PC-Compounds ::= { { id { id cid 72301 }, 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 { o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 23, 19, 24, 20, 25, 21, 26, 6, 8, 10, 7, 9, 27, 13, 28, 29, 11, 30, 31, 12, 15, 14, 32, 33, 12, 34, 35, 17, 14, 18, 16, 19, 36, 21, 20, 37, 22, 38, 20, 22, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { 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, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 27, parity clockwise, 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 }, conformers { { x { { 45941, 10, -4 }, { -47035, 10, -4 }, { -59767, 10, -4 }, { 60184, 10, -4 }, { 3548, 10, -4 }, { -3256, 10, -4 }, { 3496, 10, -4 }, { -3667, 10, -4 }, { -18361, 10, -4 }, { 17439, 10, -4 }, { -17202, 10, -4 }, { -24977, 10, -4 }, { 18574, 10, -4 }, { 25262, 10, -4 }, { -26061, 10, -4 }, { 3927, 10, -3 }, { -38864, 10, -4 }, { 25989, 10, -4 }, { -39895, 10, -4 }, { -46286, 10, -4 }, { 46564, 10, -4 }, { 39928, 10, -4 }, { 48835, 10, -4 }, { -52014, 10, -4 }, { -64527, 10, -4 }, { 66881, 10, -4 }, { -1802, 10, -4 }, { 202, 10, -4 }, { 486, 10, -4 }, { -4973, 10, -4 }, { 1927, 10, -4 }, { 22373, 10, -4 }, { 17634, 10, -4 }, { -22914, 10, -4 }, { -15785, 10, -4 }, { -21328, 10, -4 }, { -43901, 10, -4 }, { 20928, 10, -4 }, { 45545, 10, -4 }, { 53268, 10, -4 }, { 39752, 10, -4 }, { 56048, 10, -4 }, { -43755, 10, -4 }, { -58829, 10, -4 }, { -57527, 10, -4 }, { -60708, 10, -4 }, { -6158, 10, -3 }, { -75446, 10, -4 }, { 64527, 10, -4 }, { 64101, 10, -4 }, { 77653, 10, -4 } }, y { { -13875, 10, -4 }, { 20772, 10, -4 }, { -2287, 10, -4 }, { 9178, 10, -4 }, { -13991, 10, -4 }, { -1941, 10, -4 }, { 10406, 10, -4 }, { -26248, 10, -4 }, { -1952, 10, -4 }, { -14642, 10, -4 }, { -2633, 10, -3 }, { -13712, 10, -4 }, { 9995, 10, -4 }, { -2081, 10, -4 }, { 9509, 10, -4 }, { -2294, 10, -4 }, { -13651, 10, -4 }, { 21611, 10, -4 }, { 9445, 10, -4 }, { -2107, 10, -4 }, { 9339, 10, -4 }, { 21275, 10, -4 }, { -16525, 10, -4 }, { 22468, 10, -4 }, { 1275, 10, -4 }, { 6363, 10, -4 }, { -1578, 10, -4 }, { 19524, 10, -4 }, { 11264, 10, -4 }, { -27059, 10, -4 }, { -35094, 10, -4 }, { -23087, 10, -4 }, { -16431, 10, -4 }, { -35023, 10, -4 }, { -27374, 10, -4 }, { 18614, 10, -4 }, { -22698, 10, -4 }, { 30985, 10, -4 }, { 30373, 10, -4 }, { -26496, 10, -4 }, { -16323, 10, -4 }, { -9241, 10, -4 }, { 22926, 10, -4 }, { 14316, 10, -4 }, { 31901, 10, -4 }, { -569, 10, -3 }, { 11515, 10, -4 }, { 699, 10, -4 }, { 13992, 10, -4 }, { -3546, 10, -4 }, { 65, 10, -2 } }, z { { 3725, 10, -4 }, { 5027, 10, -4 }, { -3788, 10, -4 }, { -1221, 10, -4 }, { -1322, 10, -4 }, { 4028, 10, -4 }, { -244, 10, -3 }, { 2207, 10, -4 }, { 1763, 10, -4 }, { 3533, 10, -4 }, { -4852, 10, -4 }, { -2259, 10, -4 }, { -1935, 10, -4 }, { 6, 10, -2 }, { 4368, 10, -4 }, { 944, 10, -4 }, { -4243, 10, -4 }, { -448, 10, -3 }, { 2499, 10, -4 }, { -1876, 10, -4 }, { -1497, 10, -4 }, { -4239, 10, -4 }, { 17424, 10, -4 }, { 18282, 10, -4 }, { -16754, 10, -4 }, { -13494, 10, -4 }, { 14933, 10, -4 }, { 2685, 10, -4 }, { -12972, 10, -4 }, { 13082, 10, -4 }, { -1078, 10, -4 }, { -1434, 10, -4 }, { 1436, 10, -3 }, { -1379, 10, -4 }, { -15684, 10, -4 }, { 7955, 10, -4 }, { -7577, 10, -4 }, { -6644, 10, -4 }, { -6179, 10, -4 }, { 18113, 10, -4 }, { 2352, 10, -3 }, { 21261, 10, -4 }, { 25451, 10, -4 }, { 20914, 10, -4 }, { 1869, 10, -3 }, { -24285, 10, -4 }, { -19262, 10, -4 }, { -16673, 10, -4 }, { -20982, 10, -4 }, { -17221, 10, -4 }, { -11628, 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 "00011A6D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1154297, 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 { 45748, 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 { "10411042 1 17831009131752589730", "10595046 47 18339642359745156404", "10670039 82 18342740702019165937", "10763959 59 17530961380228012597", "10906281 52 18335436659730165194", "11315181 36 18337957890767728808", "12107183 9 18193837037872343402", "12236239 1 18342457023686744145", "12390115 104 18130803222042675009", "12788726 201 18130794429749118512", "13583140 156 17677057935501156699", "13785724 45 17833550098892573362", "14739800 52 17985814051104048264", "14767858 380 18272072934598643639", "14790565 3 18410295787240140113", "14931854 50 18272647940071837157", "15064981 194 18192164883014052567", "15183329 4 18410573980914603772", "15196674 1 18410011048146443154", "15420108 30 16903854653153857920", "15475509 8 18197798634629211838", "1577012 14 18341051835168677193", "17349148 13 18131350812728841216", "18681886 176 18131069398588619456", "20511986 3 18266160890028750822", "21033648 29 16081363025833529423", "21033650 10 17273444757633721833", "21267235 1 18338807826219931935", "21421861 104 17822279155909500010", "21859007 373 17751891701889547621", "23402539 116 18272650190033099173", "23559900 14 18129377275430812136", "23569917 315 18412260614968655039", "25147074 1 18129091227052143027", "3004659 81 18409730651913301574", "335352 9 18408886252900608422", "34797466 226 16773797047488106272", "34934 24 18335419119310341394", "350125 39 18410854369823751049", "3545911 37 18410013272886566645", "3633792 109 18262786394897216797", "3680242 22 18263079929588498954", "4073 2 17750238165539911498", "4214541 1 18411139181378166548", "474 4 18113901597513635001", "5104073 3 18408041827115889138", "543358 83 18334858338204673722", "59755656 215 18341900684268227542", "6328613 192 18263089962959442292", "7226269 152 17846787277765066601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50661, 10, -2 }, { 1541, 10, -2 }, { 257, 10, -2 }, { 113, 10, -2 }, { 62, 10, -2 }, { 4, 10, -1 }, { -17, 10, -2 }, { -519, 10, -2 }, { 22, 10, -1 }, { -33, 10, -2 }, { -41, 10, -2 }, { -43, 10, -2 }, { -17, 10, -2 }, { -246, 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 { 1098208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2784, 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 "2010.05.05" }, value ivec { 2, 3, 6, 4, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.41", "11 0.14", "12 -0.14", "13 -0.14", "14 -0.14", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.81", "6 0.41", "7 0.14", "8 0.27", "9 -0.14" } }, { 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 { 48, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "6 13 14 16 18 21 22 rings", "6 5 6 7 10 13 14 rings", "6 5 6 8 9 11 12 rings", "6 9 12 15 17 19 20 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }