742151267051", "15420108 30 18054776553773561472", "15664445 248 18336840705449542378", "1813 80 18269003006979606843", "18603816 31 16045696118538625268", "19319366 153 16461886742833626334", "21033648 29 17845071997060697955", "21133665 82 17973740353070615348", "21285901 2 17912341170208735468", "23559900 14 18335709360136208891", "3411729 13 18116438235701650593", "376196 1 17683812377402609745", "394222 165 16962906621951800019", "5265222 85 17547847461566358582", "57527293 21 18125970907173089682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66136, 10, -2 }, { 704, 10, -2 }, { 671, 10, -2 }, { 291, 10, -2 }, { 256, 10, -2 }, { 357, 10, -2 }, { -79, 10, -2 }, { -162, 10, -2 }, { 261, 10, -2 }, { -104, 10, -1 }, { 196, 10, -2 }, { 348, 10, -2 }, { -25, 10, -2 }, { 417, 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 { 1452463, 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 { 3676, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 10, 2, 4, 7, 5, 3, 8, 9 } } } } }, 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 { "40", "1 -0.11", "10 0.65", "11 0.39", "12 -0.33", "13 0.18", "14 -0.18", "15 -0.14", "16 0.57", "17 0.12", "19 -0.15", "2 -0.57", "20 0.66", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.3", "26 -0.15", "27 0.11", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "31 0.28", "32 0.28", "35 0.36", "38 0.27", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.57", "7 -0.9", "8 0.03", "9 -0.48" } }, { 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 { "13", "1 1 hydrophobe", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 cation", "1 8 donor", "5 8 12 14 18 19 rings", "5 9 10 15 16 17 rings", "6 15 17 22 23 27 28 rings", "6 18 19 24 26 29 30 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }