PC-Compounds ::= { { id { id cid 60079145 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 14, 11, 40, 12, 41, 16, 43, 13, 17, 18, 18, 19, 17, 22, 20, 21, 44, 20, 22, 26, 27, 51, 12, 13, 15, 14, 32, 33, 16, 34, 35, 36, 37, 38, 39, 19, 42, 20, 23, 45, 46, 47, 24, 48, 49, 25, 27, 26, 28, 29, 50, 30, 52, 31, 53, 31, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 11, below 33, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 34, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -41532, 10, -4 }, { -33704, 10, -4 }, { -58568, 10, -4 }, { -62613, 10, -4 }, { -19221, 10, -4 }, { 752, 10, -4 }, { -15971, 10, -4 }, { 22531, 10, -4 }, { 6424, 10, -4 }, { 61076, 10, -4 }, { -35211, 10, -4 }, { -4961, 10, -3 }, { -3345, 10, -3 }, { -50125, 10, -4 }, { -25561, 10, -4 }, { -63864, 10, -4 }, { -12004, 10, -4 }, { -11136, 10, -4 }, { 347, 10, -4 }, { 9748, 10, -4 }, { 3259, 10, -3 }, { -6045, 10, -4 }, { 40074, 10, -4 }, { 4667, 10, -3 }, { 41855, 10, -4 }, { 51076, 10, -4 }, { 58501, 10, -4 }, { 30502, 10, -4 }, { 49504, 10, -4 }, { 28798, 10, -4 }, { 38166, 10, -4 }, { -52218, 10, -4 }, { -37304, 10, -4 }, { -4561, 10, -3 }, { -15254, 10, -4 }, { -28016, 10, -4 }, { -25814, 10, -4 }, { -70702, 10, -4 }, { -68128, 10, -4 }, { -24704, 10, -4 }, { -57095, 10, -4 }, { -14433, 10, -4 }, { -7153, 10, -3 }, { 2468, 10, -3 }, { 28329, 10, -4 }, { 39679, 10, -4 }, { -8359, 10, -4 }, { 33285, 10, -4 }, { 47793, 10, -4 }, { 6532, 10, -3 }, { 69146, 10, -4 }, { 23095, 10, -4 }, { 56792, 10, -4 }, { 20056, 10, -4 }, { 36643, 10, -4 } }, y { { 6218, 10, -4 }, { -28665, 10, -4 }, { -18534, 10, -4 }, { 20747, 10, -4 }, { 317, 10, -4 }, { 2063, 10, -4 }, { 15261, 10, -4 }, { 19868, 10, -4 }, { 24959, 10, -4 }, { -582, 10, -3 }, { -16596, 10, -4 }, { -14666, 10, -4 }, { -4216, 10, -4 }, { 434, 10, -4 }, { -17316, 10, -4 }, { 6825, 10, -4 }, { 8988, 10, -4 }, { -3568, 10, -4 }, { 9936, 10, -4 }, { 18301, 10, -4 }, { 28342, 10, -4 }, { 23053, 10, -4 }, { 21167, 10, -4 }, { 8367, 10, -4 }, { -4855, 10, -4 }, { -13563, 10, -4 }, { 7445, 10, -4 }, { -10265, 10, -4 }, { -27467, 10, -4 }, { -24155, 10, -4 }, { -32604, 10, -4 }, { -20418, 10, -4 }, { -602, 10, -3 }, { 3065, 10, -4 }, { -18933, 10, -4 }, { -25931, 10, -4 }, { -8383, 10, -4 }, { 2557, 10, -4 }, { 5646, 10, -4 }, { -28815, 10, -4 }, { -12862, 10, -4 }, { -10496, 10, -4 }, { 24575, 10, -4 }, { 14551, 10, -4 }, { 37762, 10, -4 }, { 31064, 10, -4 }, { 28535, 10, -4 }, { 19053, 10, -4 }, { 27878, 10, -4 }, { 15025, 10, -4 }, { -9417, 10, -4 }, { -3845, 10, -4 }, { -34054, 10, -4 }, { -28382, 10, -4 }, { -43363, 10, -4 } }, z { { -2676, 10, -4 }, { -6928, 10, -4 }, { -5245, 10, -4 }, { 8778, 10, -4 }, { -10918, 10, -4 }, { -20666, 10, -4 }, { 7953, 10, -4 }, { -9126, 10, -4 }, { 7822, 10, -4 }, { -5894, 10, -4 }, { 429, 10, -4 }, { 5164, 10, -4 }, { -8561, 10, -4 }, { 7367, 10, -4 }, { 12322, 10, -4 }, { 639, 10, -3 }, { -3221, 10, -4 }, { -21269, 10, -4 }, { -9434, 10, -4 }, { -3498, 10, -4 }, { -3439, 10, -4 }, { 12772, 10, -4 }, { 7785, 10, -4 }, { 3266, 10, -4 }, { 539, 10, -3 }, { -455, 10, -4 }, { -3696, 10, -4 }, { 11743, 10, -4 }, { -263, 10, -4 }, { 12012, 10, -4 }, { 6095, 10, -4 }, { 14092, 10, -4 }, { -18681, 10, -4 }, { 17009, 10, -4 }, { 8973, 10, -4 }, { 18648, 10, -4 }, { 18612, 10, -4 }, { 1379, 10, -3 }, { -362, 10, -3 }, { -10606, 10, -4 }, { -1299, 10, -3 }, { -28889, 10, -4 }, { 8148, 10, -4 }, { -17487, 10, -4 }, { 211, 10, -4 }, { -11354, 10, -4 }, { 21842, 10, -4 }, { 16133, 10, -4 }, { 11763, 10, -4 }, { -7291, 10, -4 }, { -108, 10, -2 }, { 16421, 10, -4 }, { -4867, 10, -4 }, { 16895, 10, -4 }, { 642, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0394BC2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760483, 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 { 97141, 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 18268713805762997685", "11135609 12 18117543060578499018", "11135609 187 18117005579707737884", "11756154 67 17906740198475432814", "12107183 9 18340492154065183009", "12128747 34 18407755928850578341", "12422481 6 17560806480976284061", "12467345 10 18410294700687423417", "12596602 18 17702948170218217090", "12778500 126 18272094868052586264", "12788726 201 18060143089539675368", "13150687 139 17459773587089774692", "13402501 40 18040152950814549050", "13533116 47 18411420613716642032", "1361 2 18336261335921168298", "13617811 41 15719663334348801079", "14341114 176 18412827958682889902", "14904385 45 18115872888782289594", "15001296 14 18336824290179437338", "15183329 4 18334008402625863649", "15264996 163 16886377945980194346", "15361156 5 17895202146205814271", "15537594 2 18272646879267331350", "15799311 1 18115324361164698765", "15927050 60 17836929276244387412", "16067690 210 16630260176479466418", "1813 80 16588019134631604133", "20554085 129 15626230087541930679", "20775530 9 18118388567613724058", "21033648 29 14764362534853394371", "21033650 10 15575834981405270900", "21703447 108 16982070006350265635", "23559900 14 18261950855342277345", "2838139 119 10879997943177245299", "3117164 225 18413671301260326625", "345986 75 18131062702270382008", "3633792 109 18115008798151255807", "3737641 26 18335698309069395734", "404807 14 17762907567307502923", "4073 2 18189340228393114896", "46194498 28 17312822719053487852", "463206 1 18192992836333654226", "6086070 43 17274526707736414345", "7226269 152 18130228151908361441", "7237137 82 11963683243733326729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5846, 10, -1 }, { 1527, 10, -2 }, { 346, 10, -2 }, { 137, 10, -2 }, { 628, 10, -2 }, { 78, 10, -2 }, { -38, 10, -2 }, { 422, 10, -2 }, { 209, 10, -2 }, { -247, 10, -2 }, { 72, 10, -2 }, { 44, 10, -2 }, { -5, 10, -2 }, { -106, 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 { 1288548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 312, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 102, 97, 47, 9, 12, 44, 69, 61, 7, 115, 56, 71, 31, 107, 60, 110, 32, 62, 10, 66, 96, 6, 101, 98, 54, 41, 99, 30, 36, 17, 105, 29, 5, 35, 77, 8, 67, 26, 80, 78, 64, 24, 75, 68, 72, 63, 4, 13, 19, 73, 22, 49, 81, 83, 88, 39, 95, 50, 89, 21, 18, 91, 55, 37, 87, 103, 92, 25, 112, 111, 51, 58, 104, 20, 34, 52, 3, 59, 45, 27, 65, 86, 93, 109, 82, 15, 57, 114, 23, 79, 116, 46, 90, 28, 43, 113, 48, 16, 106, 42, 94, 14, 70, 108, 100, 76, 85, 33, 2, 40, 38, 74, 53, 84, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.56", "10 0.03", "11 0.28", "12 0.28", "13 0.54", "14 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.37", "22 0.47", "23 0.18", "24 -0.18", "26 -0.15", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "4 -0.68", "40 0.4", "41 0.4", "42 0.15", "43 0.4", "44 0.4", "47 0.15", "5 0.05", "50 0.15", "51 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "9 -0.62" } }, { 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 { 7, 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 18 cation", "3 5 7 17 cation", "3 7 9 22 cation", "5 1 11 12 13 14 rings", "5 10 24 25 26 27 rings", "5 5 6 17 18 19 rings", "6 25 26 28 29 30 31 rings", "6 7 9 17 19 20 22 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }