PC-Compounds ::= { { id { id cid 24790388 }, 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 }, element { br, cl, cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 17, 17, 17, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 39, 39, 41, 42, 42, 43 }, aid2 { 41, 37, 40, 15, 16, 18, 19, 11, 14, 19, 15, 16, 20, 18, 19, 27, 12, 17, 18, 13, 15, 44, 14, 16, 45, 21, 46, 24, 47, 48, 22, 23, 49, 29, 30, 25, 50, 51, 26, 52, 53, 31, 32, 28, 54, 55, 28, 56, 57, 35, 36, 58, 59, 33, 60, 34, 61, 38, 62, 39, 63, 37, 64, 37, 65, 41, 66, 42, 67, 40, 68, 40, 69, 43, 43, 70, 71 }, order { single, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 15, bottom 13, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 16, bottom 14, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 13, bottom 21, below 46, 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 }, conformers { { x { { -57916, 10, -4 }, { 62134, 10, -4 }, { -62586, 10, -4 }, { 2347, 10, -4 }, { 35873, 10, -4 }, { -2272, 10, -3 }, { 644, 10, -4 }, { 295, 10, -4 }, { 21405, 10, -4 }, { -14065, 10, -4 }, { -843, 10, -3 }, { 1168, 10, -4 }, { 12849, 10, -4 }, { 12389, 10, -4 }, { 7997, 10, -4 }, { 2493, 10, -3 }, { -18489, 10, -4 }, { -15895, 10, -4 }, { -4021, 10, -4 }, { 31024, 10, -4 }, { 24879, 10, -4 }, { 2758, 10, -3 }, { 31874, 10, -4 }, { -29504, 10, -4 }, { 37323, 10, -4 }, { 416, 10, -2 }, { -20908, 10, -4 }, { 38172, 10, -4 }, { 35, 10, -1 }, { 26282, 10, -4 }, { -41094, 10, -4 }, { -28141, 10, -4 }, { 46522, 10, -4 }, { 37804, 10, -4 }, { -33792, 10, -4 }, { -14701, 10, -4 }, { 47923, 10, -4 }, { -51322, 10, -4 }, { -38369, 10, -4 }, { -49959, 10, -4 }, { -40466, 10, -4 }, { -21376, 10, -4 }, { -34259, 10, -4 }, { -3116, 10, -4 }, { 11598, 10, -4 }, { 10169, 10, -4 }, { -22967, 10, -4 }, { -13539, 10, -4 }, { 40896, 10, -4 }, { 17427, 10, -4 }, { 2774, 10, -3 }, { 35138, 10, -4 }, { 2211, 10, -3 }, { 34192, 10, -4 }, { 47277, 10, -4 }, { 51805, 10, -4 }, { 41463, 10, -4 }, { 4573, 10, -3 }, { 28578, 10, -4 }, { 34028, 10, -4 }, { 18818, 10, -4 }, { -42414, 10, -4 }, { -1931, 10, -3 }, { 5433, 10, -3 }, { 38802, 10, -4 }, { -38919, 10, -4 }, { -4565, 10, -4 }, { -60315, 10, -4 }, { -37195, 10, -4 }, { -16513, 10, -4 }, { -39312, 10, -4 } }, y { { 31163, 10, -4 }, { 3331, 10, -3 }, { -42993, 10, -4 }, { -15533, 10, -4 }, { -20288, 10, -4 }, { -3004, 10, -4 }, { 29604, 10, -4 }, { 6399, 10, -4 }, { -18669, 10, -4 }, { 16712, 10, -4 }, { -4285, 10, -4 }, { -1573, 10, -3 }, { -13315, 10, -4 }, { 1881, 10, -4 }, { -16347, 10, -4 }, { -18032, 10, -4 }, { -765, 10, -3 }, { 2948, 10, -4 }, { 19021, 10, -4 }, { -21346, 10, -4 }, { 9784, 10, -4 }, { -34328, 10, -4 }, { -9523, 10, -4 }, { -16474, 10, -4 }, { -37073, 10, -4 }, { -12302, 10, -4 }, { 26838, 10, -4 }, { -25265, 10, -4 }, { 11034, 10, -4 }, { 15805, 10, -4 }, { -10805, 10, -4 }, { -30345, 10, -4 }, { 18305, 10, -4 }, { 23078, 10, -4 }, { 24474, 10, -4 }, { 39091, 10, -4 }, { 24328, 10, -4 }, { -19005, 10, -4 }, { -38548, 10, -4 }, { -32878, 10, -4 }, { 34364, 10, -4 }, { 4898, 10, -3 }, { 46616, 10, -4 }, { -25663, 10, -4 }, { -19417, 10, -4 }, { 3045, 10, -4 }, { 1509, 10, -4 }, { -12387, 10, -4 }, { -22612, 10, -4 }, { -33969, 10, -4 }, { -42746, 10, -4 }, { -539, 10, -4 }, { -7135, 10, -4 }, { -46054, 10, -4 }, { -39145, 10, -4 }, { -12944, 10, -4 }, { -3938, 10, -4 }, { -27295, 10, -4 }, { -24098, 10, -4 }, { 6361, 10, -4 }, { 14704, 10, -4 }, { -24, 10, -4 }, { -34956, 10, -4 }, { 19189, 10, -4 }, { 27636, 10, -4 }, { 15121, 10, -4 }, { 41211, 10, -4 }, { -14446, 10, -4 }, { -49341, 10, -4 }, { 58491, 10, -4 }, { 54421, 