PC-Compounds ::= { { id { id cid 67563086 }, 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 }, element { cl, s, f, f, f, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 33, 33, 34, 35, 36, 36, 37, 37 }, aid2 { 38, 35, 38, 32, 32, 32, 18, 11, 34, 15, 16, 17, 12, 18, 21, 22, 23, 26, 29, 13, 14, 39, 15, 40, 41, 16, 42, 43, 44, 45, 46, 47, 19, 20, 48, 22, 49, 50, 51, 52, 53, 54, 55, 56, 57, 24, 25, 28, 25, 58, 27, 29, 59, 60, 30, 32, 31, 61, 33, 31, 62, 63, 34, 64, 35, 36, 37, 65, 38, 66 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single } }, 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 }, conformers { { x { { 60491, 10, -4 }, { 33008, 10, -4 }, { -7295, 10, -3 }, { -54272, 10, -4 }, { -60472, 10, -4 }, { -904, 10, -4 }, { 6024, 10, -4 }, { 36292, 10, -4 }, { 1644, 10, -4 }, { -20488, 10, -4 }, { -5446, 10, -4 }, { 14269, 10, -4 }, { 12976, 10, -4 }, { 25027, 10, -4 }, { 26548, 10, -4 }, { 382, 10, -2 }, { 49057, 10, -4 }, { -4994, 10, -4 }, { 57235, 10, -4 }, { 5667, 10, -3 }, { -3849, 10, -4 }, { -17935, 10, -4 }, { -33518, 10, -4 }, { -2945, 10, -3 }, { -394, 10, -2 }, { -10871, 10, -4 }, { -52887, 10, -4 }, { -40477, 10, -4 }, { -1027, 10, -4 }, { -59973, 10, -4 }, { -53844, 10, -4 }, { -59992, 10, -4 }, { 13001, 10, -4 }, { 16943, 10, -4 }, { 30161, 10, -4 }, { 41884, 10, -4 }, { 53356, 10, -4 }, { 49964, 10, -4 }, { 17453, 10, -4 }, { 875, 10, -3 }, { 6053, 10, -4 }, { 26681, 10, -4 }, { 22024, 10, -4 }, { 25068, 10, -4 }, { 29884, 10, -4 }, { 41803, 10, -4 }, { 45276, 10, -4 }, { 47288, 10, -4 }, { 66269, 10, -4 }, { 51518, 10, -4 }, { 60493, 10, -4 }, { 65182, 10, -4 }, { 50857, 10, -4 }, { 61101, 10, -4 }, { 4306, 10, -4 }, { -10832, 10, -4 }, { -883, 10, -3 }, { -30657, 10, -4 }, { -5647, 10, -4 }, { -16183, 10, -4 }, { -35843, 10, -4 }, { -70388, 10, -4 }, { -59529, 10, -4 }, { 19195, 10, -4 }, { 4242, 10, -3 }, { 63558, 10, -4 } }, y { { 51814, 10, -4 }, { 44141, 10, -4 }, { -5291, 10, -4 }, { -9858, 10, -4 }, { -21695, 10, -4 }, { -18458, 10, -4 }, { 34413, 10, -4 }, { -37253, 10, -4 }, { -15968, 10, -4 }, { 4141, 10, -4 }, { 28854, 10, -4 }, { -22858, 10, -4 }, { -37401, 10, -4 }, { -15715, 10, -4 }, { -44457, 10, -4 }, { -23488, 10, -4 }, { -44391, 10, -4 }, { -14334, 10, -4 }, { -40157, 10, -4 }, { -41664, 10, -4 }, { -1077, 10, -3 }, { -733, 10, -3 }, { 8119, 10, -4 }, { -10879, 10, -4 }, { -119, 10, -3 }, { 11089, 10, -4 }, { 557, 10, -4 }, { 19135, 10, -4 }, { 1936, 10, -3 }, { 11529, 10, -4 }, { 20663, 10, -4 }, { -8912, 10, -4 }, { 1848, 10, -3 }, { 28153, 10, -4 }, { 31642, 10, -4 }, { 25984, 10, -4 }, { 31988, 10, -4 }, { 42006, 10, -4 }, { -22926, 10, -4 }, { -38206, 10, -4 }, { -42748, 10, -4 }, { -5659, 10, -4 }, { -14319, 10, -4 }, { -5459, 10, -3 }, { -45495, 10, -4 }, { -22968, 10, -4 }, { -18004, 10, -4 }, { -55181, 10, -4 }, { -46312, 10, -4 }, { -41552, 10, -4 }, { -29718, 10, -4 }, { -48579, 10, -4 }, { -43481, 10, -4 }, { -31651, 10, -4 }, { -6908, 10, -4 }, { -2532, 10, -4 }, { -18976, 10, -4 }, { -1954, 10, -3 }, { 3646, 10, -4 }, { 17524, 10, -4 }, { 26361, 10, -4 }, { 13157, 10, -4 }, { 29121, 10, -4 }, { 11743, 10, -4 }, { 1791, 10, -3 }, { 29055, 10, -4 } }, z { { -19792, 10, -4 }, { -11573, 10, -4 }, { -1372, 10, -3 }, { -23872, 10, -4 }, { -6789, 10, -4 }, { 15536, 10, -4 }, { -1542, 10, -4 }, { 4235, 10, -4 }, { -7574, 10, -4 }, { 11869, 10, -4 }, { 3994, 10, -4 }, { -8565, 10, -4 }, { -4028, 10, -4 }, { -388, 10, -4 }, { -4076, 10, -4 }, { -544, 10, -4 }, { 4501, 10, -4 }, { 4688, 10, -4 }, { 1667, 10, -3 }, { -8434, 10, -4 }, { -20131, 10, -4 }, { 4843, 10, -4 }, { 9892, 10, -4 }, { -1798, 10, -4 }, { 1305, 10, -4 }, { 2018, 10, -3 }, { -2382, 10, -4 }, { 14997, 10, -4 }, { 12291, 10, -4 }, { 2649, 10, -4 }, { 11204, 10, -4 }, { -11525, 10, -4 }, { 12406, 10, -4 }, { 3545, 10, -4 }, { -22, 10, -3 }, { 4287, 10, -4 }, { -1657, 10, -4 }, { -10483, 10, -4 }, { -19077, 10, -4 }, { 6046, 10, -4 }, { -10653, 10, -4 }, { -4455, 10, -4 }, { 10052, 10, -4 }, { -139, 10, -4 }, { -14464, 10, -4 }, { -10886, 10, -4 }, { 5766, 10, -4 }, { 5461, 10, -4 }, { 17453, 10, -4 }, { 25913, 10, -4 }, { 16229, 10, -4 }, { -8966, 10, -4 }, { -17519, 10, -4 }, { -8898, 10, -4 }, { -26332, 10, -4 }, { -1861, 10, -3 }, { -25372, 10, -4 }, { -817, 10, -3 }, { 26284, 10, -4 }, { 27265, 10, -4 }, { 21621, 10, -4 }, { -7, 10, -4 }, { 14985, 10, -4 }, { 18151, 10, -4 }, { 11487, 10, -4 }, { 474, 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 "0406EE4E00000009" }, { 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 { 644283, 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 { 50839, 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 17548415264875119935", "10290309 65 18049463705641408066", "11017883 126 18260546767190127324", "11135926 11 18337960098439175312", "11227688 84 17697584843621453087", "11445158 3 18342727490879021711", "11763715 3 17762360019138375902", "11963148 33 17911505817242238415", "12166972 35 18338797801697847246", "12522641 126 18270384101201291519", "12608794 3 17979382784175603625", "12660671 118 17968637381480493616", "12977781 61 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"249057 3 18127406749473789649", "4017518 198 18268719492980276564", "4058900 60 18264213680510720968", "4280585 95 18196363720162467219", "4394409 98 18046631384562434964", "44802255 64 17756154736457207612", "469060 322 17981613667350896258", "5171179 24 18188765037725105460", "5265222 85 17906746048047271172", "563151 97 18340781441150340969", "6086070 43 17898832566466524487", "6700243 42 17196877886744377934", "6898599 12 17542515280647391164", "9961470 85 18198621224357242976", "9981440 41 18193565690217468243" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73426, 10, -2 }, { 1554, 10, -2 }, { 796, 10, -2 }, { 167, 10, -2 }, { 1295, 10, -2 }, { 4, 10, -2 }, { 24, 10, -2 }, { 106, 10, -2 }, { 453, 10, -2 }, { -2173, 10, -2 }, { 161, 10, -2 }, { 6, 10, -1 }, { 25, 10, -2 }, { -477, 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 { 1575331, 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 { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 9, 90, 29, 113, 48, 133, 20, 18, 33, 92, 69, 96, 109, 8, 82, 134, 53, 74, 115, 103, 98, 105, 104, 132, 122, 71, 62, 110, 28, 136, 137, 36, 107, 79, 128, 13, 50, 120, 114, 64, 80, 42, 129, 37, 94, 49, 63, 32, 131, 31, 41, 40, 121, 112, 85, 78, 58, 93, 99, 19, 60, 123, 75, 61, 119, 30, 88, 15, 52, 12, 106, 55, 117, 57, 25, 91, 95, 135, 23, 130, 59, 5, 111, 118, 108, 87, 43, 67, 7, 27, 47, 35, 116, 38, 14, 34, 73, 125, 10, 17, 81, 26, 86, 100, 2, 51, 126, 101, 39, 45, 56, 68, 83, 102, 124, 84, 44, 77, 46, 16, 21, 76, 22, 54, 72, 70, 66, 97, 89, 65, 24, 11, 127, 6, 1, 3, 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 -0.12", "10 0.05", "11 -0.41", "12 0.3", "15 0.27", "16 0.27", "17 0.27", "18 0.71", "2 -0.08", "21 0.3", "22 -0.24", "23 -0.15", "24 -0.15", "26 0.44", "27 -0.14", "28 -0.15", "29 0.11", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 -0.15", "34 0.14", "35 0.04", "36 -0.15", "37 -0.15", "38 0.16", "4 -0.34", "5 -0.34", "58 0.15", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.02", "8 -0.81", "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 { 92, 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 { "10", "1 10 cation", "1 11 acceptor", "1 6 acceptor", "1 8 cation", "3 17 19 20 hydrophobe", "5 10 22 23 24 25 rings", "5 2 35 36 37 38 rings", "5 7 11 29 33 34 rings", "6 23 25 27 28 30 31 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }