PC-Compounds ::= { { id { id cid 52809524 }, 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 { cl, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 12, 13, 9, 11, 13, 12, 14, 36, 16, 20, 47, 8, 9, 12, 27, 10, 28, 29, 30, 31, 11, 32, 33, 34, 35, 16, 15, 37, 38, 17, 39, 40, 41, 42, 18, 43, 44, 19, 45, 46, 21, 48, 49, 22, 23, 50, 51, 52, 24, 25, 53, 26, 54, 26, 55, 56 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 44536, 10, -4 }, { -20937, 10, -4 }, { 1805, 10, -4 }, { -15334, 10, -4 }, { -3887, 10, -3 }, { 19719, 10, -4 }, { -33249, 10, -4 }, { -43581, 10, -4 }, { -20374, 10, -4 }, { -37527, 10, -4 }, { -25034, 10, -4 }, { -30235, 10, -4 }, { -2311, 10, -4 }, { -37957, 10, -4 }, { -28932, 10, -4 }, { 7092, 10, -4 }, { -14502, 10, -4 }, { -5601, 10, -4 }, { 9013, 10, -4 }, { 31121, 10, -4 }, { 18036, 10, -4 }, { 43144, 10, -4 }, { 30351, 10, -4 }, { 54396, 10, -4 }, { 41604, 10, -4 }, { 53627, 10, -4 }, { -37539, 10, -4 }, { -477, 10, -2 }, { -52003, 10, -4 }, { -12866, 10, -4 }, { -22368, 10, -4 }, { -35001, 10, -4 }, { -44939, 10, -4 }, { -20666, 10, -4 }, { -27548, 10, -4 }, { -46249, 10, -4 }, { -48116, 10, -4 }, { -34316, 10, -4 }, { -29075, 10, -4 }, { -32955, 10, -4 }, { 8014, 10, -4 }, { 3113, 10, -4 }, { -10497, 10, -4 }, { -14106, 10, -4 }, { -6044, 10, -4 }, { -9545, 10, -4 }, { 20619, 10, -4 }, { 9573, 10, -4 }, { 12876, 10, -4 }, { 28324, 10, -4 }, { 14697, 10, -4 }, { 18043, 10, -4 }, { 2121, 10, -3 }, { 63841, 10, -4 }, { 41002, 10, -4 }, { 62385, 10, -4 } }, y { { -25502, 10, -4 }, { 597, 10, -4 }, { -33506, 10, -4 }, { -23737, 10, -4 }, { 13351, 10, -4 }, { -16177, 10, -4 }, { -6944, 10, -4 }, { -17311, 10, -4 }, { -13398, 10, -4 }, { -27974, 10, -4 }, { -34116, 10, -4 }, { 2532, 10, -4 }, { -2448, 10, -3 }, { 24023, 10, -4 }, { 35412, 10, -4 }, { -13396, 10, -4 }, { 30856, 10, -4 }, { 42631, 10, -4 }, { 38692, 10, -4 }, { -8361, 10, -4 }, { 50471, 10, -4 }, { -11622, 10, -4 }, { 2923, 10, -4 }, { -3598, 10, -4 }, { 10947, 10, -4 }, { 7688, 10, -4 }, { -1134, 10, -4 }, { -22262, 10, -4 }, { -12504, 10, -4 }, { -572, 10, -3 }, { -18434, 10, -4 }, { -23492, 10, -4 }, { -35807, 10, -4 }, { -41368, 10, -4 }, { -39504, 10, -4 }, { 13988, 10, -4 }, { 27771, 10, -4 }, { 19922, 10, -4 }, { 43337, 10, -4 }, { 39718, 10, -4 }, { -13442, 10, -4 }, { -3838, 10, -4 }, { 26211, 10, -4 }, { 23422, 10, -4 }, { 50325, 10, -4 }, { 47197, 10, -4 }, { -24249, 10, -4 }, { 3136, 10, -3 }, { 33748, 10, -4 }, { 47062, 10, -4 }, { 55466, 10, -4 }, { 5781, 10, -3 }, { 5871, 10, -4 }, { -5997, 10, -4 }, { 19745, 10, -4 }, { 1394, 10, -3 } }, z { { -16122, 10, -4 }, { -9363, 10, -4 }, { -6556, 10, -4 }, { 5725, 10, -4 }, { -177, 10, -3 }, { -1349, 10, -4 }, { 9676, 10, -4 }, { 5171, 10, -4 }, { 14875, 10, -4 }, { -3972, 10, -4 }, { 2229, 10, -4 }, { -1576, 10, -4 }, { 78, 10, -3 }, { -11471, 10, -4 }, { -6828, 10, -4 }, { 4792, 10, -4 }, { -441, 10, -3 }, { -352, 10, -4 }, { 1902, 10, -4 }, { 342, 10, -4 }, { 5243, 10, -4 }, { -5933, 10, -4 }, { 8504, 10, -4 }, { -4046, 10, -4 }, { 10392, 10, -4 }, { 4117, 10, -4 }, { 17951, 10, -4 }, { 14059, 10, -4 }, { 54, 10, -4 }, { 16872, 10, -4 }, { 24416, 10, -4 }, { -13657, 10, -4 }, { -5911, 10, -4 }, { -4709, 10, -4 }, { 11441, 10, -4 }, { 5181, 10, -4 }, { -13096, 10, -4 }, { -20957, 10, -4 }, { -14404, 10, -4 }, { 2426, 