PC-Compounds ::= { { id { id cid 16191365 }, 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 }, element { f, f, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30 }, aid2 { 29, 31, 15, 16, 10, 13, 15, 16, 23, 46, 20, 26, 51, 9, 10, 12, 32, 11, 33, 34, 35, 36, 13, 37, 38, 14, 39, 40, 41, 42, 16, 43, 44, 17, 18, 19, 20, 45, 22, 47, 21, 22, 24, 48, 25, 49, 50, 26, 52, 27, 28, 53, 29, 54, 30, 55, 31, 31, 56 }, order { single, single, double, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 32, 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 }, conformers { { x { { -40569, 10, -4 }, { -60877, 10, -4 }, { 27448, 10, -4 }, { 15719, 10, -4 }, { 34099, 10, -4 }, { -2184, 10, -4 }, { -5997, 10, -4 }, { 36403, 10, -4 }, { 5163, 10, -3 }, { 30275, 10, -4 }, { 55161, 10, -4 }, { 32991, 10, -4 }, { 48522, 10, -4 }, { 17936, 10, -4 }, { 25269, 10, -4 }, { 10667, 10, -4 }, { 12142, 10, -4 }, { 10874, 10, -4 }, { 1224, 10, -4 }, { -1805, 10, -4 }, { -12956, 10, -4 }, { -11401, 10, -4 }, { -11122, 10, -4 }, { -23965, 10, -4 }, { -24411, 10, -4 }, { -19374, 10, -4 }, { -2631, 10, -3 }, { -34683, 10, -4 }, { -38658, 10, -4 }, { -47031, 10, -4 }, { -49019, 10, -4 }, { 32379, 10, -4 }, { 5585, 10, -3 }, { 56302, 10, -4 }, { 19436, 10, -4 }, { 33651, 10, -4 }, { 51835, 10, -4 }, { 66031, 10, -4 }, { 37052, 10, -4 }, { 37721, 10, -4 }, { 50587, 10, -4 }, { 52479, 10, -4 }, { 13718, 10, -4 }, { 16007, 10, -4 }, { 19267, 10, -4 }, { -5499, 10, -4 }, { 2226, 10, -4 }, { -19833, 10, -4 }, { -6257, 10, -4 }, { -12342, 10, -4 }, { -52, 10, -4 }, { -34156, 10, -4 }, { -24432, 10, -4 }, { -18324, 10, -4 }, { -33237, 10, -4 }, { -55098, 10, -4 } }, y { { 9539, 10, -4 }, { -2452, 10, -4 }, { 19996, 10, -4 }, { -37652, 10, -4 }, { 8957, 10, -4 }, { -24683, 10, -4 }, { 27414, 10, -4 }, { -14164, 10, -4 }, { -13031, 10, -4 }, { -309, 10, -4 }, { -2893, 10, -4 }, { -23688, 10, -4 }, { 106, 10, -2 }, { -24565, 10, -4 }, { 1625, 10, -3 }, { -29824, 10, -4 }, { 19738, 10, -4 }, { 21653, 10, -4 }, { 21077, 10, -4 }, { 24974, 10, -4 }, { 26395, 10, -4 }, { 24401, 10, -4 }, { -28156, 10, -4 }, { 2978, 10, -3 }, { -21288, 10, -4 }, { 30325, 10, -4 }, { -8837, 10, -4 }, { -27452, 10, -4 }, { -246, 10, -3 }, { -21072, 10, -4 }, { -8576, 10, -4 }, { -18074, 10, -4 }, { -22807, 10, -4 }, { -9939, 10, -4 }, { -1328, 10, -4 }, { 3887, 10, -4 }, { -6771, 10, -4 }, { -1654, 10, -4 }, { -33643, 10, -4 }, { -20329, 10, -4 }, { 17493, 10, -4 }, { 1514, 10, -3 }, { -15091, 10, -4 }, { -31787, 10, -4 }, { 21436, 10, -4 }, { -1829, 10, -3 }, { 19513, 10, -4 }, { 25471, 10, -4 }, { -25525, 10, -4 }, { -39055, 10, -4 }, { 27097, 10, -4 }, { 31603, 10, -4 }, { 3252, 10, -3 }, { -4064, 10, -4 }, { -37175, 10, -4 }, { -25828, 10, -4 } }, z { { -15516, 10, -4 }, { -1681, 10, -4 }, { -23914, 10, -4 }, { -2751, 10, -4 }, { -4408, 10, -4 }, { 433, 10, -3 }, { 24732, 10, -4 }, { 3904, 10, -4 }, { 2096, 10, -4 }, { 6338, 10, -4 }, { -8801, 10, -4 }, { 15331, 10, -4 }, { -6194, 10, -4 }, { 17497, 10, -4 }, { -12402, 10, -4 }, { 5252, 10, -4 }, { -6823, 10, -4 }, { 6945, 10, -4 }, { -15348, 10, -4 }, { 11847, 10, -4 }, { 356, 10, -3 }, { -10302, 10, -4 }, { -6463, 10, -4 }, { 11916, 10, -4 }, { -5182, 10, -4 }, { 24874, 10, -4 }, { -11061, 10, -4 }, { 1866, 10, -4 }, { -9876, 10, -4 }, { 3053, 10, -4 }, { -2819, 10, -4 }, { -5531, 10, -4 }, { -512, 10, -4 }, { 11534, 10, -4 }, { 6378, 10, -4 }, { 15883, 10, -4 }, { -18511, 10, -4 }, { -9354, 10, -4 }, { 13142, 10, -4 }, { 24641, 10, -4 }, { -14448, 10, -4 }, { 2967, 10, -4 }, { 2098, 10, -3 }, { 25536, 10, -4 }, { 13793, 10, -4 }, { 11503, 10, -4 }, { -26062, 10, -4 }, { -17061, 10, -4 }, { -15935, 10, -4 }, { -6554, 10, -4 }, { 32898, 10, -4 }, { 8794, 10, -4 }, { 34171, 10, -4 }, { -16653, 10, -4 }, { 6491, 10, -4 }, { 8551, 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 "00F70F8500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 648645, 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 { 45764, 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 { "10190206 1 17974884893087270700", "10670039 82 18341616954481801762", "10708813 3 18263645065521719196", "11479125 193 15505791928935088718", "11513181 2 17701531801679096959", "12035759 4 18407761434681997866", "12156800 1 17630070177175871805", "12539773 59 16330141605782690661", "12788726 201 18129397014910645692", "13111901 51 17909267984440601265", "13165054 60 13555922143710874969", "13383661 66 18198083510777766670", "14117953 113 17183045961024259326", "14394314 77 18342462534695080321", "14464042 87 18412265025656253586", "15001296 14 18408886264962655264", "150020 26 18120660390311638515", "15264996 142 18044391430321326034", "15297060 5 17844531006747936411", "17138139 8 18340484594516261252", "24893992 56 18272939358878643065", "27425 322 15286477609613319365", "3027735 51 18342750580406607699", "35225 105 16844166719320612881", "392239 28 17985518226593641552", "463206 1 18335423404849387696", "469060 322 17677050144857729870", "5265222 85 17254557621865216148", "57527585 103 17678770893119004451", "5776283 40 17180543992140474308", "6086070 43 18059286691432750527", "6287921 2 17192352235979117546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59674, 10, -2 }, { 1018, 10, -2 }, { 504, 10, -2 }, { 184, 10, -2 }, { 47, 10, -2 }, { 47, 10, -2 }, { 5, 10, -1 }, { 456, 10, -2 }, { -217, 10, -2 }, { 134, 10, -2 }, { 169, 10, -2 }, { -8, 10, -2 }, { -149, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1291923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3274, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 92, 286, 159, 40, 279, 233, 203, 21, 181, 228, 50, 22, 105, 24, 155, 116, 229, 269, 163, 204, 32, 72, 95, 287, 264, 178, 88, 239, 83, 214, 35, 147, 89, 252, 261, 118, 106, 120, 130, 67, 173, 96, 222, 59, 235, 293, 38, 285, 12, 138, 243, 79, 148, 180, 296, 18, 238, 133, 141, 108, 225, 1, 282, 143, 126, 223, 122, 74, 33, 266, 28, 100, 209, 251, 270, 14, 283, 246, 256, 247, 56, 259, 145, 11, 60, 263, 268, 9, 62, 20, 149, 198, 29, 76, 295, 184, 208, 45, 230, 19, 53, 164, 110, 157, 131, 112, 161, 244, 73, 94, 201, 70, 57, 168, 75, 44, 129, 172, 13, 284, 137, 135, 224, 165, 125, 174, 107, 185, 254, 298, 242, 276, 277, 237, 236, 142, 192, 3, 7, 150, 46, 288, 212, 234, 265, 111, 15, 156, 139, 16, 144, 250, 31, 140, 218, 37, 54, 220, 55, 177, 241, 64, 69, 91, 26, 99, 289, 179, 80, 98, 291, 103, 87, 297, 169, 226, 82, 5, 190, 104, 294, 255, 166, 262, 124, 84, 65, 176, 274, 205, 8, 97, 272, 258, 101, 71, 17, 86, 119, 170, 158, 146, 210, 183, 6, 280, 292, 154, 188, 160, 121, 245, 171, 195, 68, 206, 273, 249, 187, 202, 215, 115, 290, 213, 58, 77, 167, 10, 85, 217, 109, 25, 211, 227, 186, 49, 248, 200, 39, 260, 240, 189, 152, 194, 78, 114, 4, 47, 221, 267, 81, 34, 151, 36, 231, 123, 61, 193, 219, 281, 216, 197, 127, 42, 232, 253, 132, 41, 52, 117, 191, 182, 90, 196, 48, 136, 128, 66, 207, 275, 23, 278, 102, 63, 113, 51, 27, 134, 162, 93, 271, 175, 153, 199, 30, 43, 257 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 0.3", "13 0.3", "14 0.06", "15 0.54", "16 0.57", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "22 -0.15", "23 0.44", "24 -0.15", "25 -0.14", "26 -0.3", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.57", "30 -0.15", "31 0.19", "4 -0.57", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "5 -0.66", "51 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 0.03" } }, { 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 { 92, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "5 7 20 21 24 26 rings", "6 17 18 19 20 21 22 rings", "6 25 27 28 29 30 31 rings", "6 5 8 9 10 11 13 rings" } } }, count { heavy-atom 31, 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 4 } } }