PC-Compounds ::= { { id { id cid 21215571 }, 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 }, element { br, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 20, 21, 23, 10, 11, 12, 20, 22, 23, 21, 23, 42, 9, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 14, 16, 37, 17, 38, 16, 17, 18, 39, 40, 19, 41, 20, 21, 24, 25, 26, 43, 27, 44, 28, 45, 28, 46 }, order { single, double, double, double, 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 18, ltop 15, lbottom 41, right 19, rtop 20, rbottom 21, parity same, type planar } }, 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 }, conformers { { x { { 8809, 10, -3 }, { 22069, 10, -4 }, { -10732, 10, -4 }, { 33279, 10, -4 }, { -60041, 10, -4 }, { 28664, 10, -4 }, { 11685, 10, -4 }, { -82301, 10, -4 }, { -81594, 10, -4 }, { -67804, 10, -4 }, { -68431, 10, -4 }, { -46473, 10, -4 }, { -39919, 10, -4 }, { -39297, 10, -4 }, { -19012, 10, -4 }, { -26189, 10, -4 }, { -25566, 10, -4 }, { -4537, 10, -4 }, { 507, 10, -3 }, { 19306, 10, -4 }, { 976, 10, -4 }, { 42719, 10, -4 }, { 25297, 10, -4 }, { 47531, 10, -4 }, { 51432, 10, -4 }, { 61053, 10, -4 }, { 64957, 10, -4 }, { 69766, 10, -4 }, { -85663, 10, -4 }, { -89099, 10, -4 }, { -81129, 10, -4 }, { -9016, 10, -3 }, { -6601, 10, -3 }, { -65645, 10, -4 }, { -64327, 10, -4 }, { -69963, 10, -4 }, { -45124, 10, -4 }, { -43978, 10, -4 }, { -21216, 10, -4 }, { -20098, 10, -4 }, { -2065, 10, -4 }, { 9297, 10, -4 }, { 40877, 10, -4 }, { 47817, 10, -4 }, { 64644, 10, -4 }, { 71609, 10, -4 } }, y { { 10741, 10, -4 }, { 17634, 10, -4 }, { -15929, 10, -4 }, { -26816, 10, -4 }, { 1494, 10, -4 }, { -4269, 10, -4 }, { -209, 10, -2 }, { 1253, 10, -4 }, { -5924, 10, -4 }, { 1104, 10, -4 }, { -941, 10, -4 }, { 3856, 10, -4 }, { 4022, 10, -4 }, { 6078, 10, -4 }, { 8635, 10, -4 }, { 6412, 10, -4 }, { 8469, 10, -4 }, { 11164, 10, -4 }, { 1831, 10, -4 }, { 6072, 10, -4 }, { -12264, 10, -4 }, { -721, 10, -4 }, { -1789, 10, -3 }, { 8614, 10, -4 }, { -6641, 10, -4 }, { 1203, 10, -3 }, { -3225, 10, -4 }, { 6112, 10, -4 }, { 11586, 10, -4 }, { -3569, 10, -4 }, { -16763, 10, -4 }, { -3787, 10, -4 }, { 9763, 10, -4 }, { -8108, 10, -4 }, { -8572, 10, -4 }, { 8378, 10, -4 }, { 2424, 10, -4 }, { 5954, 10, -4 }, { 6533, 10, -4 }, { 1017, 10, -3 }, { 21689, 10, -4 }, { -30695, 10, -4 }, { 13254, 10, -4 }, { -13872, 10, -4 }, { 1931, 10, -3 }, { -7916, 10, -4 } }, z { { 302, 10, -4 }, { -5395, 10, -4 }, { 609, 10, -4 }, { 5378, 10, -4 }, { 268, 10, -4 }, { 146, 10, -4 }, { 1633, 10, -4 }, { 7847, 10, -4 }, { -5519, 10, -4 }, { 12638, 10, -4 }, { -11441, 10, -4 }, { -286, 10, -4 }, { -12597, 10, -4 }, { 11469, 10, -4 }, { -1403, 10, -4 }, { -13156, 10, -4 }, { 10909, 10, -4 }, { -1994, 10, -4 }, { -1241, 10, -4 }, { -2194, 10, -4 }, { 349, 10, -4 }, { 183, 10, -4 }, { 2361, 10, -4 }, { 9364, 10, -4 }, { -8961, 10, -4 }, { 94, 10, -2 }, { -8924, 10, -4 }, { 256, 10, -4 }, { 6352, 10, -4 }, { 14926, 10, -4 }, { -3907, 10, -4 }, { -1197, 10, -3 }, { 19098, 10, -4 }, { 18168, 10, -4 }, { -18139, 10, -4 }, { -16999, 10, -4 }, { -21991, 10, -4 }, { 21264, 10, -4 }, { -22825, 10, -4 }, { 20153, 10, -4 }, { -3184, 10, -4 }, { 2942, 10, -4 }, { 16599, 10, -4 }, { -16227, 10, -4 }, { 16629, 10, -4 }, { -16127, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0143B95300000001" }, { 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 { 109839, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50747, 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 { "10 15 17822009835310473792", "10050765 1 18122061992310512324", "10165383 225 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source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54962, 10, -2 }, { 2494, 10, -2 }, { 159, 10, -2 }, { 111, 10, -2 }, { 621, 10, -2 }, { 87, 10, -2 }, { -4, 10, -2 }, { -427, 10, -2 }, { 5, 10, -1 }, { -189, 10, -2 }, { 24, 10, -2 }, { 98, 10, -2 }, { -13, 10, -2 }, { -4, 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 { 1190309, 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 { 3056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "36", "1 -0.11", "10 0.37", "11 0.37", "12 0.1", "13 -0.15", "14 -0.15", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.18", "19 0.03", "2 -0.57", "20 0.62", "21 0.62", "22 0.12", "23 0.69", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "3 -0.57", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.84", "6 -0.24", "7 -0.49" } }, { 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 { 44, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "6 12 13 14 15 16 17 rings", "6 22 24 25 26 27 28 rings", "6 6 7 19 20 21 23 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }