PC-Compound ::= { id { id cid 4975431 }, 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 }, element { o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 10, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 16, 11, 13, 10, 11, 13, 8, 12, 15, 9, 13, 17, 9, 12, 9, 11, 14, 30, 31, 18, 32, 33, 16, 34, 19, 35, 36, 37, 20, 21, 22, 23, 24, 38, 25, 39, 27, 40, 28, 41, 26, 42, 26, 43, 44, 29, 45, 29, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -37574, 10, -4 }, { 7609, 10, -4 }, { 30125, 10, -4 }, { 1911, 10, -3 }, { -17296, 10, -4 }, { 6998, 10, -4 }, { -17439, 10, -4 }, { -428, 10, -3 }, { -4611, 10, -4 }, { 31915, 10, -4 }, { 7584, 10, -4 }, { -24547, 10, -4 }, { 19498, 10, -4 }, { 38512, 10, -4 }, { -25724, 10, -4 }, { -38108, 10, -4 }, { 6226, 10, -4 }, { 51591, 10, -4 }, { -50863, 10, -4 }, { 51754, 10, -4 }, { 63401, 10, -4 }, { -51725, 10, -4 }, { -62621, 10, -4 }, { 63901, 10, -4 }, { 75549, 10, -4 }, { 758, 10, -2 }, { -64086, 10, -4 }, { -74983, 10, -4 }, { -75716, 10, -4 }, { 38629, 10, -4 }, { 30367, 10, -4 }, { 40058, 10, -4 }, { 31686, 10, -4 }, { -22269, 10, -4 }, { 16109, 10, -4 }, { 1794, 10, -4 }, { -47, 10, -4 }, { 42543, 10, -4 }, { 63317, 10, -4 }, { -42885, 10, -4 }, { -62412, 10, -4 }, { 64096, 10, -4 }, { 84812, 10, -4 }, { 85257, 10, -4 }, { -64662, 10, -4 }, { -84041, 10, -4 }, { -8534, 10, -3 } }, y { { -12106, 10, -4 }, { 12305, 10, -4 }, { -28702, 10, -4 }, { -8131, 10, -4 }, { -3695, 10, -4 }, { -28648, 10, -4 }, { -25809, 10, -4 }, { -7364, 10, -4 }, { -21016, 10, -4 }, { -1532, 10, -4 }, { 171, 10, -4 }, { -14906, 10, -4 }, { -22385, 10, -4 }, { 3227, 10, -4 }, { 7078, 10, -4 }, { 2142, 10, -4 }, { -43029, 10, -4 }, { 10254, 10, -4 }, { 8812, 10, -4 }, { 24017, 10, -4 }, { 2929, 10, -4 }, { 22657, 10, -4 }, { 1554, 10, -4 }, { 30547, 10, -4 }, { 946, 10, -3 }, { 23269, 10, -4 }, { 2911, 10, -3 }, { 8008, 10, -4 }, { 21786, 10, -4 }, { -8393, 10, -4 }, { 7005, 10, -4 }, { -5295, 10, -4 }, { 9897, 10, -4 }, { 17095, 10, -4 }, { -47683, 10, -4 }, { -44839, 10, -4 }, { -47526, 10, -4 }, { 29779, 10, -4 }, { -7834, 10, -4 }, { 28698, 10, -4 }, { -9193, 10, -4 }, { 41298, 10, -4 }, { 3791, 10, -4 }, { 28353, 10, -4 }, { 39839, 10, -4 }, { 2308, 10, -4 }, { 2681, 10, -3 } }, z { { -2288, 10, -4 }, { 6263, 10, -4 }, { 2395, 10, -4 }, { 4334, 10, -4 }, { 1157, 10, -4 }, { -91, 10, -4 }, { -2256, 10, -4 }, { 1972, 10, -4 }, { -159, 10, -4 }, { 6671, 10, -4 }, { 4391, 10, -4 }, { -134, 10, -3 }, { 2213, 10, -4 }, { -6259, 10, -4 }, { 1927, 10, -4 }, { -144, 10, -4 }, { -2369, 10, -4 }, { -4012, 10, -4 }, { -463, 10, -4 }, { -2077, 10, -4 }, { -3891, 10, -4 }, { 1583, 10, -4 }, { -2846, 10, -4 }, { 1, 10, -3 }, { -1805, 10, -4 }, { 146, 10, -4 }, { 1249, 10, -4 }, { -3179, 10, -4 }, { -1132, 10, -4 }, { 11976, 10, -4 }, { 13387, 10, -4 }, { -13012, 10, -4 }, { -11693, 10, -4 }, { 384, 10, -3 }, { -2045, 10, -4 }, { -1221, 10, -3 }, { 539, 10, -3 }, { -2142, 10, -4 }, { -5379, 10, -4 }, { 3462, 10, -4 }, { -4485, 10, -4 }, { 1535, 10, -4 }, { -1692, 10, -4 }, { 1775, 10, -4 }, { 2841, 10, -4 }, { -5033, 10, -4 }, { -1391, 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 "004BEB4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929641, 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 { 41086, 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 18113339704739412321", "10050765 1 18410012139106014538", "10165383 225 18410009939981726749", "10369192 42 18410572890573296301", "10411042 1 17617377282403453994", "10595046 47 18341327779018385445", "10673678 19 18412268306842560102", "10904742 90 18411417314959920340", "11135609 187 18412544293257359153", "1200032 147 18261114058569060056", "12013929 112 18189922932309990628", "12013929 29 17836361546067439957", "12107183 9 18335410250514462786", "12293681 160 17988928877023624634", "12760667 363 10231756699836356813", "12788726 201 17560523885071196857", "12838862 33 18337938056677620068", "13248334 5 18193839232744212194", "13540713 4 18337411386255400082", "13540713 5 18338215133661041330", "13690498 29 17559384963314305143", "13782708 43 11959722755742333665", "13944108 23 18198061378631812296", "14117953 113 18408611362146277316", "14257110 125 18410011039667187397", "14394314 77 18340211787359859449", "14790565 3 18411984624210240457", "14849402 71 18413110559384936593", "14931854 50 17917718985018417240", "15064981 194 17825961600270140614", "15152005 290 18410292562374036516", "15183329 4 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256, 10, -2 }, { 0, 10, 0 }, { -2559, 10, -2 }, { 232, 10, -2 }, { 143, 10, -2 }, { 9, 10, -2 }, { 14, 10, -2 }, { -3, 10, -2 }, { -38, 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 { 1251074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2959, 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, 9, 4, 7, 3, 2, 10, 5, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.14", "10 0.3", "11 0.71", "12 0.25", "13 0.69", "14 0.14", "15 -0.18", "16 0.05", "17 0.3", "18 -0.14", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "34 0.15", "38 0.15", "39 0.15", "4 -0.42", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.33", "6 -0.42", "7 -0.57", "8 -0.24", "9 0.29" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "3 5 7 12 cation", "5 1 5 12 15 16 rings", "5 5 7 8 9 12 rings", "6 18 20 21 24 25 26 rings", "6 19 22 23 27 28 29 rings", "6 4 6 8 9 11 13 rings" } } }, count { heavy-atom 29, 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 1 } }