PC-Compounds ::= { { id { id cid 34231 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, o, o, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 47, 48 }, aid2 { 22, 25, 24, 26, 23, 27, 25, 26, 27, 28, 29, 30, 34, 70, 35, 71, 36, 72, 40, 73, 41, 74, 42, 75, 19, 28, 58, 20, 29, 59, 21, 30, 60, 22, 26, 49, 23, 25, 50, 24, 27, 51, 52, 53, 54, 55, 56, 57, 31, 32, 33, 34, 37, 35, 38, 36, 39, 40, 41, 42, 43, 61, 44, 62, 45, 63, 46, 47, 48, 46, 64, 47, 65, 48, 66, 67, 68, 69 }, order { single, single, single, single, single, single, double, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 16, top 22, bottom 26, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 17, top 23, bottom 25, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 18, top 24, bottom 27, below 51, parity clockwise, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 13106, 10, -4 }, { -359, 10, -3 }, { -1617, 10, -3 }, { 5395, 10, -4 }, { -12501, 10, -4 }, { -17497, 10, -4 }, { 36991, 10, -4 }, { 15485, 10, -4 }, { -50007, 10, -4 }, { 42608, 10, -4 }, { 36663, 10, -4 }, { -61769, 10, -4 }, { 58819, 10, -4 }, { 47135, 10, -4 }, { -83675, 10, -4 }, { 2083, 10, -3 }, { 1142, 10, -3 }, { -37893, 10, -4 }, { 11402, 10, -4 }, { 5301, 10, -4 }, { -25603, 10, -4 }, { 13998, 10, -4 }, { -9808, 10, -4 }, { -16425, 10, -4 }, { 8176, 10, -4 }, { -2897, 10, -4 }, { -19358, 10, -4 }, { 33022, 10, -4 }, { 16067, 10, -4 }, { -49243, 10, -4 }, { 41726, 10, -4 }, { 2187, 10, -3 }, { -61032, 10, -4 }, { 462, 10, -2 }, { 3196, 10, -3 }, { -66842, 10, -4 }, { 45429, 10, -4 }, { 17102, 10, -4 }, { -66278, 10, -4 }, { 54376, 10, -4 }, { 37279, 10, -4 }, { -779, 10, -2 }, { 53603, 10, -4 }, { 2242, 10, -3 }, { -77335, 10, -4 }, { 58077, 10, -4 }, { 32509, 10, -4 }, { -83146, 10, -4 }, { 12516, 10, -4 }, { 9781, 10, -4 }, { -28046, 10, -4 }, { 24093, 10, -4 }, { 6695, 10, -4 }, { -12356, 10, -4 }, { -14014, 10, -4 }, { -14395, 10, -4 }, { -21138, 10, -4 }, { 18444, 10, -4 }, { 12558, 10, -4 }, { -38114, 10, -4 }, { 41996, 10, -4 }, { 9089, 10, -4 }, { -61829, 10, -4 }, { 5648, 10, -3 }, { 18678, 10, -4 }, { -81416, 10, -4 }, { 64439, 10, -4 }, { 3656, 10, -3 }, { -91756, 10, -4 }, { 37253, 10, -4 }, { 32835, 10, -4 }, { -54431, 10, -4 }, { 64284, 10, -4 }, { 4957, 10, -3 }, { -91181, 10, -4 } }, y { { 10699, 10, -4 }, { 17674, 10, -4 }, { -2683, 10, -4 }, { 8126, 10, -4 }, { 34501, 10, -4 }, { -15577, 10, -4 }, { 42445, 10, -4 }, { -36479, 10, -4 }, { 22378, 10, -4 }, { 5627, 10, -4 }, { -45738, 10, -4 }, { -13161, 10, -4 }, { -6049, 10, -4 }, { -48721, 10, -4 }, { -23392, 10, -4 }, { 26119, 10, -4 }, { -14121, 10, -4 }, { 3096, 10, -4 }, { 31116, 10, -4 }, { -10828, 10, -4 }, { 7342, 10, -4 }, { 25031, 10, -4 }, { -1311, 10, -3 }, { 14053, 10, -4 }, { 3585, 10, -4 }, { 28314, 10, -4 }, { -512, 10, -3 }, { 32302, 10, -4 }, { -2687, 10, -3 }, { 11096, 10, -4 }, { 25766, 10, -4 }, { -28703, 10, -4 }, { 5371, 10, -4 }, { 12674, 10, -4 }, { -38064, 10, -4 }, { -6551, 10, -4 }, { 3291, 10, -3 }, { -20895, 10, -4 }, { 12083, 10, -4 }, { 6728, 10, -4 }, { -39618, 10, -4 }, { -1176, 10, -3 }, { 26963, 10, -4 }, { -2245, 10, -3 }, { 6875, 10, -4 }, { 13873, 10, -4 }, { -31811, 10, -4 }, { -5046, 10, -4 }, { 42012, 10, -4 }, { -17299, 10, -4 }, { 14278, 10, -4 }, { 27447, 10, -4 }, { 28799, 10, -4 }, { -23027, 10, -4 }, { -12415, 10, -4 }, { 725, 10, -3 }, { 22968, 10, -4 }, { 17662, 10, -4 }, { -657, 10, -3 }, { -5974, 10, -4 }, { 43111, 10, -4 }, { -13679, 10, -4 }, { 21369, 10, -4 }, { 32525, 10, -4 }, { -16402, 10, -4 }, { 12099, 10, -4 }, { 9362, 10, -4 }, { -32915, 10, -4 }, { -8991, 10, -4 }, { 11109, 10, -4 }, { -42921, 10, -4 }, { -8169, 10, -4 }, { -8498, 10, -4 }, { -48386, 10, -4 }, { -2544, 10, -3 } }, z { { -24272, 10, -4 }, { 1158, 10, -4 }, { -2256, 10, -3 }, { -45788, 10, -4 }, { -11767, 10, -4 }, { -3456, 10, -4 }, { -5235, 10, -4 }, { -22763, 10, -4 }, { -1789, 10, -4 }, { -2348, 10, -4 }, { -9561, 10, -4 }, { -512, 10, -3 }, { 16766, 10, -4 }, { 15852, 10, -4 }, { 8289, 10, -4 }, { -2027, 10, -4 }, { -18111, 10, -4 }, { 2624, 10, -4 }, { -11728, 10, -4 }, { -30755, 10, -4 }, { -3577, 10, -4 }, { -25502, 10, -4 }, { -30261, 10, -4 }, { 66, 10, -2 }, { -34749, 10, -4 }, { -7321, 10, -4 }, { -9531, 10, -4 }, { 441, 10, -4 }, { -15135, 10, -4 }, { 3005, 10, -4 }, { 10551, 10, -4 }, { -1582, 10, -4 }, { 10004, 10, -4 }, { 8766, 10, -4 }, { 688, 10, -4 }, { 5679, 10, -4 }, { 21944, 10, -4 }, { 8948, 10, -4 }, { 21049, 10, -4 }, { 18377, 10, -4 }, { 1349, 10, -3 }, { 12401, 10, -4 }, { 31554, 10, -4 }, { 21747, 10, -4 }, { 27769, 10, -4 }, { 29771, 10, -4 }, { 24019, 10, -4 }, { 23446, 10, -4 }, { -1224, 10, -3 }, { -38385, 10, -4 }, { -11697, 10, -4 }, { -28992, 10, -4 }, { -32752, 10, -4 }, { -26349, 10, -4 }, { -40355, 10, -4 }, { 14958, 10, -4 }, { 10925, 10, -4 }, { 3082, 10, -4 }, { -11426, 10, -4 }, { 7215, 10, -4 }, { 23458, 10, -4 }, { 7673, 10, -4 }, { 24532, 10, -4 }, { 40428, 10, -4 }, { 29955, 10, -4 }, { 36373, 10, -4 }, { 3734, 10, -3 }, { 34043, 10, -4 }, { 28777, 10, -4 }, { -8304, 10, -4 }, { -18017, 10, -4 }, { -905, 10, -3 }, { 24429, 10, -4 }, { 25262, 10, -4 }, { 14125, 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 "000085B700000002" }, { 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 { 1265599, 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 { 91376, 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 { "10190108 129 18409731755640723370", "12422481 6 18408876334967319948", "12717326 69 18189063147716918707", "12741549 16 15407829565868156926", "13383668 262 16808453701261455659", "13782708 43 16153978136723476009", "14068700 675 17752218197098335975", "14395042 70 18271264754048176672", "14747281 78 13542470881749490303", "15297060 5 17561071549647545994", "19315092 285 17387147368054280567", "21133410 38 17914588748913418090", "27425 322 17701532046771683888", "4112364 45 17917708002412040210", "86090 222 17603307024942550538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 88483, 10, -2 }, { 183, 10, -1 }, { 578, 10, -2 }, { 385, 10, -2 }, { 4349, 10, -2 }, { 338, 10, -2 }, { -23, 10, -1 }, { -2, 10, -2 }, { 2156, 10, -2 }, { -1102, 10, -2 }, { 74, 10, -2 }, { -201, 10, -2 }, { -2, 10, -1 }, { 51, 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 { 1914267, 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 { 4742, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 14, 35, 21, 4, 8, 41, 36, 43, 39, 20, 38, 9, 29, 31, 37, 10, 24, 47, 32, 15, 23, 46, 48, 40, 7, 45, 25, 42, 34, 27, 16, 5, 13, 44, 28, 19, 11, 12, 33, 30, 22, 6, 17, 1, 26, 3, 18 } } } } }, 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 { "66", "1 -0.43", "10 -0.53", "11 -0.53", "12 -0.53", "13 -0.53", "14 -0.53", "15 -0.53", "16 -0.73", "17 -0.73", "18 -0.73", "19 0.36", "2 -0.43", "20 0.36", "21 0.36", "22 0.28", "23 0.28", "24 0.28", "25 0.66", "26 0.66", "27 0.66", "28 0.54", "29 0.54", "3 -0.43", "30 0.54", "31 0.09", "32 0.09", "33 0.09", "34 0.08", "35 0.08", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.08", "41 0.08", "42 0.08", "43 -0.15", "44 -0.15", "45 -0.15", "46 -0.15", "47 -0.15", "48 -0.15", "5 -0.57", "58 0.37", "59 0.37", "6 -0.57", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.45", "71 0.45", "72 0.45", "73 0.45", "74 0.45", "75 0.45", "8 -0.57", "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 { 108, 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 { "18", "1 10 donor", "1 11 donor", "1 12 donor", "1 13 donor", "1 14 donor", "1 15 donor", "1 16 donor", "1 17 donor", "1 18 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 31 34 37 40 43 46 rings", "6 32 35 38 41 44 47 rings", "6 33 36 39 42 45 48 rings" } } }, count { heavy-atom 48, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 998 } } }