PC-Compound ::= { id { id cid 751741 }, 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 }, element { o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 18, 22, 4, 5, 8, 6, 7, 9, 6, 23, 24, 7, 25, 26, 27, 28, 29, 30, 10, 31, 32, 11, 12, 13, 14, 16, 33, 17, 34, 15, 35, 19, 36, 20, 21, 18, 37, 18, 38, 20, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 67256, 10, -4 }, { -15078, 10, -4 }, { 12805, 10, -4 }, { -5254, 10, -4 }, { -10462, 10, -4 }, { 8337, 10, -4 }, { 2963, 10, -4 }, { -28156, 10, -4 }, { 26465, 10, -4 }, { -38988, 10, -4 }, { 31142, 10, -4 }, { 35954, 10, -4 }, { -40214, 10, -4 }, { -47602, 10, -4 }, { -50252, 10, -4 }, { 44758, 10, -4 }, { 4957, 10, -3 }, { 53972, 10, -4 }, { -57641, 10, -4 }, { -58965, 10, -4 }, { -51673, 10, -4 }, { 71067, 10, -4 }, { -4096, 10, -4 }, { -8661, 10, -4 }, { -17471, 10, -4 }, { -9431, 10, -4 }, { 15446, 10, -4 }, { 766, 10, -3 }, { 1614, 10, -4 }, { 6378, 10, -4 }, { -31477, 10, -4 }, { -27357, 10, -4 }, { 24264, 10, -4 }, { 32746, 10, -4 }, { -33543, 10, -4 }, { -46688, 10, -4 }, { 47494, 10, -4 }, { 56698, 10, -4 }, { -64431, 10, -4 }, { -6684, 10, -3 }, { -57984, 10, -4 }, { -4191, 10, -3 }, { -56179, 10, -4 }, { 68532, 10, -4 }, { 66943, 10, -4 }, { 8197, 10, -3 } }, y { { 5653, 10, -4 }, { -10474, 10, -4 }, { -5868, 10, -4 }, { -20844, 10, -4 }, { -2851, 10, -4 }, { -1465, 10, -3 }, { 3938, 10, -4 }, { -16465, 10, -4 }, { -2981, 10, -4 }, { -6496, 10, -4 }, { 10288, 10, -4 }, { -13253, 10, -4 }, { 4944, 10, -4 }, { -8883, 10, -4 }, { 1418, 10, -3 }, { 1317, 10, -3 }, { -1037, 10, -3 }, { 2842, 10, -4 }, { 353, 10, -4 }, { 11884, 10, -4 }, { 26509, 10, -4 }, { 19375, 10, -4 }, { -2797, 10, -3 }, { -26521, 10, -4 }, { 509, 10, -3 }, { -9436, 10, -4 }, { -22795, 10, -4 }, { -8826, 10, -4 }, { 11777, 10, -4 }, { 8714, 10, -4 }, { -22047, 10, -4 }, { -23786, 10, -4 }, { 1858, 10, -3 }, { -23618, 10, -4 }, { 6734, 10, -4 }, { -17829, 10, -4 }, { 23641, 10, -4 }, { -18455, 10, -4 }, { -1438, 10, -4 }, { 18993, 10, -4 }, { 24484, 10, -4 }, { 30061, 10, -4 }, { 34661, 10, -4 }, { 23628, 10, -4 }, { 25242, 10, -4 }, { 19768, 10, -4 } }, z { { -2759, 10, -4 }, { 5133, 10, -4 }, { 974, 10, -4 }, { 8527, 10, -4 }, { -6532, 10, -4 }, { 11862, 10, -4 }, { -3709, 10, -4 }, { 2501, 10, -4 }, { 4, 10, -3 }, { -636, 10, -4 }, { 815, 10, -4 }, { -1706, 10, -4 }, { 7127, 10, -4 }, { -11255, 10, -4 }, { 4215, 10, -4 }, { -122, 10, -4 }, { -264, 10, -3 }, { -1849, 10, -4 }, { -14168, 10, -4 }, { -6434, 10, -4 }, { 12483, 10, -4 }, { -1868, 10, -4 }, { 248, 10, -4 }, { 17271, 10, -4 }, { -9315, 10, -4 }, { -15268, 10, -4 }, { 1367, 10, -3 }, { 21142, 10, -4 }, { 3854, 10, -4 }, { -12978, 10, -4 }, { 11359, 10, -4 }, { -5654, 10, -4 }, { 2286, 10, -4 }, { -248, 10, -3 }, { 1552, 10, -3 }, { -1735, 10, -3 }, { 6, 10, -2 }, { -4012, 10, -4 }, { -22454, 10, -4 }, { -8795, 10, -4 }, { 21193, 10, -4 }, { 15953, 10, -4 }, { 672, 10, -3 }, { 7902, 10, -4 }, { -10146, 10, -4 }, { -2792, 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 "000B787D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 802365, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30449, 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 15792021085927344797", "10087517 78 18412262813827769525", "10595046 47 18343861117500522719", "10670039 82 18341327821209033673", "10835480 77 18337107977713339900", "10906281 52 17968957378403529326", "11089746 13 18342173375625516600", "11315181 36 18409729595224739901", "117890 112 18408324402173945366", "12107183 9 17622730817044372627", "12236239 1 18343581824008261799", "13073987 5 18335425668455479811", "13167372 99 18412265008877298112", "13288520 33 10519988166999432259", "13631057 29 18115867572488489451", "13668630 136 13614232703207126573", "13690498 29 17416393471700552959", "1420 363 11671783788404428894", "14251752 14 17418090997088182022", "14528608 73 18342452651368072615", "14556957 393 15482406351367147368", "15048467 5 18334575745924503956", "15183329 4 18202845439459372953", "15188451 53 12180140795474843161", "15348495 7 13551482483134427516", "17093844 174 17967530224330512162", "17349148 13 12607405511426494775", "17780758 139 11674875589938521295", "18222031 100 13470685928140966298", "18927931 339 12751241428371052461", "19489759 90 17704071794129982983", "20281389 69 17894345566544660245", "21033648 144 18114174221037918295", "21150785 3 17703787054571913415", "23035841 295 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"Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43692, 10, -2 }, { 1818, 10, -2 }, { 212, 10, -2 }, { 103, 10, -2 }, { 1019, 10, -2 }, { 53, 10, -2 }, { 0, 10, 0 }, { 1044, 10, -2 }, { -329, 10, -2 }, { -71, 10, -2 }, { 65, 10, -2 }, { -137, 10, -2 }, { -1, 10, -2 }, { -107, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 924861, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2459, 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, 16, 9, 30, 6, 27, 19, 12, 3, 5, 31, 26, 23, 25, 22, 20, 28, 21, 4, 10, 11, 2, 17, 24, 8, 7, 13, 29, 15, 18, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.36", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.14", "22 0.28", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.27", "40 0.15", "5 0.27", "6 0.37", "7 0.37", "8 0.41", "9 0.1" } }, { 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 { 52, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 2 cation", "1 3 cation", "6 10 13 14 15 19 20 rings", "6 2 3 4 5 6 7 rings", "6 9 11 12 16 17 18 rings" } } }, count { heavy-atom 22, 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 } }