PC-Compounds ::= { { id { id cid 53495081 }, 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, 61, 62, 63, 64 }, element { cl, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 35, 18, 56, 18, 19, 26, 36, 27, 37, 13, 19, 48, 16, 20, 21, 16, 17, 25, 29, 12, 13, 38, 39, 14, 15, 40, 18, 41, 42, 43, 44, 45, 46, 47, 22, 19, 21, 23, 24, 49, 26, 27, 25, 28, 29, 50, 32, 30, 31, 33, 51, 52, 34, 53, 34, 54, 35, 55, 35, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 18, bottom 11, below 41, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -60991, 10, -4 }, { 40109, 10, -4 }, { 60322, 10, -4 }, { 25107, 10, -4 }, { 739, 10, -3 }, { -23434, 10, -4 }, { 35635, 10, -4 }, { -879, 10, -3 }, { 10741, 10, -4 }, { -49014, 10, -4 }, { 59798, 10, -4 }, { 59032, 10, -4 }, { 48666, 10, -4 }, { 59358, 10, -4 }, { 70166, 10, -4 }, { -1869, 10, -4 }, { 11951, 10, -4 }, { 5034, 10, -3 }, { 24777, 10, -4 }, { -22284, 10, -4 }, { -35, 10, -4 }, { -7843, 10, -4 }, { -31283, 10, -4 }, { -26659, 10, -4 }, { -4474, 10, -3 }, { -298, 10, -3 }, { -18462, 10, -4 }, { -27166, 10, -4 }, { -40009, 10, -4 }, { -8734, 10, -4 }, { -24216, 10, -4 }, { -53676, 10, -4 }, { -36316, 10, -4 }, { -1935, 10, -3 }, { -49586, 10, -4 }, { 11607, 10, -4 }, { -17561, 10, -4 }, { 69508, 10, -4 }, { 59904, 10, -4 }, { 4951, 10, -3 }, { 49505, 10, -4 }, { 68328, 10, -4 }, { 59354, 10, -4 }, { 50584, 10, -4 }, { 80019, 10, -4 }, { 69954, 10, -4 }, { 69033, 10, -4 }, { 34211, 10, -4 }, { -285, 10, -3 }, { -20007, 10, -4 }, { -17017, 10, -4 }, { -43993, 10, -4 }, { -5527, 10, -4 }, { -32499, 10, -4 }, { -64106, 10, -4 }, { 41688, 10, -4 }, { -32974, 10, -4 }, { -23842, 10, -4 }, { 15519, 10, -4 }, { 3724, 10, -4 }, { 19912, 10, -4 }, { -1898, 10, -3 }, { -6896, 10, -4 }, { -22551, 10, -4 } }, y { { -4252, 10, -3 }, { -2554, 10, -3 }, { -32189, 10, -4 }, { -25442, 10, -4 }, { 33839, 10, -4 }, { 7215, 10, -4 }, { -8849, 10, -4 }, { -1149, 10, -4 }, { 4721, 10, -4 }, { 815, 10, -4 }, { -438, 10, -3 }, { 6663, 10, -4 }, { -14964, 10, -4 }, { 181, 10, -4 }, { 17064, 10, -4 }, { 8115, 10, -4 }, { -7242, 10, -4 }, { -2517, 10, -3 }, { -14692, 10, -4 }, { -8, 10, -2 }, { -11086, 10, -4 }, { 20167, 10, -4 }, { -10809, 10, -4 }, { 993, 10, -3 }, { -9587, 10, -4 }, { 32661, 10, -4 }, { 19287, 10, -4 }, { -21804, 10, -4 }, { 1026, 10, -3 }, { 44277, 10, -4 }, { 30903, 10, -4 }, { -19531, 10, -4 }, { -31605, 10, -4 }, { 43397, 10, -4 }, { -30464, 10, -4 }, { 47056, 10, -4 }, { 1272, 10, -4 }, { -9463, 10, -4 }, { 581, 10, -4 }, { 12008, 10, -4 }, { -20956, 10, -4 }, { -5965, 10, -4 }, { 784, 10, -3 }, { -6124, 10, -4 }, { 12446, 10, -4 }, { 21977, 10, -4 }, { 248, 10, -2 }, { -249, 10, -4 }, { -19672, 10, -4 }, { 178, 10, -2 }, { -2301, 10, -3 }, { 18381, 10, -4 }, { 54329, 10, -4 }, { 303, 10, -2 }, { -18733, 10, -4 }, { -32065, 10, -4 }, { -4, 10, 0 }, { 52434, 10, -4 }, { 52355, 10, -4 }, { 52668, 10, -4 }, { 46104, 10, -4 }, { 7691, 10, -4 }, { -615, 10, -4 }, { -8281, 10, -4 } }, z { { -5844, 10, -4 }, { -21463, 10, -4 }, { -13816, 10, -4 }, { 11183, 10, -4 }, { 6601, 10, -4 }, { -18981, 10, -4 }, { -1138, 10, -4 }, { 661, 10, -3 }, { -2179, 10, -4 }, { 17678, 10, -4 }, { -1268, 10, -4 }, { 9518, 10, -4 }, { -1449, 10, -4 }, { 23411, 10, -4 }, { 8508, 10, -4 }, { -682, 10, -4 }, { 444, 10, -3 }, { -12595, 10, -4 }, { 5253, 10, -4 }, { 10126, 10, -4 }, { 9977, 10, -4 }, { -603, 10, -3 }, { 6223, 10, -4 }, { 17757, 10, -4 }, { 10274, 10, -4 }, { -2181, 10, -4 }, { -15034, 10, -4 }, { -1498, 10, -4 }, { 21239, 10, -4 }, { -7335, 10, -4 }, { -20188, 10, -4 }, { 6392, 10, -4 }, { -5236, 10, -4 }, { -1634, 10, -3 }, { -1286, 10, -4 }, { 9885, 10, -4 }, { -30532, 10, -4 }, { -511, 10, -4 }, { -11077, 10, -4 }, { 8465, 10, -4 }, { 7712, 10, -4 }, { 24732, 10, -4 }, { 31245, 10, -4 }, { 25129, 10, -4 }, { 9751, 10, -4 }, { -1275, 10, -4 }, { 16174, 10, -4 }, { -6363, 10, -4 }, { 15935, 10, -4 }, { 21152, 10, -4 }, { -514, 10, -3 }, { 27232, 10, -4 }, { -4836, 10, -4 }, { -27196, 10, -4 }, { 9438, 10, -4 }, { -28616, 10, -4 }, { -11272, 10, -4 }, { -20359, 10, -4 }, { 1132, 10, -4 }, { 1502, 10, -3 }, { 16959, 10, -4 }, { -39285, 10, -4 }, { -2896, 10, -3 }, { -32375, 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 "0330452900000001" }, { 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 { 1314758, 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 { 71141, 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 { "10462674 369 17024326307794833675", "11069576 57 17766552835491247183", "11331351 85 18341906199201595985", "12633046 712 17702941427431071690", "12788726 201 18041844987150137267", "13009979 54 18271258222088988267", "13782708 43 18339927001121177290", "13911987 19 16515985734013384507", "14068700 675 17967529107823690358", "15131766 46 17489297638342093552", "15361156 5 18189641392059339166", "17980427 23 17918004862769116601", "23559900 14 18130783503911402347", "24771293 8 18340772662621504696", "3380486 145 18261398823781213817", "376196 1 16524681479741363965", "4409770 3 18046349635097641693", "497634 4 18130234774135683834", "5080951 261 18057306323897361798", "5171179 24 18336818801570584873", "57527295 17 16951660620367294507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71404, 10, -2 }, { 144, 10, -1 }, { 585, 10, -2 }, { 212, 10, -2 }, { 1792, 10, -2 }, { 458, 10, -2 }, { -62, 10, -2 }, { -1468, 10, -2 }, { 3, 10, 0 }, { -28, 10, -1 }, { -238, 10, -2 }, { -37, 10, -2 }, { 57, 10, -2 }, { 221, 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 { 1544683, 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 { 3923, 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, 35, 39, 3, 10, 58, 4, 48, 34, 30, 25, 72, 2, 31, 37, 64, 63, 36, 13, 47, 69, 71, 21, 57, 67, 19, 66, 46, 29, 54, 42, 23, 43, 65, 22, 32, 41, 60, 5, 11, 52, 7, 28, 8, 62, 24, 38, 70, 27, 26, 56, 53, 6, 18, 40, 68, 49, 50, 17, 61, 9, 20, 12, 44, 33, 51, 45, 55, 15, 16, 14, 59 } } } } }, 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 { "43", "1 -0.18", "10 -0.62", "13 0.36", "16 0.13", "17 0.14", "18 0.66", "19 0.72", "2 -0.65", "20 -0.02", "21 -0.3", "22 0.05", "24 -0.15", "25 0.31", "26 0.08", "27 0.08", "28 -0.15", "29 0.16", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.18", "36 0.28", "37 0.28", "4 -0.57", "48 0.37", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.5", "57 0.15", "58 0.15", "6 -0.36", "7 -0.73", "8 0.33", "9 -0.57" } }, { 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 { 1, 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 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 12 14 15 hydrophobe", "3 2 3 18 anion", "3 8 9 16 cation", "5 8 9 16 17 21 rings", "6 10 20 23 24 25 29 rings", "6 22 26 27 30 31 34 rings", "6 23 25 28 32 33 35 rings" } } }, count { heavy-atom 37, 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 2 } } }