PC-Compounds ::= { { id { id cid 7947256 }, 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 }, element { f, o, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 25, 12, 21, 28, 31, 6, 7, 10, 9, 11, 8, 12, 9, 13, 14, 15, 32, 16, 33, 17, 34, 35, 36, 18, 37, 16, 38, 39, 19, 20, 21, 40, 23, 41, 24, 42, 22, 26, 27, 25, 43, 25, 44, 28, 45, 29, 46, 30, 30, 47, 48, 49, 50, 51 }, order { single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 9, lbottom 37, right 18, rtop 40, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { 56424, 10, -4 }, { 33, 10, -1 }, { -39679, 10, -4 }, { -5284, 10, -3 }, { 22602, 10, -4 }, { 10675, 10, -4 }, { 19873, 10, -4 }, { 6328, 10, -4 }, { 515, 10, -4 }, { 34913, 10, -4 }, { 113, 10, -2 }, { 29718, 10, -4 }, { -809, 10, -4 }, { -13129, 10, -4 }, { 35447, 10, -4 }, { 23173, 10, -4 }, { 36879, 10, -4 }, { -22307, 10, -4 }, { 33815, 10, -4 }, { 46206, 10, -4 }, { -36442, 10, -4 }, { -46793, 10, -4 }, { 40488, 10, -4 }, { 5288, 10, -3 }, { 50021, 10, -4 }, { -44822, 10, -4 }, { -5811, 10, -3 }, { -54562, 10, -4 }, { -67849, 10, -4 }, { -66077, 10, -4 }, { -40837, 10, -4 }, { 43741, 10, -4 }, { 2264, 10, -4 }, { -2716, 10, -4 }, { 5083, 10, -4 }, { -10275, 10, -4 }, { -16636, 10, -4 }, { 44771, 10, -4 }, { 23874, 10, -4 }, { -1958, 10, -3 }, { 26485, 10, -4 }, { 48644, 10, -4 }, { 38268, 10, -4 }, { 60303, 10, -4 }, { -35912, 10, -4 }, { -59613, 10, -4 }, { -76809, 10, -4 }, { -737, 10, -2 }, { -4034, 10, -3 }, { -31953, 10, -4 }, { -41097, 10, -4 } }, y { { -36893, 10, -4 }, { -5275, 10, -4 }, { 23871, 10, -4 }, { -27787, 10, -4 }, { 188, 10, -2 }, { 24914, 10, -4 }, { 5824, 10, -4 }, { 3668, 10, -4 }, { 157, 10, -2 }, { 2536, 10, -3 }, { 38512, 10, -4 }, { -3592, 10, -4 }, { -8962, 10, -4 }, { 1809, 10, -3 }, { 38174, 10, -4 }, { 44868, 10, -4 }, { -1252, 10, -3 }, { 888, 10, -3 }, { -11519, 10, -4 }, { -21331, 10, -4 }, { 12643, 10, -4 }, { 2135, 10, -4 }, { -19838, 10, -4 }, { -29649, 10, -4 }, { -28903, 10, -4 }, { -7911, 10, -4 }, { 2701, 10, -4 }, { -17794, 10, -4 }, { -718, 10, -3 }, { -17427, 10, -4 }, { -27558, 10, -4 }, { 19891, 10, -4 }, { 43692, 10, -4 }, { -14565, 10, -4 }, { -15457, 10, -4 }, { -716, 10, -3 }, { 28325, 10, -4 }, { 43677, 10, -4 }, { 55213, 10, -4 }, { -1438, 10, -4 }, { -4608, 10, -4 }, { -22134, 10, -4 }, { -19263, 10, -4 }, { -36709, 10, -4 }, { -771, 10, -3 }, { 10585, 10, -4 }, { -6903, 10, -4 }, { -25097, 10, -4 }, { -18694, 10, -4 }, { -28631, 10, -4 }, { -36271, 10, -4 } }, z { { -2291, 10, -3 }, { 24998, 10, -4 }, { -11304, 10, -4 }, { 13698, 10, -4 }, { 4907, 10, -4 }, { 1164, 10, -4 }, { 8602, 10, -4 }, { 7233, 10, -4 }, { 2544, 10, -4 }, { 4695, 10, -4 }, { -3052, 10, -4 }, { 13081, 10, -4 }, { 10154, 10, -4 }, { -281, 10, -4 }, { 715, 10, -4 }, { -327, 10, -3 }, { 3431, 10, -4 }, { -4783, 10, -4 }, { -9925, 10, -4 }, { 8348, 10, -4 }, { -7595, 10, -4 }, { -6077, 10, -4 }, { -18916, 10, -4 }, { -643, 10, -4 }, { -14277, 10, -4 }, { 319, 10, -3 }, { -13972, 10, -4 }, { 4621, 10, -4 }, { -12542, 10, -4 }, { -3246, 10, -4 }, { 2141, 10, -3 }, { 7774, 10, -4 }, { -6079, 10, -4 }, { 949, 10, -4 }, { 1672, 10, -3 }, { 15339, 10, -4 }, { 946, 10, -4 }, { 388, 10, -4 }, { -6451, 10, -4 }, { -6621, 10, -4 }, { -13932, 10, -4 }, { 18892, 10, -4 }, { -29532, 10, -4 }, { 2962, 10, -4 }, { 9337, 10, -4 }, { -21287, 10, -4 }, { -18674, 10, -4 }, { -2178, 10, -4 }, { 27826, 10, -4 }, { 15091, 10, -4 }, { 28037, 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 "007943F800000019" }, { 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 { 1056802, 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 { 40698, 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 18124594451262948719", "10169797 241 18042133213699425546", "11059845 2 16771004099096281961", "11227688 84 18046926882443823779", "11488393 25 18341064015394949289", "11513181 2 18121779693117267319", "11621639 148 18270951433049548248", "11621639 208 18049727617749097143", "117089 54 18270971124172379790", "12107183 9 18198065777379969649", "12623949 98 18337114591498486215", "13009979 54 17988646233494659976", "131258 43 18059586763322791596", "1361 87 18260277356175404747", "13690498 29 18114747023630323757", "14004853 49 17554311898146558880", "15324884 4 17697566959118837688", "15392192 29 18198921209455984811", "16989378 47 18058753354503252460", "16990366 60 18262227838274125746", "17492 89 18412821387314809981", "17686467 74 18199180699803843530", "17844677 252 18408600362460439097", "17909252 39 18411706521099953048", "1813 80 18270677550747042812", "1979834 28 18200014262097033176", "20775438 99 18266167521147831798", "21279426 13 18188196659934918965", "21307412 95 17982450395462042669", "21344244 246 18411428315484638772", "21365058 113 18410863126845551340", "21682296 61 18130787815916343727", "22393880 68 17968364676958759109", "2260408 40 17917717894228164576", "23424784 1240 18189342445234796563", "23559900 14 18334284393045492377", "239999 70 18335131042241156680", "24771750 20 18045229495085419588", "25019877 29 17759243286010350644", "25223398 141 16227422145782104903", "255183 451 18341896272820233140", "46194498 28 18409442609377922156", "5219985 13 17542786859940271756", "563151 74 16342549891293210522", "59755656 215 18189049974567178028", "6695519 79 17477779334638512001", "6823239 73 18335413556420345201", "7918774 8 18271815562034535342", "7970288 3 18266736870702666230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6081, 10, -1 }, { 1606, 10, -2 }, { 522, 10, -2 }, { 168, 10, -2 }, { 2046, 10, -2 }, { 288, 10, -2 }, { -5, 10, -2 }, { -148, 10, -1 }, { 449, 10, -2 }, { -752, 10, -2 }, { 85, 10, -2 }, { -67, 10, -2 }, { -16, 10, -1 }, { 393, 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 { 1347814, 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 { 3288, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 25, 245, 23, 263, 170, 106, 152, 251, 248, 87, 305, 275, 274, 301, 115, 149, 8, 62, 317, 264, 151, 126, 217, 165, 79, 302, 315, 19, 136, 266, 40, 22, 11, 56, 198, 221, 212, 140, 243, 110, 287, 78, 310, 189, 99, 32, 164, 135, 13, 278, 103, 252, 91, 71, 124, 202, 279, 7, 97, 307, 14, 68, 277, 184, 128, 280, 47, 300, 24, 163, 137, 190, 4, 225, 121, 72, 207, 9, 101, 92, 295, 157, 281, 188, 53, 3, 74, 205, 167, 96, 201, 187, 183, 191, 238, 134, 44, 309, 49, 267, 185, 210, 36, 254, 289, 2, 272, 211, 20, 314, 120, 30, 31, 241, 186, 284, 299, 197, 208, 10, 86, 158, 172, 66, 288, 60, 59, 219, 220, 192, 57, 33, 226, 215, 306, 153, 75, 229, 173, 119, 214, 69, 195, 323, 6, 138, 127, 194, 64, 259, 232, 257, 174, 89, 249, 104, 327, 293, 118, 308, 218, 81, 133, 222, 55, 178, 176, 37, 46, 154, 235, 28, 5, 322, 175, 200, 290, 260, 276, 112, 18, 319, 256, 80, 155, 246, 105, 286, 16, 321, 43, 45, 1, 171, 180, 298, 166, 206, 285, 265, 145, 196, 50, 262, 42, 325, 27, 253, 141, 304, 231, 203, 199, 311, 85, 291, 224, 107, 312, 131, 168, 52, 227, 160, 223, 41, 100, 255, 29, 156, 177, 58, 111, 237, 204, 143, 114, 313, 130, 51, 271, 233, 148, 73, 303, 142, 63, 268, 139, 17, 297, 39, 283, 144, 234, 125, 193, 102, 34, 129, 258, 70, 84, 247, 209, 250, 65, 108, 146, 282, 294, 181, 216, 159, 12, 320, 147, 239, 150, 21, 324, 296, 54, 244, 123, 83, 94, 270, 38, 77, 326, 95, 230, 261, 132, 122, 236, 318, 82, 240, 67, 161, 15, 316, 292, 35, 26, 273, 48, 242, 109, 162, 213, 113, 269, 93, 228, 169, 117, 76, 90, 179, 61, 116, 98, 88, 182 } } } } }, 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 { "45", "1 -0.19", "10 -0.18", "11 -0.11", "12 0.57", "13 0.18", "14 -0.1", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.47", "22 0.09", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.33", "6 -0.2", "7 -0.24", "8 -0.18", "9 -0.05" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 5 6 7 8 9 rings", "6 17 19 20 23 24 25 rings", "6 22 26 27 28 29 30 rings", "6 5 6 10 11 15 16 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }