PC-Compounds ::= { { id { id cid 647682 }, 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 }, element { s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 9, 22, 29, 15, 19, 14, 16, 10, 13, 14, 16, 21, 37, 9, 17, 11, 12, 30, 12, 31, 32, 33, 34, 15, 16, 35, 17, 18, 22, 20, 36, 20, 24, 38, 23, 39, 40, 41, 25, 26, 42, 43, 44, 27, 45, 28, 46, 29, 47, 29, 48 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 15, bottom 16, 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 }, conformers { { x { { -55272, 10, -4 }, { 68253, 10, -4 }, { -8906, 10, -4 }, { -17806, 10, -4 }, { 216, 10, -3 }, { -1919, 10, -3 }, { 13809, 10, -4 }, { -37299, 10, -4 }, { -48055, 10, -4 }, { -2948, 10, -3 }, { -41841, 10, -4 }, { -31454, 10, -4 }, { -583, 10, -3 }, { -23335, 10, -4 }, { -1204, 10, -4 }, { 353, 10, -3 }, { -34782, 10, -4 }, { 9538, 10, -4 }, { -3017, 10, -4 }, { 8363, 10, -4 }, { 24158, 10, -4 }, { -43693, 10, -4 }, { 35919, 10, -4 }, { -9701, 10, -4 }, { 46473, 10, -4 }, { 36288, 10, -4 }, { 57397, 10, -4 }, { 47211, 10, -4 }, { 57765, 10, -4 }, { -30233, 10, -4 }, { -51186, 10, -4 }, { -42823, 10, -4 }, { -33842, 10, -4 }, { -25717, 10, -4 }, { -5691, 10, -4 }, { 17303, 10, -4 }, { 14393, 10, -4 }, { 14997, 10, -4 }, { 27235, 10, -4 }, { 2002, 10, -3 }, { -43986, 10, -4 }, { -4313, 10, -4 }, { -10223, 10, -4 }, { -19895, 10, -4 }, { 46294, 10, -4 }, { 28156, 10, -4 }, { 65614, 10, -4 }, { 47504, 10, -4 } }, y { { -24449, 10, -4 }, { -1871, 10, -4 }, { 27393, 10, -4 }, { 781, 10, -4 }, { -15424, 10, -4 }, { 62, 10, -3 }, { -7875, 10, -4 }, { -21356, 10, -4 }, { -286, 10, -2 }, { 1259, 10, -4 }, { 9569, 10, -4 }, { 13667, 10, -4 }, { 4318, 10, -4 }, { -3118, 10, -4 }, { 1623, 10, -3 }, { -747, 10, -3 }, { -12146, 10, -4 }, { 18379, 10, -4 }, { 36773, 10, -4 }, { 3172, 10, -3 }, { -1794, 10, -3 }, { -1226, 10, -3 }, { -13657, 10, -4 }, { 49845, 10, -4 }, { -672, 10, -3 }, { -16611, 10, -4 }, { -2737, 10, -4 }, { -1263, 10, -3 }, { -5694, 10, -4 }, { -8003, 10, -4 }, { 5566, 10, -4 }, { 15678, 10, -4 }, { 12435, 10, -4 }, { 22571, 10, -4 }, { 6977, 10, -4 }, { 11306, 10, -4 }, { -696, 10, -4 }, { 36968, 10, -4 }, { -19802, 10, -4 }, { -27349, 10, -4 }, { -619, 10, -3 }, { 5672, 10, -3 }, { 5439, 10, -3 }, { 48762, 10, -4 }, { -434, 10, -3 }, { -22033, 10, -4 }, { 2668, 10, -4 }, { -14932, 10, -4 } }, z { { 15528, 10, -4 }, { 14875, 10, -4 }, { -2287, 10, -4 }, { 17744, 10, -4 }, { 2063, 10, -4 }, { -5586, 10, -4 }, { -16532, 10, -4 }, { -1652, 10, -4 }, { 993, 10, -4 }, { -15962, 10, -4 }, { -14146, 10, -4 }, { -2417, 10, -3 }, { -948, 10, -3 }, { 7453, 10, -4 }, { -1459, 10, -4 }, { -7212, 10, -4 }, { 8391, 10, -4 }, { 6858, 10, -4 }, { 5588, 10, -4 }, { 11434, 10, -4 }, { -16229, 10, -4 }, { 18937, 10, -4 }, { -7937, 10, -4 }, { 6236, 10, -4 }, { -13857, 10, -4 }, { 569, 10, -3 }, { -6152, 10, -4 }, { 13397, 10, -4 }, { 7476, 10, -4 }, { -2158, 10, -3 }, { -17884, 10, -4 }, { -5253, 10, -4 }, { -34667, 10, -4 }, { -21976, 10, -4 }, { -20118, 10, -4 }, { 9393, 10, -4 }, { -23695, 10, -4 }, { 18157, 10, -4 }, { -26582, 10, -4 }, { -12412, 10, -4 }, { 27874, 10, -4 }, { 12831, 10, -4 }, { -3705, 10, -4 }, { 10066, 10, -4 }, { -24459, 10, -4 }, { 10435, 10, -4 }, { -10756, 10, -4 }, { 24005, 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 "0009E20200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588101, 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 { 35523, 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 { "10670039 82 18270411495404487068", "10675989 125 17183327432054753789", "10906281 52 18199469853306399397", "12166972 35 17749113309732251326", "12293681 160 17834370355957107429", "12293681 4 18339361847590706501", "12422481 6 17560815306938833304", "12516196 113 18410863186785481267", "12553582 1 18201728357579435780", "12596602 18 17894624847768957394", "12788726 201 18335715918429735922", "13911987 19 18411700989244827894", "14251751 18 17966968335339865002", "14363568 33 18198901611942979736", "14787075 74 18187935022906259434", "14840074 17 17775564260539697828", "15927050 60 17406561776094776436", "16114785 44 17983581801971048345", "17980427 23 16128376003890459429", "1813 80 18200888338884854870", "19841028 212 17761783162872900955", "20642791 268 17702688617171686659", "21049683 118 17614285455320481208", "21304303 282 17685195197705008701", "21344244 78 17773900729875517819", "21424621 283 17975690589886162181", "22393880 68 12468919883241351803", "23559900 14 17604706815472982207", "3380486 145 18272082795057805575", "392239 28 18409451384370537482", "469060 322 18340505378232389176", "5309563 4 18341048609642794264", "6371380 46 18261115201753534315", "9981440 41 17625237742347394742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55585, 10, -2 }, { 1242, 10, -2 }, { 414, 10, -2 }, { 194, 10, -2 }, { 1189, 10, -2 }, { 593, 10, -2 }, { -39, 10, -2 }, { -1088, 10, -2 }, { 319, 10, -2 }, { -339, 10, -2 }, { 157, 10, -2 }, { -88, 10, -2 }, { -15, 10, -2 }, { 203, 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 { 1185328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 201, 268, 18, 225, 257, 246, 204, 248, 110, 106, 186, 184, 242, 104, 142, 221, 71, 41, 275, 148, 207, 105, 228, 229, 193, 156, 214, 50, 144, 64, 125, 130, 89, 241, 240, 203, 108, 231, 209, 14, 190, 154, 212, 220, 62, 234, 33, 256, 174, 47, 181, 66, 157, 141, 63, 230, 99, 35, 51, 87, 83, 138, 86, 78, 252, 232, 134, 30, 191, 205, 100, 213, 23, 85, 173, 151, 96, 38, 152, 44, 7, 192, 27, 210, 251, 102, 127, 159, 211, 10, 25, 113, 238, 217, 121, 119, 3, 202, 178, 75, 29, 259, 118, 43, 88, 111, 132, 34, 9, 20, 215, 139, 32, 196, 5, 59, 162, 261, 92, 15, 79, 123, 189, 115, 116, 272, 45, 167, 4, 164, 76, 68, 70, 255, 274, 42, 278, 208, 163, 170, 107, 112, 135, 265, 276, 129, 166, 227, 31, 195, 185, 249, 94, 49, 52, 146, 188, 58, 175, 93, 270, 60, 153, 158, 56, 253, 247, 82, 122, 74, 65, 233, 169, 117, 182, 77, 101, 264, 109, 13, 11, 36, 235, 245, 239, 97, 197, 46, 40, 218, 21, 73, 200, 263, 16, 161, 26, 103, 61, 143, 199, 267, 133, 180, 150, 271, 216, 140, 280, 136, 187, 226, 95, 126, 55, 22, 206, 266, 149, 172, 80, 243, 54, 8, 262, 223, 90, 2, 165, 279, 57, 17, 120, 147, 12, 53, 171, 219, 260, 48, 72, 250, 194, 176, 155, 39, 236, 277, 244, 69, 91, 98, 28, 6, 168, 67, 224, 131, 198, 137, 237, 179, 273, 183, 84, 114, 19, 258, 254, 81, 177, 24, 37, 128, 160, 269, 145, 222, 124 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 0.18", "10 0.05", "11 -0.2", "12 -0.2", "13 0.54", "14 0.72", "15 -0.04", "16 0.57", "17 0.14", "18 -0.15", "19 -0.04", "2 -0.19", "20 -0.15", "21 0.44", "22 -0.11", "23 -0.14", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.28", "30 0.1", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "36 0.15", "37 0.37", "38 0.15", "4 -0.57", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.51", "7 -0.73", "8 -0.23", "9 -0.22" } }, { 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 { 96, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 8 9 17 22 rings", "5 3 15 18 19 20 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 } } }