10, -4 } }, z { { -2509, 10, -3 }, { 8297, 10, -4 }, { 905, 10, -4 }, { -16533, 10, -4 }, { 14952, 10, -4 }, { -9086, 10, -4 }, { 14368, 10, -4 }, { 14327, 10, -4 }, { -3364, 10, -4 }, { 869, 10, -4 }, { 10297, 10, -4 }, { 776, 10, -3 }, { 1771, 10, -3 }, { 21174, 10, -4 }, { -5727, 10, -4 }, { 9969, 10, -4 }, { 21397, 10, -4 }, { -844, 10, -4 }, { 10375, 10, -4 }, { -13783, 10, -4 }, { 17944, 10, -4 }, { -21131, 10, -4 }, { -23465, 10, -4 }, { 1629, 10, -3 }, { -32556, 10, -4 }, { -34898, 10, -4 }, { -6551, 10, -4 }, { -42184, 10, -4 }, { 27461, 10, -4 }, { 544, 10, -3 }, { 1099, 10, -3 }, { 16827, 10, -4 }, { 24476, 10, -4 }, { 2455, 10, -4 }, { -11347, 10, -4 }, { -8979, 10, -4 }, { 11973, 10, -4 }, { 6229, 10, -4 }, { 12066, 10, -4 }, { 6767, 10, -4 }, { -18573, 10, -4 }, { -16205, 10, -4 }, { -21002, 10, -4 }, { 9266, 10, -4 }, { 26724, 10, -4 }, { 31863, 10, -4 }, { 2552, 10, -3 }, { 2998, 10, -3 }, { -9149, 10, -4 }, { -25252, 10, -4 }, { -14098, 10, -4 }, { -18113, 10, -4 }, { -27815, 10, -4 }, { -37998, 10, -4 }, { -28438, 10, -4 }, { -30923, 10, -4 }, { -41979, 10, -4 }, { -49854, 10, -4 }, { -47374, 10, -4 }, { 37224, 10, -4 }, { -2367, 10, -4 }, { 10695, 10, -4 }, { 21154, 10, -4 }, { 31987, 10, -4 }, { -7364, 10, -4 }, { -9326, 10, -4 }, { -5745, 10, -4 }, { 2167, 10, -4 }, { 12601, 10, -4 }, { -18171, 10, -4 }, { -26632, 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 "017A457400000001" }, { 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 { 1342018, 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 { 61602, 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 { "10032420 55 18192740893626391526", "10369192 42 17915464020019732248", "10985338 15 18118689820688109441", "11093857 51 17103401758214111765", "11285246 1 17551794716334753149", "11445158 3 17274560757709292254", "11578080 2 18187921746898174768", "12058002 1 17690601822779993434", "12156800 1 17967542267767483252", "12160290 23 17531529776811575905", "12633046 712 17842861935206815174", "12788726 201 17749121001765321257", "12977781 61 18341328907787864422", "13149001 5 17981891843671066112", "133893 2 16916780722282374582", "14918310 93 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{ 329, 10, -2 }, { 32, 10, -1 }, { -63, 10, -2 }, { 208, 10, -2 }, { 716, 10, -2 }, { 392, 10, -2 }, { -445, 10, -2 }, { -157, 10, -2 }, { 977, 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 { 1877632, 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 { 4737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 19, 12, 16, 2, 7, 18, 14, 9, 15, 22, 11, 5, 17, 3, 21, 20, 6, 4, 13, 10 } } } } }, 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 { "50", "1 -0.11", "10 -0.24", "11 0.36", "12 0.06", "13 0.06", "14 0.44", "15 0.57", "16 0.57", "17 0.14", "18 0.57", "19 0.69", "2 -0.18", "20 0.3", "21 -0.14", "24 -0.14", "27 0.12", "29 -0.15", "3 -0.18", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.18", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.18", "41 0.11", "42 -0.15", "43 -0.15", "5 -0.57", "6 -0.57", "60 0.15", "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 0.15", "71 0.15", "8 -0.66", "9 -0.42" } }, { 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 { 68, 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 { "12", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 10 11 18 19 rings", "5 8 11 12 13 14 rings", "5 9 12 13 15 16 rings", "6 20 22 23 25 26 28 rings", "6 21 29 30 33 34 37 rings", "6 24 31 32 38 39 40 rings", "6 27 35 36 41 42 43 rings" } } }, count { heavy-atom 43, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }