PC-Compounds ::= { { id { id cid 4946 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 7, 10, 4, 33, 5, 6, 24, 5, 7, 20, 21, 22, 8, 9, 23, 25, 26, 27, 28, 29, 30, 31, 32, 11, 13, 12, 14, 15, 17, 16, 34, 18, 35, 16, 36, 37, 19, 38, 19, 39, 40 }, order { 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, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 20, 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 }, conformers { { x { { 3581, 10, -4 }, { 27841, 10, -4 }, { 30013, 10, -4 }, { 27506, 10, -4 }, { 29583, 10, -4 }, { 32559, 10, -4 }, { 14257, 10, -4 }, { 32867, 10, -4 }, { 2184, 10, -3 }, { -7847, 10, -4 }, { -16137, 10, -4 }, { -27871, 10, -4 }, { -11076, 10, -4 }, { -13042, 10, -4 }, { -3097, 10, -3 }, { -22617, 10, -4 }, { -36163, 10, -4 }, { -21393, 10, -4 }, { -32932, 10, -4 }, { 35802, 10, -4 }, { 21552, 10, -4 }, { 38939, 10, -4 }, { 42372, 10, -4 }, { 37259, 10, -4 }, { 14376, 10, -4 }, { 13154, 10, -4 }, { 35019, 10, -4 }, { 23272, 10, -4 }, { 40646, 10, -4 }, { 23198, 10, -4 }, { 22295, 10, -4 }, { 11742, 10, -4 }, { 26876, 10, -4 }, { -5116, 10, -4 }, { -4099, 10, -4 }, { -39948, 10, -4 }, { -25177, 10, -4 }, { -45233, 10, -4 }, { -18882, 10, -4 }, { -39428, 10, -4 } }, y { { 14556, 10, -4 }, { 21026, 10, -4 }, { -4295, 10, -4 }, { 16406, 10, -4 }, { 1243, 10, -4 }, { -18633, 10, -4 }, { 20654, 10, -4 }, { -24291, 10, -4 }, { -25496, 10, -4 }, { 1188, 10, -3 }, { 1069, 10, -4 }, { -1304, 10, -4 }, { 20229, 10, -4 }, { -7438, 10, -4 }, { 7205, 10, -4 }, { 17898, 10, -4 }, { -12112, 10, -4 }, { -18132, 10, -4 }, { -20465, 10, -4 }, { 2125, 10, -3 }, { -3051, 10, -4 }, { -928, 10, -4 }, { -20562, 10, -4 }, { 381, 10, -4 }, { 17758, 10, -4 }, { 31533, 10, -4 }, { -3503, 10, -3 }, { -2285, 10, -3 }, { -19438, 10, -4 }, { -23858, 10, -4 }, { -36358, 10, -4 }, { -2232, 10, -3 }, { 30701, 10, -4 }, { 28889, 10, -4 }, { -5899, 10, -4 }, { 5582, 10, -4 }, { 24448, 10, -4 }, { -14125, 10, -4 }, { -24642, 10, -4 }, { -28792, 10, -4 } }, z { { 6931, 10, -4 }, { 19563, 10, -4 }, { -7358, 10, -4 }, { 603, 10, -3 }, { 6107, 10, -4 }, { -7016, 10, -4 }, { -264, 10, -4 }, { -21186, 10, -4 }, { 1392, 10, -4 }, { -57, 10, -4 }, { 3355, 10, -4 }, { -4193, 10, -4 }, { -10758, 10, -4 }, { 14092, 10, -4 }, { -14929, 10, -4 }, { -18178, 10, -4 }, { -783, 10, -4 }, { 17338, 10, -4 }, { 9914, 10, -4 }, { 742, 10, -4 }, { 12181, 10, -4 }, { 11433, 10, -4 }, { -2494, 10, -4 }, { -12797, 10, -4 }, { -10846, 10, -4 }, { 541, 10, -4 }, { -21036, 10, -4 }, { -26281, 10, -4 }, { -27185, 10, -4 }, { 1213, 10, -3 }, { -48, 10, -4 }, { -1449, 10, -4 }, { 1938, 10, -3 }, { -13476, 10, -4 }, { 20092, 10, -4 }, { -20856, 10, -4 }, { -26457, 10, -4 }, { -6446, 10, -4 }, { 25662, 10, -4 }, { 12446, 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 "0000135200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 481445, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40624, 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 { "10764073 3 16891779863723744569", "107951 10 15463869315572570790", "11137873 295 18271528589467517535", "11322862 65 18114178580387122877", "11582403 64 16608487621546417140", "117890 22 18338804514800192159", "12202030 40 18410300219762635500", "12363563 72 17842837725066881342", "12553582 1 17909275684994469034", "13533116 47 18131080367808636259", "13544592 145 18335697192166772453", "13583140 156 17202488973484293169", "15635459 17 18410293639904542514", "15848702 151 18339643460069446723", "19049666 15 18337100181503678953", "20645477 70 18130494293086518612", "20693207 138 18409170974207969716", "21285901 2 18116421717294074303", "22182313 1 18187638137860956835", "22802520 49 18333725836405771289", "23557571 272 18114459049924943061", "23559900 14 18260257543411718180", "2748010 2 18334573581160727595", "5262128 65 18128814149409786814", "7097593 13 13398070804387529238", "7987 15 18338254716026127178", "81228 2 17967817162959726129", "84936 31 17845934129940627906", "9709674 26 18335692853875114068" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 687, 10, -2 }, { 316, 10, -2 }, { 181, 10, -2 }, { 195, 10, -2 }, { 42, 10, -2 }, { 25, 10, -2 }, { 308, 10, -2 }, { 132, 10, -2 }, { 111, 10, -2 }, { 1, 10, -1 }, { 42, 10, -2 }, { 11, 10, -2 }, { 329, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 781704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2142, 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 { 4, 53, 60, 64, 88, 126, 95, 111, 117, 82, 85, 98, 34, 91, 114, 101, 115, 107, 44, 50, 23, 86, 49, 105, 8, 80, 51, 35, 32, 72, 127, 113, 71, 120, 55, 106, 84, 93, 108, 110, 13, 123, 109, 10, 81, 54, 47, 78, 69, 124, 42, 128, 118, 20, 52, 41, 19, 38, 26, 122, 94, 67, 46, 92, 12, 76, 31, 68, 83, 24, 112, 102, 48, 59, 61, 45, 125, 16, 129, 37, 119, 17, 43, 25, 77, 30, 104, 18, 11, 96, 116, 66, 70, 58, 65, 27, 99, 79, 100, 40, 121, 9, 97, 36, 3, 74, 56, 15, 73, 7, 22, 28, 103, 29, 39, 1, 14, 62, 57, 90, 6, 63, 89, 21, 33, 75, 87, 2, 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 { "24", "1 -0.36", "10 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "24 0.36", "3 -0.9", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.28", "40 0.15", "5 0.27", "6 0.27", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "3 6 8 9 hydrophobe", "6 10 11 12 13 15 16 rings", "6 11 12 14 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }