PC-Compounds ::= { { id { id cid 69710968 }, 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 }, element { 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 33, 33, 33, 34, 34, 34 }, aid2 { 10, 14, 31, 33, 32, 8, 14, 38, 10, 11, 39, 32, 59, 60, 9, 10, 35, 16, 17, 12, 36, 37, 15, 20, 14, 19, 40, 41, 18, 42, 23, 43, 24, 44, 21, 27, 25, 26, 22, 45, 22, 32, 46, 28, 47, 28, 48, 29, 49, 30, 50, 51, 52, 53, 54, 31, 55, 31, 56, 34, 57, 58, 61, 62, 63 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 35, parity any, 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 }, conformers { { x { { 11882, 10, -4 }, { -26065, 10, -4 }, { -80026, 10, -4 }, { 68346, 10, -4 }, { -12433, 10, -4 }, { 22015, 10, -4 }, { 85681, 10, -4 }, { -483, 10, -4 }, { 167, 10, -4 }, { 11561, 10, -4 }, { 34747, 10, -4 }, { 4451, 10, -3 }, { -35293, 10, -4 }, { -24376, 10, -4 }, { 48209, 10, -4 }, { -55, 10, -2 }, { 6434, 10, -4 }, { 57282, 10, -4 }, { -47203, 10, -4 }, { 49885, 10, -4 }, { 62657, 10, -4 }, { 58957, 10, -4 }, { -49, 10, -2 }, { 7035, 10, -4 }, { -57822, 10, -4 }, { -47616, 10, -4 }, { 61064, 10, -4 }, { 137, 10, -3 }, { -68852, 10, -4 }, { -58647, 10, -4 }, { -69265, 10, -4 }, { 72159, 10, -4 }, { -77694, 10, -4 }, { -87786, 10, -4 }, { -811, 10, -4 }, { 33075, 10, -4 }, { 38752, 10, -4 }, { -12032, 10, -4 }, { 20892, 10, -4 }, { -38386, 10, -4 }, { -31476, 10, -4 }, { 44032, 10, -4 }, { -1032, 10, -3 }, { 10894, 10, -4 }, { 47091, 10, -4 }, { 63072, 10, -4 }, { -9282, 10, -4 }, { 11921, 10, -4 }, { -57612, 10, -4 }, { -39413, 10, -4 }, { 71755, 10, -4 }, { 58698, 10, -4 }, { 55635, 10, -4 }, { 1847, 10, -4 }, { -77091, 10, -4 }, { -5869, 10, -3 }, { -67702, 10, -4 }, { -78804, 10, -4 }, { 88971, 10, -4 }, { 92727, 10, -4 }, { -86354, 10, -4 }, { -8689, 10, -3 }, { -97993, 10, -4 } }, y { { 1907, 10, -3 }, { 17987, 10, -4 }, { -11103, 10, -4 }, { -2715, 10, -3 }, { 16701, 10, -4 }, { 21145, 10, -4 }, { -13219, 10, -4 }, { 12376, 10, -4 }, { -267, 10, -3 }, { 17969, 10, -4 }, { 26218, 10, -4 }, { 15169, 10, -4 }, { 23521, 10, -4 }, { 19173, 10, -4 }, { 6346, 10, -4 }, { -10728, 10, -4 }, { -8499, 10, -4 }, { -3915, 10, -4 }, { 14307, 10, -4 }, { 1373, 10, -3 }, { -5353, 10, -4 }, { 3469, 10, -4 }, { -24618, 10, -4 }, { -2239, 10, -3 }, { 16582, 10, -4 }, { 3496, 10, -4 }, { -13231, 10, -4 }, { -30449, 10, -4 }, { 8043, 10, -4 }, { -5041, 10, -4 }, { -2769, 10, -4 }, { -15969, 10, -4 }, { -24695, 10, -4 }, { -33502, 10, -4 }, { 16753, 10, -4 }, { 32402, 10, -4 }, { 32744, 10, -4 }, { 17733, 10, -4 }, { 19664, 10, -4 }, { 33628, 10, -4 }, { 24573, 10, -4 }, { 752, 10, -3 }, { -6499, 10, -4 }, { -234, 10, -3 }, { 20521, 10, -4 }, { 2449, 10, -4 }, { -30895, 10, -4 }, { -2693, 10, -3 }, { 2496, 10, -3 }, { 1649, 10, -4 }, { -12412, 10, -4 }, { -23575, 10, -4 }, { -10997, 10, -4 }, { -41263, 10, -4 }, { 9858, 10, -4 }, { -13176, 10, -4 }, { -2808, 10, -3 }, { -25744, 10, -4 }, { -4169, 10, -4 }, { -20267, 10, -4 }, { -44012, 10, -4 }, { -32458, 10, -4 }, { -30551, 10, -4 } }, z { { 13918, 10, -4 }, { -17729, 10, -4 }, { 4165, 10, -4 }, { 12682, 10, -4 }, { 1019, 10, -4 }, { -6881, 10, -4 }, { 7097, 10, -4 }, { -5801, 10, -4 }, { -7033, 10, -4 }, { 1677, 10, -4 }, { -2299, 10, -4 }, { 528, 10, -4 }, { 3966, 10, -4 }, { -5621, 10, -4 }, { -9623, 10, -4 }, { 2841, 10, -4 }, { -18048, 10, -4 }, { -6984, 10, -4 }, { 4023, 10, -4 }, { 1332, 10, -3 }, { 5808, 10, -4 }, { 15961, 10, -4 }, { 1703, 10, -4 }, { -19187, 10, -4 }, { -4731, 10, -4 }, { 12828, 10, -4 }, { -18034, 10, -4 }, { -931, 10, -3 }, { -4684, 10, -4 }, { 12877, 10, -4 }, { 4121, 10, -4 }, { 8837, 10, -4 }, { 7824, 10, -4 }, { 769, 10, -4 }, { -15864, 10, -4 }, { 6594, 10, -4 }, { -10137, 10, -4 }, { 11121, 10, -4 }, { -16867, 10, -4 }, { 1003, 10, -4 }, { 14195, 10, -4 }, { -19595, 10, -4 }, { 1161, 10, -3 }, { -25811, 10, -4 }, { 21331, 10, -4 }, { 25971, 10, -4 }, { 9406, 10, -4 }, { -27759, 10, -4 }, { -1165, 10, -3 }, { 19715, 10, -4 }, { -2025, 10, -3 }, { -1533, 10, -3 }, { -27284, 10, -4 }, { -10191, 10, -4 }, { -11532, 10, -4 }, { 20071, 10, -4 }, { 4805, 10, -4 }, { 18673, 10, -4 }, { 3884, 10, -4 }, { 8996, 10, -4 }, { 3435, 10, -4 }, { -10095, 10, -4 }, { 3415, 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 "0427B47800000001" }, { 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 { 962618, 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 { 50748, 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 { "11135926 11 18411416177843464077", "11456790 92 17489866016970152890", "11646440 116 17704070664659553752", "11672396 43 17241618393742608563", "11719270 70 18341897381206378477", "12106331 60 18335969909937352961", "12422481 6 18410578413326141094", "13383668 362 18196080256758654976", "13692114 37 18130224955988638735", "13782708 43 18335422356982998725", "13811026 1 18411982455853402583", "14028597 1 16773800247064578026", "14840074 17 12685095877716405640", "15064981 113 15285626717349006091", "15264996 154 17831025629101956966", "15274700 34 18271248338462294270", "16994733 274 14476963367490086650", "2026 5 18261109643237749891", "21304304 249 18187649132708086019", "21424621 283 12175631676492990645", "21781051 124 18410583898231506062", "21814621 53 15481568407400258453", "21987483 16 18194683898407530931", "23576562 1 11026381484440100833", "3178227 256 17846221094149650881", "3383291 50 18271805692695502610", "4093350 32 16128381419880961854", "45266715 3 17822008718883462299", "563151 248 17561081432166425141", "6328613 192 9295292746665259215", "6376802 90 18118400645352145117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66128, 10, -2 }, { 2514, 10, -2 }, { 351, 10, -2 }, { 152, 10, -2 }, { 1335, 10, -2 }, { 147, 10, -2 }, { -24, 10, -2 }, { 1489, 10, -2 }, { 848, 10, -2 }, { 214, 10, -2 }, { -21, 10, -2 }, { -138, 10, -2 }, { 35, 10, -2 }, { 75, 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 { 1406025, 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 { 3673, 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 { 1, 252, 66, 89, 228, 235, 105, 149, 73, 262, 261, 51, 163, 53, 92, 152, 42, 182, 81, 202, 145, 265, 179, 31, 166, 155, 87, 173, 16, 77, 63, 197, 193, 20, 245, 239, 195, 103, 130, 133, 96, 74, 3, 119, 184, 214, 216, 123, 106, 232, 137, 190, 111, 140, 201, 7, 101, 30, 250, 196, 191, 176, 97, 227, 69, 65, 185, 46, 38, 257, 100, 79, 199, 209, 259, 60, 251, 177, 84, 99, 18, 206, 19, 224, 230, 208, 129, 15, 134, 21, 218, 88, 154, 117, 113, 11, 181, 174, 212, 186, 220, 72, 170, 161, 41, 225, 6, 205, 120, 203, 126, 104, 22, 14, 165, 187, 50, 13, 150, 148, 98, 28, 144, 80, 132, 226, 207, 157, 86, 223, 200, 159, 124, 138, 168, 253, 156, 221, 237, 45, 210, 180, 260, 162, 141, 238, 256, 188, 48, 175, 36, 147, 12, 110, 269, 58, 76, 67, 254, 233, 122, 171, 25, 139, 102, 231, 32, 266, 91, 43, 23, 128, 234, 54, 52, 164, 118, 192, 213, 82, 8, 115, 211, 44, 243, 107, 248, 198, 135, 37, 56, 258, 143, 169, 2, 121, 75, 34, 183, 55, 35, 90, 17, 26, 255, 78, 158, 40, 172, 242, 95, 229, 246, 27, 222, 244, 64, 49, 236, 267, 153, 24, 131, 33, 93, 215, 160, 57, 151, 59, 29, 127, 167, 112, 189, 114, 268, 125, 83, 178, 219, 204, 39, 263, 61, 116, 62, 142, 194, 217, 109, 136, 146, 85, 68, 9, 247, 71, 108, 249, 10, 47, 4, 264, 5, 94, 70, 240, 241 } } } } }, 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 { "49", "1 -0.57", "10 0.57", "11 0.44", "12 -0.14", "13 0.2", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.54", "33 0.28", "38 0.37", "39 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "59 0.37", "6 -0.73", "60 0.37", "7 -0.8", "8 0.5", "9 -0.14" } }, { 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 { 12, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "6 12 15 18 20 21 22 rings", "6 19 25 26 29 30 31 rings", "6 9 16 17 23 24 28 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }