PC-Compounds ::= { { id { id cid 70029204 }, 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 }, element { cl, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 20, 20, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 36, 36, 37, 38, 38, 38, 39, 39 }, aid2 { 34, 16, 20, 19, 21, 27, 66, 27, 31, 38, 35, 39, 11, 13, 19, 17, 21, 22, 12, 27, 40, 14, 41, 42, 14, 43, 44, 45, 46, 17, 24, 25, 26, 18, 21, 47, 48, 49, 19, 50, 51, 23, 28, 52, 23, 29, 30, 53, 54, 55, 56, 57, 58, 59, 60, 61, 31, 32, 33, 62, 34, 63, 35, 36, 64, 34, 65, 37, 37, 67, 68, 39, 69, 70, 71, 72 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 27, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 18, bottom 21, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 28, bottom 23, below 52, 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, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 27704, 10, -4 }, { -4046, 10, -4 }, { -29839, 10, -4 }, { -525, 10, -3 }, { -66024, 10, -4 }, { -63271, 10, -4 }, { 3506, 10, -3 }, { 43752, 10, -4 }, { -46072, 10, -4 }, { 8527, 10, -4 }, { -5599, 10, -3 }, { -66165, 10, -4 }, { -50713, 10, -4 }, { -65435, 10, -4 }, { 27645, 10, -4 }, { -10263, 10, -4 }, { 14569, 10, -4 }, { -23829, 10, -4 }, { -33403, 10, -4 }, { 9989, 10, -4 }, { -2058, 10, -4 }, { 13558, 10, -4 }, { 1374, 10, -3 }, { 38029, 10, -4 }, { 33185, 10, -4 }, { 25374, 10, -4 }, { -62041, 10, -4 }, { 14707, 10, -4 }, { 18495, 10, -4 }, { 17967, 10, -4 }, { 27258, 10, -4 }, { 6218, 10, -4 }, { 22877, 10, -4 }, { 22474, 10, -4 }, { 31427, 10, -4 }, { 10275, 10, -4 }, { 22878, 10, -4 }, { 45931, 10, -4 }, { 52761, 10, -4 }, { -51111, 10, -4 }, { -76284, 10, -4 }, { -62997, 10, -4 }, { -49107, 10, -4 }, { -45009, 10, -4 }, { -71547, 10, -4 }, { -68952, 10, -4 }, { -11905, 10, -4 }, { 1587, 10, -3 }, { 7318, 10, -4 }, { -28146, 10, -4 }, { -22803, 10, -4 }, { 14724, 10, -4 }, { 39443, 10, -4 }, { 47819, 10, -4 }, { 35723, 10, -4 }, { 42549, 10, -4 }, { 26038, 10, -4 }, { 3518, 10, -3 }, { 17717, 10, -4 }, { 34584, 10, -4 }, { 22349, 10, -4 }, { 18542, 10, -4 }, { 17983, 10, -4 }, { -3584, 10, -4 }, { 26401, 10, -4 }, { -70029, 10, -4 }, { 3641, 10, -4 }, { 25994, 10, -4 }, { 42059, 10, -4 }, { 52961, 10, -4 }, { 56253, 10, -4 }, { 61397, 10, -4 } }, y { { -408, 10, -3 }, { -3982, 10, -4 }, { -4592, 10, -4 }, { 25583, 10, -4 }, { -11645, 10, -4 }, { 8953, 10, -4 }, { -11758, 10, -4 }, { -39243, 10, -4 }, { -2124, 10, -4 }, { 24861, 10, -4 }, { -10817, 10, -4 }, { -13546, 10, -4 }, { 2773, 10, -4 }, { -1013, 10, -4 }, { 36927, 10, -4 }, { 8663, 10, -4 }, { 37812, 10, -4 }, { 7585, 10, -4 }, { -304, 10, -4 }, { -4323, 10, -4 }, { 20316, 10, -4 }, { 17641, 10, -4 }, { 3464, 10, -4 }, { 29161, 10, -4 }, { 50966, 10, -4 }, { 29439, 10, -4 }, { -3197, 10, -4 }, { -18783, 10, -4 }, { 24729, 10, -4 }, { -3045, 10, -4 }, { -22076, 10, -4 }, { -28866, 10, -4 }, { 18046, 10, -4 }, { 4184, 10, -4 }, { -35407, 10, -4 }, { -42206, 10, -4 }, { -45496, 10, -4 }, { -16422, 10, -4 }, { -28178, 10, -4 }, { -19885, 10, -4 }, { -15421, 10, -4 }, { -22229, 10, -4 }, { 1355, 10, -3 }, { -2372, 10, -4 }, { 695, 10, -3 }, { -2706, 10, -4 }, { 10833, 10, -4 }, { 44007, 10, -4 }, { 4352, 10, -3 }, { 17542, 10, -4 }, { 2604, 10, -4 }, { 645, 10, -4 }, { 33558, 10, -4 }, { 29576, 10, -4 }, { 18521, 10, -4 }, { 50463, 10, -4 }, { 56835, 10, -4 }, { 56449, 10, -4 }, { 3439, 10, -3 }, { 29199, 10, -4 }, { 19042, 10, -4 }, { 35556, 10, -4 }, { -13894, 10, -4 }, { -26585, 10, -4 }, { 23829, 10, -4 }, { -6845, 10, -4 }, { -50036, 10, -4 }, { -55901, 10, -4 }, { -19109, 10, -4 }, { -8123, 10, -4 }, { -25605, 10, -4 }, { -31425, 10, -4 } }, z { { -48058, 10, -4 }, { 4113, 10, -4 }, { -9812, 10, -4 }, { 1925, 10, -3 }, { -20921, 10, -4 }, { -11553, 10, -4 }, { 11711, 10, -4 }, { 12063, 10, -4 }, { 6499, 10, -4 }, { 499, 10, -4 }, { 306, 10, -4 }, { 11322, 10, -4 }, { 19453, 10, -4 }, { 20011, 10, -4 }, { 11774, 10, -4 }, { 2831, 10, -4 }, { 3594, 10, -4 }, { 9745, 10, -4 }, { 1176, 10, -4 }, { 1459, 10, -4 }, { 8562, 10, -4 }, { -10873, 10, -4 }, { -11112, 10, -4 }, { 3467, 10, -4 }, { 14729, 10, -4 }, { 25016, 10, -4 }, { -11098, 10, -4 }, { 2056, 10, -4 }, { -21983, 10, -4 }, { -22854, 10, -4 }, { 7183, 10, -4 }, { -2516, 10, -4 }, { -33405, 10, -4 }, { -33894, 10, -4 }, { 7457, 10, -4 }, { -1991, 10, -4 }, { 3007, 10, -4 }, { 1975, 10, -3 }, { 13038, 10, -4 }, { -3425, 10, -4 }, { 7606, 10, -4 }, { 17227, 10, -4 }, { 20358, 10, -4 }, { 27261, 10, -4 }, { 15601, 10, -4 }, { 30226, 10, -4 }, { -7807, 10, -4 }, { -5305, 10, -4 }, { 9563, 10, -4 }, { 11263, 10, -4 }, { 19453, 10, -4 }, { 10018, 10, -4 }, { -6454, 10, -4 }, { 8419, 10, -4 }, { 2542, 10, -4 }, { 20396, 10, -4 }, { 20605, 10, -4 }, { 5454, 10, -4 }, { 31084, 10, -4 }, { 3096, 10, -3 }, { 23464, 10, -4 }, { -22532, 10, -4 }, { -2347, 10, -3 }, { -6619, 10, -4 }, { -41909, 10, -4 }, { -28481, 10, -4 }, { -5549, 10, -4 }, { 3291, 10, -4 }, { 29656, 10, -4 }, { 20964, 10, -4 }, { 2961, 10, -4 }, { 18924, 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 "042C8F9400000001" }, { 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 { 1352235, 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 { 71164, 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 { "10169797 241 18342469157512804045", "10305334 12 17982444099868285024", "11552529 35 17399514525147182426", "11763715 3 17981626870111830370", "12166972 35 17968104070690323018", "131258 43 18052838965821201078", "133893 2 16520518909438825774", "13782708 43 17313681399391785419", "14674994 50 17251461989662790789", "14955137 171 18410577245306637146", "15927050 60 18053097621435590170", "19315092 285 18059844100519423649", "19319366 153 18127124397775286701", "21421861 104 18272942617445791025", "21716022 299 17974040295382669550", "23559900 14 17603864490723913251", "3380486 145 17906460930510578136", "376196 1 17413874558821942792", "44280117 145 17332268402725821358", "44802255 64 15726488119076156430", "57527452 28 17968390009166130870", "6669772 16 18197494232843196808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75342, 10, -2 }, { 1295, 10, -2 }, { 591, 10, -2 }, { 33, 10, -1 }, { 328, 10, -1 }, { 33, 10, -2 }, { -439, 10, -2 }, { 467, 10, -2 }, { 276, 10, -2 }, { -1122, 10, -2 }, { 35, 10, -1 }, { -316, 10, -2 }, { -112, 10, -2 }, { -111, 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 { 1621928, 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 { 4144, 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, 58, 85, 51, 55, 76, 109, 65, 71, 106, 42, 99, 33, 5, 115, 98, 91, 105, 123, 46, 125, 102, 130, 44, 97, 66, 117, 69, 75, 124, 112, 50, 62, 104, 72, 68, 128, 57, 118, 45, 86, 28, 64, 122, 15, 111, 24, 121, 59, 26, 103, 7, 120, 94, 39, 114, 101, 18, 93, 84, 56, 37, 79, 74, 119, 70, 53, 11, 127, 9, 107, 82, 67, 19, 49, 35, 6, 31, 73, 41, 14, 61, 87, 96, 36, 116, 100, 83, 126, 80, 60, 43, 108, 129, 48, 32, 54, 47, 110, 89, 88, 20, 40, 90, 29, 113, 63, 10, 22, 77, 78, 95, 12, 34, 30, 13, 3, 17, 81, 38, 27, 92, 52, 25, 8, 16, 2, 21, 23, 4 } } } } }, 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 { "40", "1 -0.18", "10 -0.48", "11 0.36", "13 0.3", "16 0.34", "17 0.3", "18 0.06", "19 0.57", "2 -0.56", "20 0.57", "21 0.57", "22 0.12", "23 -0.14", "27 0.66", "28 -0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 -0.15", "33 -0.15", "34 0.18", "35 0.08", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.57", "5 -0.65", "6 -0.57", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.5", "67 0.15", "68 0.15", "7 -0.36", "8 -0.36", "9 -0.66" } }, { 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 { 96, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 6 27 anion", "4 15 24 25 26 hydrophobe", "5 9 11 12 13 14 rings", "6 22 23 29 30 33 34 rings", "6 28 31 32 35 36 37 rings", "6 7 8 31 35 38 39 rings", "7 2 10 16 20 21 22 23 rings" } } }, count { heavy-atom 39, 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 2 } } }