10, -4 }, { 15706, 10, -4 }, { 1252, 10, -4 }, { -13496, 10, -4 }, { 3618, 10, -4 }, { -8162, 10, -4 }, { 8811, 10, -4 }, { -7433, 10, -4 }, { 10036, 10, -4 }, { -7092, 10, -4 }, { 6773, 10, -4 }, { 14391, 10, -4 }, { -2877, 10, -4 }, { 13573, 10, -4 }, { -8865, 10, -4 }, { 16734, 10, -4 }, { 5583, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0325CF3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 487037, 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 { 4567, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10429389 16 17769392530433177302", "10498660 4 18336824195500116082", "10670039 82 18261125071144892342", "11059048 146 17691695489231786400", "12107183 9 17755284696484579890", "12645989 146 18342176713053132422", "13402501 40 18411134706085930913", "14251757 5 18335146345405077300", "14647877 51 18267300018346038976", "14725015 67 18261097621729439017", "15721738 15 17036946163130577700", "15961568 22 18120374513125142684", "17818456 19 17901086552524214938", "19930381 70 17688586482717628081", "21033648 144 18272655632189679854", "21033650 10 18043274404354719750", "21344244 246 17546995786747054255", "23536364 44 17482007639963284070", "325973 47 18411138009316890116", "437795 96 18123739010132286976", "508706 21 18409722980379180343", "6433294 58 18265615579359237076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51026, 10, -2 }, { 1058, 10, -2 }, { 648, 10, -2 }, { 111, 10, -2 }, { 899, 10, -2 }, { 75, 10, -1 }, { -5, 10, -2 }, { -297, 10, -2 }, { -102, 10, -2 }, { -269, 10, -2 }, { -58, 10, -2 }, { 2, 10, -1 }, { -22, 10, -2 }, { 267, 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 { 1025404, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2978, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 135, 103, 122, 85, 66, 19, 115, 154, 144, 64, 8, 182, 21, 142, 62, 205, 65, 156, 118, 76, 177, 170, 163, 71, 199, 87, 128, 157, 132, 112, 126, 77, 105, 58, 206, 72, 204, 165, 5, 124, 32, 113, 47, 84, 49, 141, 183, 159, 16, 213, 120, 10, 121, 24, 110, 80, 108, 196, 114, 168, 140, 75, 104, 90, 96, 59, 27, 179, 74, 202, 210, 6, 79, 145, 134, 169, 98, 209, 164, 82, 211, 147, 34, 208, 137, 138, 28, 198, 133, 107, 42, 123, 68, 192, 100, 207, 178, 203, 214, 57, 45, 201, 171, 119, 26, 15, 162, 61, 174, 188, 53, 69, 12, 195, 36, 189, 191, 25, 93, 131, 173, 11, 125, 78, 99, 22, 143, 40, 160, 111, 38, 200, 106, 175, 148, 109, 212, 146, 29, 37, 186, 129, 54, 41, 73, 117, 176, 130, 9, 33, 60, 190, 86, 136, 153, 63, 7, 14, 155, 172, 51, 139, 3, 48, 39, 193, 97, 101, 161, 52, 20, 185, 184, 88, 116, 31, 89, 35, 166, 4, 127, 44, 56, 30, 55, 180, 151, 23, 46, 187, 152, 194, 158, 94, 81, 181, 2, 149, 50, 95, 13, 102, 83, 167, 197, 43, 92, 91, 70, 67, 18, 150, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "11 0.3", "12 0.57", "13 0.57", "14 0.3", "16 0.43", "2 -0.57", "20 0.1", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "36 0.37", "4 -0.66", "47 0.4", "5 -0.73", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.87", "7 0.06", "9 0.3" } }, { 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 { 122, 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 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "4 15 17 18 19 hydrophobe", "6 20 22 23 24 25 26 rings", "6 4 7 8 9 10 11 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 2 } } }