PC-Compounds ::= { { id { id cid 71242766 }, 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 { o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 31, 31, 32 }, aid2 { 13, 43, 15, 44, 16, 45, 19, 47, 20, 22, 27, 56, 30, 18, 28, 29, 30, 57, 58, 14, 15, 17, 33, 13, 15, 18, 34, 16, 19, 16, 20, 35, 36, 37, 21, 25, 38, 22, 39, 24, 23, 23, 26, 24, 27, 30, 40, 41, 42, 31, 46, 32, 48, 49, 50, 51, 52, 53, 32, 54, 55 }, order { single, single, single, single, single, single, single, single, double, 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, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 14, top 15, bottom 17, below 33, parity any, type tetrahedral }, tetrahedral { center 12, above 13, top 15, bottom 18, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 16, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 16, bottom 20, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 11, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 11, top 25, bottom 21, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 12, bottom 22, below 39, 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 }, conformers { { x { { 2665, 10, -3 }, { 3401, 10, -4 }, { 7389, 10, -4 }, { 8901, 10, -4 }, { -18478, 10, -4 }, { 24584, 10, -4 }, { -30436, 10, -4 }, { 23127, 10, -4 }, { 39384, 10, -4 }, { 792, 10, -4 }, { -9221, 10, -4 }, { 15494, 10, -4 }, { 14312, 10, -4 }, { -10518, 10, -4 }, { 1748, 10, -4 }, { 3108, 10, -4 }, { -22888, 10, -4 }, { 25524, 10, -4 }, { 12942, 10, -4 }, { -18371, 10, -4 }, { -28907, 10, -4 }, { 22006, 10, -4 }, { -26709, 10, -4 }, { 15956, 10, -4 }, { -32805, 10, -4 }, { -36984, 10, -4 }, { -32434, 10, -4 }, { 43324, 10, -4 }, { 48305, 10, -4 }, { 13854, 10, -4 }, { -42668, 10, -4 }, { -4038, 10, -3 }, { -6138, 10, -4 }, { 18831, 10, -4 }, { -16644, 10, -4 }, { -1611, 10, -4 }, { 1944, 10, -4 }, { -21198, 10, -4 }, { 24732, 10, -4 }, { -35866, 10, -4 }, { -28446, 10, -4 }, { -41922, 10, -4 }, { 25692, 10, -4 }, { 6443, 10, -4 }, { 649, 10, -4 }, { -38884, 10, -4 }, { 9036, 10, -4 }, { 38674, 10, -4 }, { 41247, 10, -4 }, { 54092, 10, -4 }, { 46845, 10, -4 }, { 47378, 10, -4 }, { 58783, 10, -4 }, { -48871, 10, -4 }, { -44813, 10, -4 }, { -23827, 10, -4 }, { -662, 10, -3 }, { -1952, 10, -4 } }, y { { -959, 10, -3 }, { -20836, 10, -4 }, { -27709, 10, -4 }, { 14331, 10, -4 }, { 469, 10, -3 }, { 16278, 10, -4 }, { 23692, 10, -4 }, { 38108, 10, -4 }, { -6381, 10, -4 }, { 33719, 10, -4 }, { -21051, 10, -4 }, { -13131, 10, -4 }, { -7057, 10, -4 }, { -15338, 10, -4 }, { -13896, 10, -4 }, { -14361, 10, -4 }, { -20989, 10, -4 }, { -5321, 10, -4 }, { 816, 10, -3 }, { -2257, 10, -4 }, { -7127, 10, -4 }, { 9421, 10, -4 }, { 1768, 10, -4 }, { 15684, 10, -4 }, { -31017, 10, -4 }, { -3033, 10, -4 }, { 1455, 10, -3 }, { -20419, 10, -4 }, { 678, 10, -4 }, { 30244, 10, -4 }, { 9703, 10, -4 }, { 18486, 10, -4 }, { -31579, 10, -4 }, { -23539, 10, -4 }, { -22431, 10, -4 }, { -381, 10, -3 }, { -9447, 10, -4 }, { -24059, 10, -4 }, { -9055, 10, -4 }, { -28272, 10, -4 }, { -41057, 10, -4 }, { -31572, 10, -4 }, { -6272, 10, -4 }, { -29851, 10, -4 }, { -31636, 10, -4 }, { -9773, 10, -4 }, { 23982, 10, -4 }, { -25479, 10, -4 }, { -26101, 10, -4 }, { -21194, 10, -4 }, { -2305, 10, -4 }, { 11546, 10, -4 }, { -1356, 10, -4 }, { 12764, 10, -4 }, { 28407, 10, -4 }, { 20493, 10, -4 }, { 2687, 10, -3 }, { 43465, 10, -4 } }, z { { 18785, 10, -4 }, { -22083, 10, -4 }, { 23045, 10, -4 }, { 22994, 10, -4 }, { 23568, 10, -4 }, { -21539, 10, -4 }, { 11568, 10, -4 }, { -414, 10, -4 }, { -6777, 10, -4 }, { 3468, 10, -4 }, { -1468, 10, -4 }, { -2451, 10, -4 }, { 11812, 10, -4 }, { 12728, 10, -4 }, { -9661, 10, -4 }, { 19813, 10, -4 }, { -8804, 10, -4 }, { -1128, 10, -3 }, { 11235, 10, -4 }, { 13431, 10, -4 }, { -8773, 10, -4 }, { -11643, 10, -4 }, { 1835, 10, -4 }, { 488, 10, -4 }, { -2769, 10, -4 }, { -19496, 10, -4 }, { 1648, 10, -4 }, { -5607, 10, -4 }, { -1597, 10, -3 }, { 1099, 10, -4 }, { -19669, 10, -4 }, { -9113, 10, -4 }, { -633, 10, -4 }, { -1593, 10, -4 }, { 18481, 10, -4 }, { -12267, 10, -4 }, { 29552, 10, -4 }, { -19208, 10, -4 }, { -21583, 10, -4 }, { 7381, 10, -4 }, { -2431, 10, -4 }, { -8828, 10, -4 }, { 2788, 10, -3 }, { -20075, 10, -4 }, { 28851, 10, -4 }, { -27815, 10, -4 }, { 22078, 10, -4 }, { 2891, 10, -4 }, { -14751, 10, -4 }, { -365, 10, -3 }, { -26417, 10, -4 }, { -15106, 10, -4 }, { -13427, 10, -4 }, { -28041, 10, -4 }, { -9343, 10, -4 }, { 17892, 10, -4 }, { 4512, 10, -4 }, { 4139, 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 "043F140E00000001" }, { 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 { 1107051, 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 { 86451, 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 { "10165383 225 17241915145184098241", "10863032 1 16081376206618740442", "11578080 2 17561366210141940832", "11640471 11 18114449094544230831", "12107698 1 18339076115842352967", "12156800 1 13245451250095148489", "12363563 72 14979953679299802215", "12422481 6 17119768006068229450", "12608794 3 17120890611593367170", "12788726 201 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TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60163, 10, -2 }, { 724, 10, -2 }, { 359, 10, -2 }, { 226, 10, -2 }, { 11, 10, -2 }, { 166, 10, -2 }, { 45, 10, -2 }, { 5, 10, -1 }, { -419, 10, -2 }, { 1, 10, -2 }, { 33, 10, -2 }, { 6, 10, -2 }, { -36, 10, -2 }, { -23, 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 { 1322043, 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 { 3171, 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, 9, 24, 25, 17, 2, 16, 18, 12, 8, 26, 13, 4, 15, 21, 22, 20, 10, 19, 3, 27, 14, 23, 5, 7, 6, 11 } } } } }, 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 -0.68", "10 -0.8", "13 0.42", "14 0.06", "15 0.28", "16 0.28", "17 0.14", "18 0.33", "19 -0.06", "2 -0.68", "20 0.42", "21 -0.14", "22 0.49", "23 0.09", "24 0.03", "26 -0.15", "27 0.08", "28 0.27", "29 0.27", "3 -0.68", "30 0.62", "31 -0.15", "32 -0.15", "4 -0.53", "43 0.4", "44 0.4", "45 0.4", "46 0.15", "47 0.45", "5 -0.57", "54 0.15", "55 0.15", "56 0.45", "57 0.37", "58 0.37", "6 -0.57", "7 -0.53", "8 -0.57", "9 -0.81" } }, { 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 { 28, 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 { "17", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 cation", "6 11 12 13 14 15 16 rings", "6 11 14 17 20 21 23 rings", "6 12 13 18 19 22 24 rings", "6 21 23 26 27 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 3, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 264 } } }