PC-Compounds ::= { { id { id cid 53058292 }, 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 }, element { o, 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, c, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 21, 26, 17, 7, 9, 11, 8, 14, 16, 17, 38, 8, 12, 13, 18, 28, 29, 13, 15, 17, 14, 15, 30, 31, 20, 32, 19, 33, 34, 35, 36, 37, 21, 22, 39, 40, 41, 23, 24, 42, 25, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 50 }, conformers { { x { { -587, 10, -2 }, { 37885, 10, -4 }, { 15285, 10, -4 }, { -43784, 10, -4 }, { -23956, 10, -4 }, { 18536, 10, -4 }, { -30222, 10, -4 }, { -20644, 10, -4 }, { -53974, 10, -4 }, { -3252, 10, -4 }, { -47428, 10, -4 }, { -26146, 10, -4 }, { -7201, 10, -4 }, { -36264, 10, -4 }, { -12731, 10, -4 }, { 32505, 10, -4 }, { 10724, 10, -4 }, { -57643, 10, -4 }, { 41468, 10, -4 }, { -39919, 10, -4 }, { 43744, 10, -4 }, { 47552, 10, -4 }, { 52102, 10, -4 }, { 55912, 10, -4 }, { 58187, 10, -4 }, { 29298, 10, -4 }, { 18667, 10, -4 }, { -50644, 10, -4 }, { -63002, 10, -4 }, { -33061, 10, -4 }, { 11, 10, -4 }, { -9913, 10, -4 }, { 34698, 10, -4 }, { 34177, 10, -4 }, { -6157, 10, -3 }, { -49226, 10, -4 }, { -65437, 10, -4 }, { 14297, 10, -4 }, { -31029, 10, -4 }, { -47082, 10, -4 }, { -44373, 10, -4 }, { 45869, 10, -4 }, { 54041, 10, -4 }, { 6065, 10, -3 }, { 6471, 10, -3 }, { 35226, 10, -4 }, { 24439, 10, -4 }, { 11809, 10, -4 }, { 12908, 10, -4 }, { 2327, 10, -3 } }, y { { -1433, 10, -3 }, { -17633, 10, -4 }, { 28192, 10, -4 }, { 3547, 10, -4 }, { -16393, 10, -4 }, { 8018, 10, -4 }, { 7319, 10, -4 }, { -2805, 10, -4 }, { 13856, 10, -4 }, { 13958, 10, -4 }, { -9861, 10, -4 }, { 20743, 10, -4 }, { 613, 10, -4 }, { -19837, 10, -4 }, { 2402, 10, -3 }, { 10031, 10, -4 }, { 17346, 10, -4 }, { 20084, 10, -4 }, { 5272, 10, -4 }, { -34408, 10, -4 }, { -8347, 10, -4 }, { 14642, 10, -4 }, { -12597, 10, -4 }, { 1039, 10, -3 }, { -3229, 10, -4 }, { -2715, 10, -3 }, { -31441, 10, -4 }, { 21364, 10, -4 }, { 9375, 10, -4 }, { 29014, 10, -4 }, { -7484, 10, -4 }, { 34509, 10, -4 }, { 4624, 10, -4 }, { 20663, 10, -4 }, { 12485, 10, -4 }, { 24906, 10, -4 }, { 2764, 10, -3 }, { -42, 10, -3 }, { -40633, 10, -4 }, { -36705, 10, -4 }, { -367, 10, -2 }, { 25286, 10, -4 }, { -23167, 10, -4 }, { 17684, 10, -4 }, { -6537, 10, -4 }, { -35822, 10, -4 }, { -2283, 10, -3 }, { -38657, 10, -4 }, { -22863, 10, -4 }, { -3603, 10, -3 } }, z { { -6125, 10, -4 }, { 961, 10, -3 }, { 509, 10, -4 }, { -3819, 10, -4 }, { -786, 10, -4 }, { 11468, 10, -4 }, { -1737, 10, -4 }, { -271, 10, -4 }, { -5377, 10, -4 }, { 2403, 10, -4 }, { -4383, 10, -4 }, { -1108, 10, -4 }, { 1795, 10, -4 }, { -2678, 10, -4 }, { 952, 10, -4 }, { 14579, 10, -4 }, { 4546, 10, -4 }, { 7934, 10, -4 }, { 3514, 10, -4 }, { -3243, 10, -4 }, { 1541, 10, -4 }, { -4839, 10, -4 }, { -8785, 10, -4 }, { -15165, 10, -4 }, { -17138, 10, -4 }, { 3359, 10, -4 }, { 13245, 10, -4 }, { -12626, 10, -4 }, { -9692, 10, -4 }, { -2329, 10, -4 }, { 2516, 10, -4 }, { 1395, 10, -4 }, { 23856, 10, -4 }, { 16671, 10, -4 }, { 14783, 10, -4 }, { 12961, 10, -4 }, { 6513, 10, -4 }, { 15152, 10, -4 }, { -1881, 10, -4 }, { 4692, 10, -4 }, { -12962, 10, -4 }, { -3439, 10, -4 }, { -10394, 10, -4 }, { -21669, 10, -4 }, { -25167, 10, -4 }, { 256, 10, -4 }, { -548, 10, -3 }, { 8715, 10, -4 }, { 16822, 10, -4 }, { 22059, 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 "03299AF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 77122, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40627, 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 { "10906281 52 18129109927028338047", "11186622 123 18409721885252502618", "11578080 2 17387679523492583855", "117089 54 17758967309082635451", "11796584 16 18201443570966752900", "12788726 201 17845093956928282553", "1361 2 18041849523094726084", "13617811 41 18187357774785125077", "13782708 43 17059767940514652007", "14528608 73 18334014999584821646", "14617045 38 18409735023446126082", "14790565 3 18051132484961651449", "14931854 50 18408047295268970942", "15183329 4 18410854335274375061", "15250474 111 18335974285992277466", "15510800 12 17345487981533809710", "15537594 2 18336836311655742210", "15799311 1 18341063920932224537", "16993438 75 17751375082107363146", "17909252 39 18059860520201196874", "1813 80 17603859018476941317", "19319366 153 17968938582794121578", "21054139 6 18334576846259168370", "21859007 373 12390974275698714219", "2215653 11 18130782352396046789", "22393880 68 18412544314842737678", "23522609 53 18195838243303688601", "23559900 14 18342731948765138065", "239999 70 18131069359997360196", "2871803 45 18411138048171393154", "3004659 81 18334574612633321506", "335352 9 18412824673560903637", "4073 2 18340203102191331208", "44062 13 18343018917336732111", "463206 1 18408885144007911058", "5104073 3 18272363191923683721", "59755656 215 18410287030329565319", "6823239 73 18201431493872040746", "960060 61 18334579040618191580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 1513, 10, -2 }, { 353, 10, -2 }, { 115, 10, -2 }, { 25, 10, -2 }, { 204, 10, -2 }, { -3, 10, -2 }, { 12, 10, -1 }, { -479, 10, -2 }, { 175, 10, -2 }, { 52, 10, -2 }, { -155, 10, -2 }, { 9, 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 { 1118335, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2889, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 57, 138, 45, 86, 126, 100, 155, 99, 143, 164, 108, 139, 77, 111, 167, 147, 142, 159, 101, 135, 160, 54, 166, 48, 16, 122, 150, 133, 94, 62, 31, 113, 124, 154, 81, 35, 92, 5, 43, 116, 120, 59, 174, 156, 145, 28, 33, 153, 88, 67, 53, 169, 49, 130, 129, 80, 84, 151, 24, 78, 158, 27, 15, 73, 128, 144, 40, 127, 38, 37, 69, 96, 137, 125, 97, 110, 56, 23, 30, 12, 52, 140, 114, 170, 82, 106, 90, 83, 63, 141, 115, 19, 105, 70, 60, 42, 10, 8, 41, 71, 168, 14, 134, 64, 107, 65, 93, 47, 148, 20, 34, 87, 95, 72, 51, 66, 104, 44, 85, 11, 157, 17, 109, 161, 76, 118, 119, 32, 25, 9, 3, 74, 131, 98, 75, 13, 149, 7, 46, 123, 162, 18, 68, 172, 58, 36, 6, 175, 4, 89, 121, 102, 146, 21, 2, 22, 165, 61, 103, 50, 136, 26, 29, 79, 152, 163, 112, 132, 91, 171, 117, 173, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.09", "11 0.63", "12 -0.15", "13 -0.15", "14 0.39", "15 -0.15", "16 0.44", "17 0.54", "19 -0.14", "2 -0.36", "20 0.06", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "38 0.37", "4 -0.48", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.63", "6 -0.73", "7 0.12", "8 0.18", "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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "6 19 21 22 23 24 25 rings", "6 4 5 7 8 11 14 rings", "6 7 8 10 12 13 15 rings" } } }, count { heavy-atom 27, 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 4 } } }