PC-Compounds ::= { { id { id cid 2950007 }, 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 { s, 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, c, 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, 1, 1, 2, 2, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 3, 4, 7, 22, 25, 29, 6, 8, 12, 10, 46, 47, 9, 11, 30, 10, 31, 32, 13, 14, 15, 16, 17, 20, 21, 18, 33, 19, 34, 23, 35, 24, 36, 25, 37, 25, 38, 26, 39, 27, 40, 23, 24, 41, 42, 28, 43, 28, 44, 45, 48, 49, 50 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 30, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 54717, 10, -4 }, { 3239, 10, -4 }, { 55606, 10, -4 }, { 61774, 10, -4 }, { -2734, 10, -4 }, { -1255, 10, -3 }, { 59288, 10, -4 }, { -7878, 10, -4 }, { -22936, 10, -4 }, { -23914, 10, -4 }, { -4936, 10, -4 }, { 10503, 10, -4 }, { -36865, 10, -4 }, { 2202, 10, -4 }, { -9339, 10, -4 }, { 20576, 10, -4 }, { 1469, 10, -3 }, { 4951, 10, -4 }, { -6591, 10, -4 }, { -4857, 10, -3 }, { -37585, 10, -4 }, { 37848, 10, -4 }, { 34052, 10, -4 }, { 28166, 10, -4 }, { 553, 10, -4 }, { -60993, 10, -4 }, { -5001, 10, -3 }, { -61713, 10, -4 }, { -1549, 10, -4 }, { -4022, 10, -4 }, { -25863, 10, -4 }, { -29121, 10, -4 }, { 5693, 10, -4 }, { -14908, 10, -4 }, { 18004, 10, -4 }, { 7413, 10, -4 }, { 10523, 10, -4 }, { -10293, 10, -4 }, { -4848, 10, -3 }, { -28624, 10, -4 }, { 41428, 10, -4 }, { 30904, 10, -4 }, { -70111, 10, -4 }, { -50574, 10, -4 }, { -71386, 10, -4 }, { 61215, 10, -4 }, { 65408, 10, -4 }, { 3084, 10, -4 }, { -12489, 10, -4 }, { 1476, 10, -4 } }, y { { -17988, 10, -4 }, { 53422, 10, -4 }, { -28845, 10, -4 }, { -19012, 10, -4 }, { -7429, 10, -4 }, { -14159, 10, -4 }, { -3409, 10, -4 }, { 3497, 10, -4 }, { 738, 10, -4 }, { -9683, 10, -4 }, { 1672, 10, -3 }, { -9854, 10, -4 }, { -1431, 10, -3 }, { 26357, 10, -4 }, { 19368, 10, -4 }, { -6457, 10, -4 }, { -15875, 10, -4 }, { 387, 10, -2 }, { 31712, 10, -4 }, { -9077, 10, -4 }, { -23986, 10, -4 }, { -14886, 10, -4 }, { -8938, 10, -4 }, { -18355, 10, -4 }, { 41379, 10, -4 }, { -13515, 10, -4 }, { -28425, 10, -4 }, { -2319, 10, -3 }, { 555, 10, -2 }, { 2965, 10, -4 }, { -386, 10, -3 }, { 9551, 10, -4 }, { 24412, 10, -4 }, { 12073, 10, -4 }, { -1909, 10, -4 }, { -18626, 10, -4 }, { 4619, 10, -3 }, { 33129, 10, -4 }, { -16, 10, -2 }, { -28224, 10, -4 }, { -6121, 10, -4 }, { -2292, 10, -3 }, { -9457, 10, -4 }, { -35957, 10, -4 }, { -26649, 10, -4 }, { -3718, 10, -4 }, { 2992, 10, -4 }, { 48545, 10, -4 }, { 55184, 10, -4 }, { 6559, 10, -3 } }, z { { 3883, 10, -4 }, { 83, 10, -2 }, { 13548, 10, -4 }, { -8814, 10, -4 }, { -724, 10, -3 }, { -597, 10, -4 }, { 11534, 10, -4 }, { -15509, 10, -4 }, { -15733, 10, -4 }, { -4929, 10, -4 }, { -9202, 10, -4 }, { -4675, 10, -4 }, { -204, 10, -4 }, { -16292, 10, -4 }, { 3749, 10, -4 }, { -14022, 10, -4 }, { 7434, 10, -4 }, { -10405, 10, -4 }, { 9637, 10, -4 }, { -5699, 10, -4 }, { 9818, 10, -4 }, { 62, 10, -3 }, { -11414, 10, -4 }, { 10044, 10, -4 }, { 256, 10, -3 }, { -117, 10, -3 }, { 14346, 10, -4 }, { 8852, 10, -4 }, { 2158, 10, -3 }, { -25761, 10, -4 }, { -25242, 10, -4 }, { -13841, 10, -4 }, { -26397, 10, -4 }, { 9546, 10, -4 }, { -23556, 10, -4 }, { 15042, 10, -4 }, { -15966, 10, -4 }, { 19734, 10, -4 }, { -13566, 10, -4 }, { 14271, 10, -4 }, { -18877, 10, -4 }, { 19514, 10, -4 }, { -5456, 10, -4 }, { 2215, 10, -3 }, { 12374, 10, -4 }, { 2162, 10, -3 }, { 6327, 10, -4 }, { 28661, 10, -4 }, { 22007, 10, -4 }, { 24565, 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 "002D037700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 870717, 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 { 45691, 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 { "10074138 170 18123748647695871553", "102385 1 17692254036643769807", "10985338 8 16340089218930731017", "1100329 8 18337962177936627901", "11331351 85 18273221867797961303", "11411753 29 18058732391628242514", "11456790 92 18335437751374260041", "12166972 35 17603308163320217926", "12293681 160 17761178074377237901", "12516196 113 18409448098372902539", "12549972 3 17824271604075511107", "12741549 16 18130780158052413227", "12788726 201 17979050714230560677", "13140716 1 18339643347582782061", "13257819 101 13757801361058216011", "133893 2 17837178817727783031", "13533116 47 18119819264581209803", "13540713 4 17897152745318678375", "13955234 65 18050857920486521689", "14068700 675 18040434374161916262", "14444916 359 17689434206431693424", "14713325 29 18124877854933182022", "14955137 171 18340209686545013823", "15131766 46 16484972961259638938", "15347590 135 18188474857830822578", "15878777 1 13158854100875354965", "15927050 60 17617950570088890838", "17980427 23 17988653986738121745", "17980427 26 17695903719663361397", "1813 80 18201168710308392951", "19311894 1 17833833773155419378", "20554085 129 8213866903386160767", "21033648 29 17059787620060401323", "21120745 212 18339375049950876916", "21304253 13 18412826889388948969", "21304303 172 18270967834817618113", "21344244 78 17845387673062628187", "21796203 349 18120406329911043051", "23558518 356 17259606059853043207", "23559900 14 17823698762818058167", "23845131 108 17475235695707226209", "244849 19 17898826167402928671", "249999 5 17977951507724784665", "283562 15 18262799541059464506", "3004659 81 17167863075571791222", "3418910 222 18408042897845035948", "3552219 110 18188791490840085996", "376196 1 16478547599722282413", "3886686 26 17107029060360337322", "4408954 87 17268651806962103465", "469060 322 18263656082060092728", "5171179 24 18267002008193092797", "5385378 56 17978802534172956353", "5895379 119 17127936471936622849", "6004065 56 18339075003725911143", "6086070 43 18337377302507067359", "6371380 46 18114173134991317559", "6376802 137 18334296448607210306", "6442390 28 17261331197560051401", "7288768 16 17336743419028434992", "7399639 24 18130783413738545206", "79837 15 17618221706694061251", "9658208 31 17408263373186022364", "9962374 69 18197213857964371751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5681, 10, -1 }, { 1216, 10, -2 }, { 626, 10, -2 }, { 164, 10, -2 }, { 1, 10, -2 }, { 1312, 10, -2 }, { 9, 10, -2 }, { -1915, 10, -2 }, { 35, 10, -1 }, { 151, 10, -2 }, { 375, 10, -2 }, { 21, 10, -2 }, { 9, 10, -1 }, { 45, 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 { 1232456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3128, 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 { 3, 2, 9, 11, 6, 7, 10, 5, 8, 12, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 0.3", "11 -0.14", "12 0.1", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.01", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.42", "47 0.42", "5 -0.43", "6 -0.49", "7 -0.98", "8 0.51", "9 0.06" } }, { 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 { 56, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 5 6 8 9 10 rings", "6 11 14 15 18 19 25 rings", "6 12 16 17 22 23 24 rings", "6 13 20 21 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }