PC-Compounds ::= { { id { id cid 10708957 }, 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, 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, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 44, 12, 19, 51, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 14, 37, 15, 38, 39, 16, 40, 17, 41, 18, 42, 43, 20, 45, 20, 21, 46, 47, 48, 49, 50 }, order { single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 3, top 20, bottom 21, below 46, parity any, type tetrahedral }, planar { left 11, ltop 9, lbottom 36, right 13, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 40, right 16, rtop 17, rbottom 41, parity same, type planar }, planar { left 18, ltop 17, lbottom 45, right 20, rtop 19, rbottom 47, parity same, type planar } }, 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 { { -76363, 10, -4 }, { -69315, 10, -4 }, { 20388, 10, -4 }, { -1963, 10, -3 }, { -6579, 10, -4 }, { -30314, 10, -4 }, { 3875, 10, -4 }, { -43329, 10, -4 }, { 16665, 10, -4 }, { -54114, 10, -4 }, { 27024, 10, -4 }, { -67123, 10, -4 }, { 36836, 10, -4 }, { 38653, 10, -4 }, { 48574, 10, -4 }, { 46791, 10, -4 }, { 34405, 10, -4 }, { 36955, 10, -4 }, { 19969, 10, -4 }, { 30565, 10, -4 }, { 6068, 10, -4 }, { -23596, 10, -4 }, { -1747, 10, -3 }, { -2349, 10, -4 }, { -8811, 10, -4 }, { -26595, 10, -4 }, { -32239, 10, -4 }, { -485, 10, -4 }, { 6322, 10, -4 }, { -4147, 10, -3 }, { -46891, 10, -4 }, { 20639, 10, -4 }, { 14163, 10, -4 }, { -55993, 10, -4 }, { -50783, 10, -4 }, { 26366, 10, -4 }, { 4396, 10, -3 }, { 29092, 10, -4 }, { 42579, 10, -4 }, { 58417, 10, -4 }, { 55258, 10, -4 }, { 31616, 10, -4 }, { 25837, 10, -4 }, { -84953, 10, -4 }, { 44282, 10, -4 }, { 2166, 10, -3 }, { 33028, 10, -4 }, { 3745, 10, -4 }, { 5075, 10, -4 }, { -156, 10, -3 }, { 13482, 10, -4 } }, y { { 9708, 10, -4 }, { -351, 10, -4 }, { 35134, 10, -4 }, { -13305, 10, -4 }, { -15853, 10, -4 }, { -6257, 10, -4 }, { -23492, 10, -4 }, { -4584, 10, -4 }, { -26474, 10, -4 }, { 2154, 10, -4 }, { -33701, 10, -4 }, { 3498, 10, -4 }, { -27522, 10, -4 }, { -12633, 10, -4 }, { -8069, 10, -4 }, { 1104, 10, -4 }, { 909, 10, -3 }, { 23836, 10, -4 }, { 27398, 10, -4 }, { 31713, 10, -4 }, { 28605, 10, -4 }, { -22906, 10, -4 }, { -7301, 10, -4 }, { -6251, 10, -4 }, { -21529, 10, -4 }, { 356, 10, -3 }, { -12083, 10, -4 }, { -32932, 10, -4 }, { -17647, 10, -4 }, { 1351, 10, -4 }, { -14404, 10, -4 }, { -17265, 10, -4 }, { -32817, 10, -4 }, { -3774, 10, -4 }, { 12171, 10, -4 }, { -44538, 10, -4 }, { -33557, 10, -4 }, { -7398, 10, -4 }, { -9939, 10, -4 }, { -1271, 10, -3 }, { 3025, 10, -4 }, { 7217, 10, -4 }, { 5705, 10, -4 }, { 10717, 10, -4 }, { 28344, 10, -4 }, { 1706, 10, -3 }, { 42315, 10, -4 }, { 39028, 10, -4 }, { 22559, 10, -4 }, { 25326, 10, -4 }, { 31759, 10, -4 } }, z { { -7157, 10, -4 }, { 12004, 10, -4 }, { 19051, 10, -4 }, { 2102, 10, -4 }, { -5501, 10, -4 }, { -6286, 10, -4 }, { 2679, 10, -4 }, { 1573, 10, -4 }, { -5224, 10, -4 }, { -6891, 10, -4 }, { 29, 10, -2 }, { 617, 10, -4 }, { 9647, 10, -4 }, { 9899, 10, -4 }, { -396, 10, -4 }, { -1003, 10, -3 }, { -12901, 10, -4 }, { -11485, 10, -4 }, { 7103, 10, -4 }, { -2693, 10, -4 }, { 989, 10, -4 }, { 5635, 10, -4 }, { 11026, 10, -4 }, { -8706, 10, -4 }, { -1462, 10, -3 }, { -9458, 10, -4 }, { -15376, 10, -4 }, { 6189, 10, -4 }, { 11637, 10, -4 }, { 10611, 10, -4 }, { 4933, 10, -4 }, { -9577, 10, -4 }, { -13826, 10, -4 }, { -15913, 10, -4 }, { -9824, 10, -4 }, { 3344, 10, -4 }, { 15214, 10, -4 }, { 9204, 10, -4 }, { 1979, 10, -3 }, { 179, 10, -4 }, { -16613, 10, -4 }, { -23352, 10, -4 }, { -7078, 10, -4 }, { -2528, 10, -4 }, { -18138, 10, -4 }, { 10259, 10, -4 }, { -2752, 10, -4 }, { -1487, 10, -4 }, { -8084, 10, -4 }, { 814, 10, -3 }, { 25009, 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 "00A367DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 113115, 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 { 25428, 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 { "10675989 125 18339926029873051648", "13878862 14 18189876700416469239", "14251764 75 18117848921778123076", "14429380 56 18334563643429623895", "14464042 87 18201442432583998737", "14931854 50 18267887089230953508", "15183329 4 18131358522791795221", "15322687 12 18410294752432551330", "16120349 18 18335416843246628703", "16760501 71 18408045130478969491", "17810953 82 18409164450374101702", "21315764 21 18265341779451836848", "21344244 78 18046606942341383946", "22122407 14 18341344318663370233", "5312510 48 18410577305562221173", "552612 73 18190754213954510811", "57676310 167 17915726778157156728", "58260988 647 14274282629417711970", "60111433 81 17702081755256848072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 1591, 10, -2 }, { 46, 10, -1 }, { 12, 10, -1 }, { 4029, 10, -2 }, { 168, 10, -2 }, { -2, 10, -1 }, { 258, 10, -2 }, { 81, 10, -2 }, { -736, 10, -2 }, { -117, 10, -2 }, { -69, 10, -2 }, { 57, 10, -2 }, { -55, 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 { 77912, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2559, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 2, 47, 36, 200, 120, 59, 219, 154, 135, 124, 109, 13, 165, 118, 31, 168, 7, 114, 63, 91, 35, 159, 185, 163, 220, 209, 42, 225, 204, 128, 92, 54, 14, 174, 215, 95, 73, 187, 62, 18, 89, 76, 166, 141, 202, 26, 194, 169, 155, 182, 226, 41, 101, 32, 125, 83, 164, 57, 170, 221, 181, 11, 12, 132, 87, 67, 138, 142, 179, 151, 157, 29, 172, 84, 50, 93, 136, 177, 130, 111, 160, 224, 53, 60, 144, 102, 113, 186, 64, 199, 30, 133, 129, 152, 140, 178, 72, 183, 197, 79, 19, 205, 143, 21, 75, 127, 195, 214, 23, 37, 212, 85, 134, 97, 139, 4, 110, 190, 122, 131, 68, 44, 9, 137, 148, 45, 56, 161, 5, 15, 88, 201, 33, 150, 105, 70, 6, 74, 184, 188, 149, 192, 162, 156, 175, 112, 46, 100, 25, 147, 126, 3, 228, 167, 55, 49, 71, 196, 104, 66, 206, 223, 213, 108, 16, 115, 119, 43, 78, 86, 117, 28, 216, 193, 103, 208, 8, 17, 116, 80, 52, 40, 211, 58, 65, 10, 27, 218, 227, 146, 20, 61, 38, 173, 153, 81, 51, 94, 203, 217, 82, 145, 39, 171, 90, 98, 107, 222, 99, 121, 96, 77, 189, 34, 158, 207, 22, 198, 180, 69, 106, 48, 24, 176, 191, 210 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.65", "10 0.06", "11 -0.29", "12 0.66", "13 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.42", "2 -0.57", "20 -0.29", "3 -0.68", "36 0.15", "37 0.15", "40 0.15", "41 0.15", "44 0.5", "45 0.15", "47 0.15", "51 0.4", "9 0.14" } }, { 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 { 13, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "3 1 2 12 anion" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }