PC-Compounds ::= { { id { id cid 20853616 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 26, 19, 29, 20, 30, 15, 17, 9, 12, 13, 15, 16, 33, 17, 18, 34, 10, 14, 13, 36, 37, 15, 31, 32, 14, 17, 19, 21, 20, 22, 23, 24, 25, 35, 26, 38, 27, 39, 28, 40, 27, 41, 28, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 73937, 10, -4 }, { -70514, 10, -4 }, { 5427, 10, -3 }, { -25722, 10, -4 }, { 27869, 10, -4 }, { -7855, 10, -4 }, { -44224, 10, -4 }, { 36313, 10, -4 }, { -2339, 10, -4 }, { 10584, 10, -4 }, { -1803, 10, -4 }, { -22117, 10, -4 }, { 1357, 10, -4 }, { 13011, 10, -4 }, { -30608, 10, -4 }, { -55102, 10, -4 }, { 25971, 10, -4 }, { 49973, 10, -4 }, { -68106, 10, -4 }, { 58674, 10, -4 }, { -52863, 10, -4 }, { 5469, 10, -3 }, { -78868, 10, -4 }, { 72092, 10, -4 }, { -63626, 10, -4 }, { 68109, 10, -4 }, { -76627, 10, -4 }, { 76808, 10, -4 }, { -72692, 10, -4 }, { 49407, 10, -4 }, { -23634, 10, -4 }, { -25056, 10, -4 }, { -46591, 10, -4 }, { 33714, 10, -4 }, { -43136, 10, -4 }, { 5188, 10, -4 }, { -11228, 10, -4 }, { 48553, 10, -4 }, { -89025, 10, -4 }, { 7893, 10, -3 }, { -61896, 10, -4 }, { -85006, 10, -4 }, { 87289, 10, -4 }, { -81746, 10, -4 }, { -64092, 10, -4 }, { -74036, 10, -4 }, { 45901, 10, -4 }, { 57427, 10, -4 }, { 41035, 10, -4 } }, y { { 30077, 10, -4 }, { 326, 10, -3 }, { -24916, 10, -4 }, { -1698, 10, -4 }, { 18304, 10, -4 }, { -2146, 10, -4 }, { 576, 10, -4 }, { -3441, 10, -4 }, { -14377, 10, -4 }, { -12763, 10, -4 }, { 20714, 10, -4 }, { -704, 10, -4 }, { 7616, 10, -4 }, { 648, 10, -4 }, { -703, 10, -4 }, { 981, 10, -4 }, { 6018, 10, -4 }, { -1307, 10, -4 }, { 2317, 10, -4 }, { -12095, 10, -4 }, { 33, 10, -4 }, { 11735, 10, -4 }, { 2705, 10, -4 }, { -984, 10, -3 }, { 421, 10, -4 }, { 13988, 10, -4 }, { 1756, 10, -4 }, { 32, 10, -2 }, { -8935, 10, -4 }, { -31422, 10, -4 }, { 8565, 10, -4 }, { -9109, 10, -4 }, { 1359, 10, -4 }, { -13227, 10, -4 }, { -1023, 10, -4 }, { 27885, 10, -4 }, { 24147, 10, -4 }, { 20544, 10, -4 }, { 3752, 10, -4 }, { -18193, 10, -4 }, { -317, 10, -4 }, { 2059, 10, -4 }, { 4806, 10, -4 }, { -13888, 10, -4 }, { -15629, 10, -4 }, { -6566, 10, -4 }, { -41387, 10, -4 }, { -32497, 10, -4 }, { -25877, 10, -4 } }, z { { -6628, 10, -4 }, { 14406, 10, -4 }, { -381, 10, -4 }, { -9449, 10, -4 }, { 3294, 10, -4 }, { 11557, 10, -4 }, { 4906, 10, -4 }, { 2915, 10, -4 }, { 11021, 10, -4 }, { 8398, 10, -4 }, { 9355, 10, -4 }, { 14335, 10, -4 }, { 9308, 10, -4 }, { 7319, 10, -4 }, { 1759, 10, -4 }, { -3847, 10, -4 }, { 4537, 10, -4 }, { -215, 10, -4 }, { 1023, 10, -4 }, { -1797, 10, -4 }, { -17583, 10, -4 }, { -1708, 10, -4 }, { -7844, 10, -4 }, { -4874, 10, -4 }, { -26447, 10, -4 }, { -4784, 10, -4 }, { -21579, 10, -4 }, { -6367, 10, -4 }, { 21467, 10, -4 }, { -121, 10, -2 }, { 19947, 10, -4 }, { 20726, 10, -4 }, { 14774, 10, -4 }, { 399, 10, -3 }, { -22164, 10, -4 }, { 7687, 10, -4 }, { 10892, 10, -4 }, { -549, 10, -4 }, { -4126, 10, -4 }, { -6113, 10, -4 }, { -37145, 10, -4 }, { -28482, 10, -4 }, { -8762, 10, -4 }, { 17817, 10, -4 }, { 2045, 10, -3 }, { 32056, 10, -4 }, { -9277, 10, -4 }, { -19472, 10, -4 }, { -16454, 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 "013E337000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 978148, 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 { 55822, 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 { "10 15 14634865315805055645", "10299344 5 17560801026341099893", "10369192 42 17022895753726884367", "10533779 47 10879722025919981949", "10835480 77 18262522602158834760", "11135609 127 18263644130042528692", "11135926 11 18412545397233012427", "11456790 92 8214150638338017254", "11719270 70 13830132801715376508", "12082328 90 18410859846223610225", "12838862 33 18411412948228471960", "13533116 47 18202565047627044658", "14068700 675 16630524046859698201", "14251764 18 17489870440411803589", "14294032 229 16271106816748548097", "14344974 204 13325704419703493205", "150020 25 17822008692548427903", "15119646 104 17775005652450221998", "15183329 4 18202559579558618439", "15198563 99 18187645735089295428", "1577012 14 17703792513754908203", "19841028 212 15195021396836157196", "20157964 124 18409733959212199342", "20554085 129 16153421762333135344", "21150785 3 17989487433457726760", "21792961 116 18113898230280302898", "22224240 67 8502653714215640113", "23522609 53 17559420044137804072", "23559900 14 18268710679158843744", "23576562 1 18042399313404963605", "3004659 81 16415477181310230000", "3534868 343 18200606813313276068", "3633792 109 18407761421966245256", "3711267 37 15574998313233698445", "5219985 9 17632858620289916305", "5758199 1 12829206659356217017", "59682541 35 12607396698691686598", "59682541 52 18411696574282184414", "6081469 158 17822294549236000854", "9689198 14 17240480312374155197" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56589, 10, -2 }, { 2842, 10, -2 }, { 206, 10, -2 }, { 176, 10, -2 }, { 1115, 10, -2 }, { 32, 10, -2 }, { -51, 10, -2 }, { -305, 10, -2 }, { -1004, 10, -2 }, { -652, 10, -2 }, { -39, 10, -2 }, { 481, 10, -2 }, { 19, 10, -2 }, { 114, 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 { 1204119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3147, 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 { 2, 117, 94, 47, 75, 30, 67, 122, 105, 37, 44, 90, 99, 113, 106, 108, 33, 110, 81, 15, 127, 1, 120, 79, 53, 45, 96, 103, 83, 32, 16, 77, 71, 131, 100, 78, 49, 95, 86, 29, 50, 41, 82, 8, 114, 64, 28, 65, 63, 98, 12, 20, 129, 133, 36, 72, 57, 60, 43, 40, 135, 51, 116, 92, 87, 134, 80, 7, 23, 10, 89, 125, 102, 91, 85, 111, 126, 52, 104, 136, 25, 55, 39, 35, 74, 56, 58, 73, 66, 119, 27, 132, 76, 62, 6, 48, 4, 101, 9, 34, 130, 97, 42, 69, 70, 109, 88, 61, 59, 124, 13, 5, 38, 14, 137, 107, 118, 68, 84, 46, 54, 19, 31, 3, 93, 112, 115, 18, 17, 123, 21, 121, 26, 128, 11, 22, 24 } } } } }, 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 -0.18", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.12", "17 0.72", "18 0.12", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "33 0.37", "34 0.37", "35 0.15", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 { 9, 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 { "11", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 16 19 21 23 25 27 rings", "6 18 20 22 24 26 28 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }