PC-Compounds ::= { { id { id cid 2859888 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 33, 14, 19, 20, 19, 8, 12, 28, 7, 8, 9, 22, 10, 11, 23, 14, 24, 13, 25, 26, 12, 15, 13, 27, 16, 29, 17, 30, 18, 31, 18, 19, 32, 21, 34, 35, 36, 37, 38 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 11, below 23, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 6, bottom 14, below 24, 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 }, conformers { { x { { -51384, 10, -4 }, { -46886, 10, -4 }, { 39898, 10, -4 }, { 43341, 10, -4 }, { -20607, 10, -4 }, { -244, 10, -2 }, { -932, 10, -3 }, { -2893, 10, -3 }, { -26594, 10, -4 }, { -813, 10, -4 }, { -6327, 10, -4 }, { -6773, 10, -4 }, { -15722, 10, -4 }, { -43135, 10, -4 }, { 13193, 10, -4 }, { 1496, 10, -4 }, { 21233, 10, -4 }, { 15388, 10, -4 }, { 35709, 10, -4 }, { 54004, 10, -4 }, { 56629, 10, -4 }, { -29999, 10, -4 }, { -794, 10, -3 }, { -28323, 10, -4 }, { -2549, 10, -3 }, { -36471, 10, -4 }, { 2513, 10, -4 }, { -24301, 10, -4 }, { -15391, 10, -4 }, { 17642, 10, -4 }, { -2887, 10, -4 }, { 2148, 10, -3 }, { -60763, 10, -4 }, { 5902, 10, -3 }, { 57769, 10, -4 }, { 67339, 10, -4 }, { 51506, 10, -4 }, { 52743, 10, -4 } }, y { { 1797, 10, -4 }, { -13117, 10, -4 }, { 4508, 10, -4 }, { -18062, 10, -4 }, { -13056, 10, -4 }, { 10297, 10, -4 }, { 12094, 10, -4 }, { -4221, 10, -4 }, { 16861, 10, -4 }, { 259, 10, -4 }, { 24527, 10, -4 }, { -11609, 10, -4 }, { 2707, 10, -3 }, { -5867, 10, -4 }, { 1083, 10, -4 }, { -22072, 10, -4 }, { -9511, 10, -4 }, { -2105, 10, -3 }, { -8456, 10, -4 }, { 685, 10, -3 }, { 21674, 10, -4 }, { 1634, 10, -3 }, { 13857, 10, -4 }, { -7455, 10, -4 }, { 9881, 10, -4 }, { 2154, 10, -3 }, { 3059, 10, -3 }, { -22054, 10, -4 }, { 3533, 10, -3 }, { 10142, 10, -4 }, { -31224, 10, -4 }, { -29379, 10, -4 }, { 86, 10, -3 }, { 1307, 10, -4 }, { 3427, 10, -4 }, { 23826, 10, -4 }, { 27353, 10, -4 }, { 2527, 10, -3 } }, z { { -9098, 10, -4 }, { 7542, 10, -4 }, { 176, 10, -4 }, { -2764, 10, -4 }, { 1979, 10, -4 }, { -4668, 10, -4 }, { -7679, 10, -4 }, { -592, 10, -3 }, { 9108, 10, -4 }, { -3477, 10, -4 }, { 262, 10, -4 }, { 1256, 10, -4 }, { 9426, 10, -4 }, { -1551, 10, -4 }, { -4369, 10, -4 }, { 5647, 10, -4 }, { -197, 10, -4 }, { 4897, 10, -4 }, { -1078, 10, -4 }, { -539, 10, -4 }, { 1049, 10, -4 }, { -11988, 10, -4 }, { -18414, 10, -4 }, { -16396, 10, -4 }, { 1747, 10, -3 }, { 967, 10, -3 }, { -1149, 10, -4 }, { 4844, 10, -4 }, { 16378, 10, -4 }, { -8433, 10, -4 }, { 9572, 10, -4 }, { 831, 10, -3 }, { -6381, 10, -4 }, { 747, 10, -3 }, { -10241, 10, -4 }, { 546, 10, -4 }, { -6787, 10, -4 }, { 10634, 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 "002BA37000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 584203, 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 { 45955, 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 { "10498660 4 18335979753654216396", "10670039 82 18335436651525632644", "10906281 52 18129104433997632389", "1100329 8 18193840576687946441", "11112241 14 17056096769299101056", "11578080 2 17750781152174650613", "12390115 104 18200049364616712672", "12403260 363 18338790101422703402", "12596602 18 17385999620275992080", "12916754 54 18267022765363670150", "13027679 85 18411979195994206805", "13140716 1 18048323528445699939", "13533116 47 17168130205947902122", "13583140 156 13841135644913179806", "14787075 74 18338230578314795718", "14790565 3 18411986844930372249", "15196674 1 18410010996786040764", "15927050 60 17405991142123531284", "16945 1 17544755630098428431", "18769570 83 15357967920450175621", "200 152 18410569570516005751", "20510252 161 18412545379472212450", "21029758 11 18412821400362884789", "21267235 1 18337117773689950734", "21501502 16 18122341268359062499", "21623110 236 18410300224047397728", "21652331 79 18412543223815497420", "23352939 185 17988926690637532801", "23402539 116 18342168990458886351", "23557571 272 18131079216456460548", "23559900 14 18410570730183679148", "312423 11 18265057938143148958", "34934 24 18410285913659290743", "350125 39 18336827481851931746", "3545911 37 18335702767514013292", "392239 28 18337960094143617336", "474 4 17967538999740157508", "474229 33 18408602582615535726", "5104073 3 18336547110349215282", "5486654 2 18410013277339887062", "7097593 13 17250608772850415803", "9709674 26 18268998583337826606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40371, 10, -2 }, { 1025, 10, -2 }, { 272, 10, -2 }, { 84, 10, -2 }, { 801, 10, -2 }, { 86, 10, -2 }, { 4, 10, -2 }, { 161, 10, -2 }, { -55, 10, -2 }, { 62, 10, -2 }, { 69, 10, -2 }, { -49, 10, -2 }, { 14, 10, -2 }, { -9, 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 { 876016, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2199, 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 { 1, 2, 9, 24, 16, 13, 20, 7, 25, 23, 4, 17, 3, 21, 10, 5, 26, 22, 12, 15, 28, 11, 8, 6, 18, 27, 19, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 -0.14", "11 -0.29", "12 0.1", "13 -0.29", "14 0.66", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 0.63", "2 -0.57", "20 0.28", "27 0.15", "28 0.4", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.5", "4 -0.57", "5 -0.87", "7 0.28", "8 0.43", "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 { 46, 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 4 acceptor", "1 5 cation", "1 5 donor", "3 1 2 14 anion", "5 6 7 9 11 13 rings", "6 10 12 15 16 17 18 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }