PC-Compounds ::= { { id { id cid 68863380 }, 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, 60 }, element { br, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 30, 22, 29, 23, 31, 9, 15, 16, 12, 13, 42, 15, 20, 18, 20, 9, 10, 11, 32, 14, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 43, 44, 45, 17, 46, 47, 48, 18, 19, 21, 22, 49, 24, 23, 50, 23, 25, 26, 27, 51, 28, 52, 30, 53, 30, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 8, bottom 14, below 33, 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, 60 }, conformers { { x { { 51268, 10, -4 }, { -51781, 10, -4 }, { -55547, 10, -4 }, { -1511, 10, 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{ -61202, 10, -4 }, { -67246, 10, -4 }, { -52818, 10, -4 }, { -51883, 10, -4 } }, y { { 53651, 10, -4 }, { -13754, 10, -4 }, { 13689, 10, -4 }, { -19869, 10, -4 }, { -34476, 10, -4 }, { 201, 10, -3 }, { 20634, 10, -4 }, { -32715, 10, -4 }, { -26842, 10, -4 }, { -40506, 10, -4 }, { -21733, 10, -4 }, { -45453, 10, -4 }, { -27426, 10, -4 }, { -37714, 10, -4 }, { -6136, 10, -4 }, { -27469, 10, -4 }, { -1677, 10, -4 }, { 12215, 10, -4 }, { -10385, 10, -4 }, { 15075, 10, -4 }, { 17057, 10, -4 }, { -5273, 10, -4 }, { 8463, 10, -4 }, { 2415, 10, -3 }, { 29412, 10, -4 }, { 27681, 10, -4 }, { 38205, 10, -4 }, { 36474, 10, -4 }, { -16899, 10, -4 }, { 41737, 10, -4 }, { 27875, 10, -4 }, { -39912, 10, -4 }, { -19887, 10, -4 }, { -49241, 10, -4 }, { -34152, 10, -4 }, { -13937, 10, -4 }, { -16937, 10, -4 }, { -50346, 10, -4 }, { -53013, 10, -4 }, { -34153, 10, -4 }, { -19211, 10, -4 }, { -38224, 10, -4 }, { -46318, 10, -4 }, { -33864, 10, -4 }, { -41399, 10, -4 }, { -35904, 10, -4 }, { -31364, 10, -4 }, { -21266, 10, -4 }, { -21173, 10, -4 }, { 27849, 10, -4 }, { 26754, 10, -4 }, { 23661, 10, -4 }, { 42216, 10, -4 }, { 39123, 10, -4 }, { -237, 10, -2 }, { -21887, 10, -4 }, { -7846, 10, -4 }, { 3027, 10, -3 }, { 32884, 10, -4 }, { 31603, 10, -4 } }, z { { 296, 10, -4 }, { 66, 10, -3 }, { 2823, 10, -4 }, { -2305, 10, -4 }, { -2, 10, -1 }, { -1174, 10, -4 }, { 911, 10, -4 }, { 618, 10, -4 }, { 7493, 10, -4 }, { 10574, 10, -4 }, { -6115, 10, -4 }, { 3982, 10, -4 }, { -12053, 10, -4 }, { 14128, 10, -4 }, { -1209, 10, -4 }, { -13559, 10, -4 }, { -229, 10, -4 }, { 844, 10, -4 }, { -288, 10, -4 }, { -103, 10, -4 }, { 1845, 10, -4 }, { 726, 10, -4 }, { 1794, 10, -4 }, { -8, 10, -4 }, { -11997, 10, -4 }, { 12071, 10, -4 }, { -11906, 10, -4 }, { 12163, 10, -4 }, { -12032, 10, -4 }, { 173, 10, -4 }, { 3878, 10, -4 }, { -711, 10, -3 }, { 15378, 10, -4 }, { 14464, 10, -4 }, { 19166, 10, -4 }, { 1176, 10, -4 }, { -14236, 10, -4 }, { 11546, 10, -4 }, { -3628, 10, -4 }, { -20402, 10, -4 }, { -16151, 10, -4 }, { -6399, 10, -4 }, { 7561, 10, -4 }, { 17135, 10, -4 }, { 23238, 10, -4 }, { -10267, 10, -4 }, { -19902, 10, -4 }, { -2023, 10, -3 }, { -597, 10, -4 }, { 2661, 10, -4 }, { -21495, 10, -4 }, { 215, 10, -2 }, { -21335, 10, -4 }, { 2166, 10, -3 }, { -10415, 10, -4 }, { -18413, 10, -4 }, { -16938, 10, -4 }, { 4596, 10, -4 }, { -5106, 10, -4 }, { 13041, 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 "041AC59400000004" }, { 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 { 1243819, 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 { 56001, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype 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} }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 6, 14, 18, 22, 20, 30, 12, 23, 27, 31, 26, 36, 35, 34, 32, 11, 24, 9, 17, 29, 15, 2, 19, 37, 21, 13, 7, 10, 28, 25, 33, 16, 8, 3, 5, 1 } } } } }, 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 { "32", "1 -0.11", "12 0.27", "13 0.27", "15 0.41", "16 0.37", "18 0.31", "19 -0.15", "2 -0.36", "20 0.62", "21 -0.15", "22 0.08", "23 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.11", "31 0.28", "4 -0.84", "42 0.36", "49 0.15", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.62", "9 0.37" } }, { 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 { 72, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "3 4 6 15 cation", "3 6 7 20 cation", "6 17 18 19 21 22 23 rings", "6 24 25 26 27 28 30 rings", "6 5 8 10 11 12 13 rings", "6 6 7 15 17 18 20 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 } } }