PC-Compounds ::= { { id { id cid 60185196 }, 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 { s, f, 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, 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, 1, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 41, 41, 42 }, aid2 { 4, 5, 9, 27, 40, 23, 61, 24, 29, 38, 15, 18, 24, 19, 20, 17, 22, 54, 24, 32, 60, 13, 14, 15, 16, 19, 43, 44, 20, 45, 46, 47, 48, 17, 21, 18, 23, 49, 50, 51, 52, 53, 22, 25, 26, 55, 56, 28, 57, 29, 58, 30, 31, 29, 59, 33, 62, 34, 63, 36, 37, 35, 39, 35, 64, 65, 40, 66, 41, 67, 68, 69, 70, 71, 72, 73, 42, 42, 74, 75 }, order { double, double, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 8, top 23, bottom 17, below 49, 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, 73, 74, 75 }, conformers { { x { { -23435, 10, -4 }, { -39024, 10, -4 }, { 29421, 10, -4 }, { -20547, 10, -4 }, { -27342, 10, -4 }, { -20284, 10, -4 }, { 74426, 10, -4 }, { 2094, 10, -4 }, { -10267, 10, -4 }, { 38878, 10, -4 }, { -5741, 10, -4 }, { 8273, 10, -4 }, { 7676, 10, -4 }, { 2488, 10, -4 }, { -214, 10, -4 }, { 22504, 10, -4 }, { 25462, 10, -4 }, { 15976, 10, -4 }, { -6124, 10, -4 }, { -111, 10, -2 }, { 34756, 10, -4 }, { 44797, 10, -4 }, { 18378, 10, -4 }, { -8917, 10, -4 }, { 38412, 10, -4 }, { 58186, 10, -4 }, { -35877, 10, -4 }, { 51759, 10, -4 }, { 61501, 10, -4 }, { -44067, 10, -4 }, { -37518, 10, -4 }, { -12009, 10, -4 }, { -53896, 10, -4 }, { -47349, 10, -4 }, { -55537, 10, -4 }, { -22648, 10, -4 }, { -7533, 10, -4 }, { 83941, 10, -4 }, { -62651, 10, -4 }, { -28814, 10, -4 }, { -13698, 10, -4 }, { -2434, 10, -3 }, { 10729, 10, -4 }, { 14792, 10, -4 }, { 9471, 10, -4 }, { 1686, 10, -4 }, { -10877, 10, -4 }, { 2518, 10, -4 }, { 17618, 10, -4 }, { -13339, 10, -4 }, { -5453, 10, -4 }, { -13779, 10, -4 }, { -18767, 10, -4 }, { 43713, 10, -4 }, { 20426, 10, -4 }, { 9705, 10, -4 }, { 31029, 10, -4 }, { 65265, 10, -4 }, { 54447, 10, -4 }, { 2136, 10, -4 }, { 30746, 10, -4 }, { -42845, 10, -4 }, { -31253, 10, -4 }, { -48621, 10, -4 }, { -63141, 10, -4 }, { -264, 10, -2 }, { 749, 10, -4 }, { 81783, 10, -4 }, { 84842, 10, -4 }, { 93688, 10, -4 }, { -57651, 10, -4 }, { -65004, 10, -4 }, { -72183, 10, -4 }, { -10213, 10, -4 }, { -29141, 10, -4 } }, y { { -40422, 10, -4 }, { 46946, 10, -4 }, { 28795, 10, -4 }, { -54041, 10, -4 }, { -37235, 10, -4 }, { 16718, 10, -4 }, { -16646, 10, -4 }, { 12925, 10, -4 }, { -30406, 10, -4 }, { 9829, 10, -4 }, { 34813, 10, -4 }, { -10305, 10, -4 }, { -25028, 10, -4 }, { -9497, 10, -4 }, { -1595, 10, -4 }, { -489, 10, -3 }, { 7626, 10, -4 }, { 17695, 10, -4 }, { -31355, 10, -4 }, { -16305, 10, -4 }, { -10184, 10, -4 }, { -825, 10, -4 }, { 20058, 10, -4 }, { 21263, 10, -4 }, { -21885, 10, -4 }, { -2713, 10, -4 }, { -34179, 10, -4 }, { -23904, 10, -4 }, { -14462, 10, -4 }, { -23655, 10, -4 }, { -39772, 10, -4 }, { 44532, 10, -4 }, { -18722, 10, -4 }, { -34841, 10, -4 }, { -24315, 10, -4 }, { 40886, 10, -4 }, { 57742, 10, -4 }, { -6593, 10, -4 }, { -7468, 10, -4 }, { 50449, 10, -4 }, { 67307, 10, -4 }, { 63661, 10, -4 }, { -25712, 10, -4 }, { -31191, 10, -4 }, { -14298, 10, -4 }, { 952, 10, -4 }, { -3824, 10, -4 }, { -3969, 10, -4 }, { 26999, 10, -4 }, { -26366, 10, -4 }, { -41865, 10, -4 }, { -16071, 10, -4 }, { -10811, 10, -4 }, { 18202, 10, -4 }, { 10753, 10, -4 }, { 24897, 10, -4 }, { -29367, 10, -4 }, { 5076, 10, -4 }, { -32964, 10, -4 }, { 38268, 10, -4 }, { 30207, 10, -4 }, { -19191, 10, -4 }, { -47964, 10, -4 }, { -3919, 10, -3 }, { -20552, 10, -4 }, { 30756, 10, -4 }, { 60715, 10, -4 }, { 2889, 10, -4 }, { -5426, 10, -4 }, { -9992, 10, -4 }, { 2099, 10, -4 }, { -8256, 10, -4 }, { -7496, 10, -4 }, { 77593, 10, -4 }, { 71104, 10, -4 } }, z { { -1199, 10, -3 }, { -2463, 10, -3 }, { 3084, 10, -3 }, { -8058, 10, -4 }, { -25551, 10, -4 }, { 7355, 10, -4 }, { -12982, 10, -4 }, { 12033, 10, -4 }, { -7507, 10, -4 }, { 7509, 10, -4 }, { 7811, 10, -4 }, { 3653, 10, -4 }, { 851, 10, -3 }, { -10719, 10, -4 }, { 13571, 10, -4 }, { 3713, 10, -4 }, { 8823, 10, -4 }, { 14505, 10, -4 }, { 678, 10, -3 }, { -1225, 10, -3 }, { -1576, 10, -4 }, { 1152, 10, -4 }, { 29405, 10, -4 }, { 8854, 10, -4 }, { -8597, 10, -4 }, { -2488, 10, -4 }, { -1137, 10, -4 }, { -12318, 10, -4 }, { -9254, 10, -4 }, { -5229, 10, -4 }, { 11537, 10, -4 }, { -38, 10, -3 }, { 3352, 10, -4 }, { 20116, 10, -4 }, { 16026, 10, -4 }, { -8632, 10, -4 }, { -198, 10, -4 }, { -9548, 10, -4 }, { -1019, 10, -4 }, { -16699, 10, -4 }, { -8267, 10, -4 }, { -16516, 10, -4 }, { 19031, 10, -4 }, { 2936, 10, -4 }, { -17713, 10, -4 }, { -13975, 10, -4 }, { 12729, 10, -4 }, { 23944, 10, -4 }, { 8957, 10, -4 }, { 13301, 10, -4 }, { 9787, 10, -4 }, { -22865, 10, -4 }, { -6725, 10, -4 }, { 10458, 10, -4 }, { 34813, 10, -4 }, { 34024, 10, -4 }, { -11305, 10, -4 }, { 63, 10, -4 }, { -17695, 10, -4 }, { 13203, 10, -4 }, { 40368, 10, -4 }, { -15064, 10, -4 }, { 14948, 10, -4 }, { 29987, 10, -4 }, { 22816, 10, -4 }, { -9397, 10, -4 }, { 6184, 10, -4 }, { -14589, 10, -4 }, { 1306, 10, -4 }, { -13202, 10, -4 }, { 796, 10, -4 }, { -11688, 10, -4 }, { 4376, 10, -4 }, { -8128, 10, -4 }, { -228, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03965A6C00000001" }, { 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 { 1106083, 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 { 76318, 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 { "10010297 198 17401496339148254623", "10258939 38 18195509597660314336", "10290309 65 17763474915137980745", "10985338 1 16812908591812428121", "11297750 10 18343300397094116504", "11607047 403 16533436379838055923", "11991303 11 18119254965342711390", "12788726 201 18335137579387557890", "13690498 29 18412833482301041382", "14675019 173 18264499536707397859", "15081414 286 18050569835017221802", "15198563 99 18409455773341862933", "15664458 14 17983578499273046677", "15705408 1 17768522043546716854", "15775530 1 17986646316802072640", "16087824 20 18340776949288652563", "16993438 75 18192154802399027409", "22440779 20 18410571799113390084", "23576562 1 18195800998301846455", "24771750 20 16820251658395638052", "25223398 141 18335702676507758748", "3103668 31 18409730630000628501", "4058900 60 17545882625042954037", "4144715 1 17982736568986132715", "46939830 39 18268722773612617281", "504843 32 18121503449320454548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 81165, 10, -2 }, { 1364, 10, -2 }, { 1014, 10, -2 }, { 21, 10, -1 }, { 187, 10, -1 }, { 1914, 10, -2 }, { 66, 10, -2 }, { -1395, 10, -2 }, { -313, 10, -2 }, { -1503, 10, -2 }, { -479, 10, -2 }, { -36, 10, -2 }, { 88, 10, -2 }, { 469, 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 { 1763452, 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 { 4492, 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, 120, 177, 170, 174, 185, 114, 17, 125, 141, 211, 173, 131, 154, 172, 62, 176, 96, 105, 73, 179, 124, 20, 110, 194, 212, 171, 152, 102, 208, 92, 218, 101, 201, 146, 49, 214, 163, 31, 4, 50, 116, 150, 65, 39, 127, 206, 191, 209, 147, 166, 195, 148, 94, 100, 161, 199, 134, 159, 67, 123, 26, 24, 77, 144, 130, 46, 190, 106, 83, 207, 119, 198, 213, 111, 22, 167, 149, 44, 155, 143, 153, 109, 133, 95, 29, 85, 6, 164, 108, 178, 202, 203, 89, 35, 58, 158, 196, 140, 188, 52, 129, 64, 160, 79, 81, 90, 40, 169, 74, 63, 183, 75, 157, 204, 115, 25, 43, 57, 138, 142, 86, 38, 56, 104, 156, 162, 112, 45, 70, 27, 113, 139, 53, 165, 3, 16, 48, 12, 41, 19, 205, 11, 197, 135, 14, 132, 32, 217, 216, 136, 66, 55, 192, 103, 107, 87, 187, 61, 137, 30, 189, 186, 219, 121, 181, 126, 2, 28, 210, 118, 182, 71, 8, 98, 122, 193, 145, 97, 42, 78, 82, 215, 76, 175, 54, 7, 93, 151, 15, 47, 128, 51, 72, 69, 117, 180, 80, 168, 59, 9, 68, 13, 23, 91, 200, 36, 37, 34, 60, 18, 21, 184, 10, 33, 99, 84, 88, 5 } } } } }, 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 { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.18", "15 0.3", "16 -0.18", "17 -0.33", "18 0.48", "19 0.36", "2 -0.19", "20 0.36", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "39 0.14", "4 -0.65", "40 0.19", "41 -0.15", "42 -0.15", "5 -0.65", "54 0.27", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.37", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.36", "74 0.15", "75 0.15", "8 -0.66", "9 -0.85" } }, { 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 { 86, 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 { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 10 16 17 21 22 rings", "6 21 22 25 26 28 29 rings", "6 27 30 31 33 34 35 rings", "6 32 36 37 40 41 42 rings", "6 8 12 15 16 17 18 rings", "6 9 12 13 14 19 20 rings" } } }, count { heavy-atom 42, 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 } } }