PC-Compounds ::= { { id { id cid 53316178 }, 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 }, element { f, f, f, f, 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, 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, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 39, 39, 40, 40, 40 }, aid2 { 29, 29, 29, 30, 21, 40, 21, 34, 39, 37, 39, 13, 15, 16, 12, 15, 15, 20, 44, 14, 17, 41, 14, 19, 21, 18, 42, 43, 24, 25, 22, 26, 45, 46, 47, 23, 48, 49, 27, 29, 28, 33, 30, 50, 31, 51, 32, 52, 35, 53, 34, 54, 36, 36, 55, 35, 56, 38, 57, 37, 58, 59, 38, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, 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, 64, 65 }, conformers { { x { { -47735, 10, -4 }, { -33023, 10, -4 }, { -28905, 10, -4 }, { 1224, 10, -3 }, { 44631, 10, -4 }, { 50887, 10, -4 }, { -8352, 10, -4 }, { -29886, 10, -4 }, { 5182, 10, -4 }, { 10979, 10, -4 }, { -10646, 10, -4 }, { 24879, 10, -4 }, { 18718, 10, -4 }, { 28316, 10, -4 }, { 2321, 10, -4 }, { -57, 10, -2 }, { 28224, 10, -4 }, { -14709, 10, -4 }, { 2172, 10, -3 }, { -14746, 10, -4 }, { 42669, 10, -4 }, { -28312, 10, -4 }, { -19122, 10, -4 }, { 18509, 10, -4 }, { 41003, 10, -4 }, { -9282, 10, -4 }, { -36488, 10, -4 }, { -10691, 10, -4 }, { -34349, 10, -4 }, { 21573, 10, -4 }, { 44067, 10, -4 }, { -17458, 10, -4 }, { -31685, 10, -4 }, { -15151, 10, -4 }, { -31061, 10, -4 }, { 34353, 10, -4 }, { -27447, 10, -4 }, { -35961, 10, -4 }, { -1775, 10, -3 }, { 58189, 10, -4 }, { 30994, 10, -4 }, { -2196, 10, -4 }, { -10827, 10, -4 }, { -17543, 10, -4 }, { 16207, 10, -4 }, { 19101, 10, -4 }, { 32257, 10, -4 }, { -704, 10, -3 }, { -23249, 10, -4 }, { 8458, 10, -4 }, { 48666, 10, -4 }, { 1331, 10, -4 }, { -47109, 10, -4 }, { -985, 10, -4 }, { 54013, 10, -4 }, { -13211, 10, -4 }, { -38199, 10, -4 }, { -3742, 10, -3 }, { 36733, 10, -4 }, { -45633, 10, -4 }, { -20333, 10, -4 }, { -12952, 10, -4 }, { 61798, 10, -4 }, { 64539, 10, -4 }, { 58473, 10, -4 } }, y { { -36519, 10, -4 }, { -33604, 10, -4 }, { -4738, 10, -3 }, { 29942, 10, -4 }, { -2001, 10, -3 }, { -17294, 10, -4 }, { 47539, 10, -4 }, { 46795, 10, -4 }, { -20605, 10, -4 }, { 9, 10, -4 }, { -7749, 10, -4 }, { -1298, 10, -4 }, { -23966, 10, -4 }, { -14904, 10, -4 }, { -9139, 10, -4 }, { -29049, 10, -4 }, { 10063, 10, -4 }, { -21098, 10, -4 }, { -37855, 10, -4 }, { 3298, 10, -4 }, { -17504, 10, -4 }, { -24033, 10, -4 }, { 14781, 10, -4 }, { 14887, 10, -4 }, { 15655, 10, -4 }, { -10652, 10, -4 }, { -16524, 10, -4 }, { 25789, 10, -4 }, { -35166, 10, -4 }, { 25305, 10, -4 }, { 26073, 10, -4 }, { -3146, 10, -4 }, { 14347, 10, -4 }, { 3609, 10, -3 }, { -6079, 10, -4 }, { 30897, 10, -4 }, { 35665, 10, -4 }, { 24915, 10, -4 }, { 54275, 10, -4 }, { -2275, 10, -3 }, { 59, 10, -4 }, { -37484, 10, -4 }, { -33492, 10, -4 }, { -15037, 10, -4 }, { -454, 10, -2 }, { -38682, 10, -4 }, { -40614, 10, -4 }, { 6397, 10, -4 }, { 23, 10, -3 }, { 10859, 10, -4 }, { 12043, 10, -4 }, { -8436, 10, -4 }, { -18622, 10, -4 }, { 26327, 10, -4 }, { 30436, 10, -4 }, { 4916, 10, -4 }, { 5745, 10, -4 }, { -239, 10, -4 }, { 3901, 10, -3 }, { 24609, 10, -4 }, { 63934, 10, -4 }, { 56069, 10, -4 }, { -31676, 10, -4 }, { -14126, 10, -4 }, { -24604, 10, -4 } }, z { { 3384, 10, -4 }, { -12359, 10, -4 }, { 3878, 10, -4 }, { 23138, 10, -4 }, { 8643, 10, -4 }, { -1348, 10, -3 }, { -505, 10, -3 }, { 5743, 10, -4 }, { -6107, 10, -4 }, { -17114, 10, -4 }, { -18218, 10, -4 }, { -12362, 10, -4 }, { -3769, 10, -4 }, { -665, 10, -3 }, { -1378, 10, -3 }, { -947, 10, -4 }, { -2805, 10, -4 }, { 8091, 10, -4 }, { 139, 10, -3 }, { -26252, 10, -4 }, { -452, 10, -3 }, { 9052, 10, -4 }, { -17587, 10, -4 }, { 5965, 10, -4 }, { -282, 10, -3 }, { 15577, 10, -4 }, { 17499, 10, -4 }, { -15885, 10, -4 }, { 1137, 10, -4 }, { 14722, 10, -4 }, { 5934, 10, -4 }, { 24026, 10, -4 }, { -11289, 10, -4 }, { -7861, 10, -4 }, { 24985, 10, -4 }, { 14707, 10, -4 }, { -1698, 10, -4 }, { -3216, 10, -4 }, { 3571, 10, -4 }, { 12327, 10, -4 }, { -21393, 10, -4 }, { 5077, 10, -4 }, { -9516, 10, -4 }, { -16798, 10, -4 }, { -4332, 10, -4 }, { 11987, 10, -4 }, { 369, 10, -4 }, { -33421, 10, -4 }, { -3248, 10, -3 }, { 6155, 10, -4 }, { -9624, 10, -4 }, { 15534, 10, -4 }, { 1841, 10, -3 }, { -20693, 10, -4 }, { 5916, 10, -4 }, { 29937, 10, -4 }, { -12635, 10, -4 }, { 31574, 10, -4 }, { 21522, 10, -4 }, { 1669, 10, -4 }, { -921, 10, -4 }, { 13261, 10, -4 }, { 7128, 10, -4 }, { 10078, 10, -4 }, { 23097, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1120867, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50903, 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 { "10006869 2 18340474673226645607", "10439779 11 18120359974587044914", "11578080 2 18410855503494657139", "12156800 1 17538238043334298865", "12633257 1 18128561334465292171", "13140716 1 18336816550943912062", "13642711 20 17334520206559166313", "13692114 37 18264482880966960201", "14020679 6 17979358560043348480", "15444296 121 18192713341995847220", "15968369 153 18129361822159378708", "17980427 23 17696776697883872227", "19319366 153 17546440077269321077", "20764821 26 18408044026186895876", "3380486 145 18263659505571118073", "3459 110 18411985784052000266", "35225 105 17690323380298242333", "392239 28 18192160304621690873", "469060 322 17695887196596566589", "56638632 10 18058154198291958866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75567, 10, -2 }, { 879, 10, -2 }, { 722, 10, -2 }, { 213, 10, -2 }, { 865, 10, -2 }, { 248, 10, -2 }, { 27, 10, -2 }, { -184, 10, -2 }, { 143, 10, -2 }, { -624, 10, -2 }, { 141, 10, -2 }, { -87, 10, -2 }, { 18, 10, -2 }, { 191, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1664595, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4065, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 148, 249, 234, 106, 130, 189, 231, 72, 204, 208, 137, 161, 181, 91, 58, 113, 165, 232, 238, 233, 243, 245, 108, 102, 237, 22, 173, 145, 139, 199, 186, 45, 96, 241, 192, 138, 248, 267, 92, 247, 193, 73, 140, 215, 264, 7, 125, 227, 188, 268, 149, 94, 89, 62, 83, 39, 228, 12, 57, 239, 32, 258, 27, 124, 254, 3, 104, 182, 240, 195, 158, 250, 183, 235, 198, 224, 121, 185, 216, 2, 30, 86, 257, 212, 131, 226, 51, 64, 120, 242, 225, 68, 259, 157, 229, 152, 105, 141, 160, 136, 11, 90, 111, 217, 201, 128, 123, 260, 168, 230, 6, 253, 156, 218, 43, 179, 132, 172, 115, 69, 200, 262, 10, 5, 19, 171, 184, 129, 100, 119, 147, 16, 103, 163, 219, 252, 61, 177, 191, 166, 82, 55, 223, 246, 126, 210, 81, 178, 256, 251, 99, 107, 93, 76, 63, 40, 133, 167, 74, 203, 14, 255, 194, 175, 29, 118, 206, 88, 266, 197, 56, 109, 202, 174, 261, 87, 59, 36, 44, 187, 190, 150, 169, 153, 196, 98, 84, 164, 205, 42, 38, 18, 244, 101, 180, 143, 236, 48, 80, 66, 25, 35, 52, 37, 214, 135, 67, 222, 134, 71, 116, 4, 127, 213, 20, 220, 75, 112, 8, 221, 207, 176, 31, 78, 154, 155, 95, 211, 170, 77, 33, 209, 122, 41, 162, 110, 79, 144, 142, 50, 13, 46, 151, 146, 65, 60, 265, 15, 28, 24, 263, 85, 159, 17, 114, 9, 97, 34, 70, 49, 21, 47, 23, 26, 117, 54, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.34", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.51", "21 0.71", "22 -0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 0.19", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "39 0.56", "4 -0.19", "40 0.28", "44 0.4", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.36", "8 -0.36", "9 -0.52" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 10 11 15 cation", "5 7 8 34 37 39 rings", "6 17 24 25 30 31 36 rings", "6 18 22 26 27 32 35 rings", "6 23 28 33 34 37 38 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 40, 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 2 } } }