PC-Compounds ::= { { id { id cid 43202467 }, 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 }, element { cl, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 14, 5, 12, 33, 14, 15, 35, 6, 7, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 11, 29, 30, 31, 32, 13, 14, 34, 15, 16, 17, 18, 36, 19, 37, 19, 38 }, order { single, double, single, single, single, single, single, single, single, single, 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, double, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 34, 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 }, conformers { { x { { -3401, 10, -3 }, { 1458, 10, -4 }, { 914, 10, -3 }, { -19269, 10, -4 }, { 21879, 10, -4 }, { 33284, 10, -4 }, { 25479, 10, -4 }, { 37225, 10, -4 }, { 24448, 10, -4 }, { 4167, 10, -3 }, { 29992, 10, -4 }, { -191, 10, -3 }, { -14537, 10, -4 }, { -5856, 10, -4 }, { -24396, 10, -4 }, { -1729, 10, -3 }, { -37161, 10, -4 }, { -30151, 10, -4 }, { -39996, 10, -4 }, { 21084, 10, -4 }, { 42192, 10, -4 }, { 30598, 10, -4 }, { 19427, 10, -4 }, { 35772, 10, -4 }, { 45573, 10, -4 }, { 29029, 10, -4 }, { 13971, 10, -4 }, { 29613, 10, -4 }, { 49028, 10, -4 }, { 46809, 10, -4 }, { 21855, 10, -4 }, { 33132, 10, -4 }, { 802, 10, -3 }, { 34, 10, -4 }, { -24637, 10, -4 }, { -9657, 10, -4 }, { -44726, 10, -4 }, { -49971, 10, -4 } }, y { { -33798, 10, -4 }, { 32568, 10, -4 }, { 4873, 10, -4 }, { 22742, 10, -4 }, { 8588, 10, -4 }, { 982, 10, -3 }, { -315, 10, -4 }, { -2792, 10, -4 }, { -15466, 10, -4 }, { -14463, 10, -4 }, { -21743, 10, -4 }, { 8244, 10, -4 }, { 784, 10, -4 }, { 22835, 10, -4 }, { 9815, 10, -4 }, { -12748, 10, -4 }, { 5865, 10, -4 }, { -17018, 10, -4 }, { -779, 10, -3 }, { 18753, 10, -4 }, { 13683, 10, -4 }, { 17512, 10, -4 }, { 2457, 10, -4 }, { 2047, 10, -4 }, { -168, 10, -4 }, { -5914, 10, -4 }, { -18531, 10, -4 }, { -20028, 10, -4 }, { -11251, 10, -4 }, { -21652, 10, -4 }, { -22851, 10, -4 }, { -3198, 10, -3 }, { 9333, 10, -4 }, { 7204, 10, -4 }, { 30949, 10, -4 }, { -19799, 10, -4 }, { 12998, 10, -4 }, { -11213, 10, -4 } }, z { { 37, 10, -4 }, { 3479, 10, -4 }, { -349, 10, -3 }, { -1588, 10, -4 }, { 2626, 10, -4 }, { -7575, 10, -4 }, { 14581, 10, -4 }, { -15195, 10, -4 }, { 12872, 10, -4 }, { -6409, 10, -4 }, { 114, 10, -4 }, { 5312, 10, -4 }, { 2171, 10, -4 }, { 2449, 10, -4 }, { -176, 10, -3 }, { 2834, 10, -4 }, { -5219, 10, -4 }, { -621, 10, -4 }, { -4617, 10, -4 }, { 6692, 10, -4 }, { -2438, 10, -4 }, { -14944, 10, -4 }, { 23304, 10, -4 }, { 17621, 10, -4 }, { -21822, 10, -4 }, { -21779, 10, -4 }, { 13937, 10, -4 }, { 21425, 10, -4 }, { 1048, 10, -4 }, { -1292, 10, -3 }, { -7165, 10, -4 }, { 2532, 10, -4 }, { -12586, 10, -4 }, { 16031, 10, -4 }, { -4135, 10, -4 }, { 595, 10, -3 }, { -828, 10, -3 }, { -7282, 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 "029337A300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 421383, 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 { 3561, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18408886256483678710", "10616163 171 18411704261736054814", "11578080 2 17460842233975194348", "12553582 1 18410009974726398691", "13296908 3 18343300396281329658", "14790565 3 18051418366580400721", "14863182 85 17110725021388343269", "16752209 62 18192701259593642401", "16945 1 18410285935118257417", "18915474 69 18408046212557254454", "19862831 5 17968100802414869830", "20281475 54 18412266172581151273", "20291156 8 18410576210002708215", "20645477 70 17834950150851163783", "21634736 98 18334018276687053286", "221490 88 18265619972825223226", "23184049 29 18338508651856769146", "23379529 103 18200891599303902430", "23557571 272 18272075072822476392", "23559900 14 18412820283592467900", "2871803 45 18409169934957895406", "3004659 81 18187359900682997510", "3082319 5 18040720242546895918", "314173 41 18338519754368328095", "4280585 95 17475809650153168918", "633830 44 12324506615829205963", "67856867 119 18260546762610212876", "7364860 26 17981323700970633289", "9709674 26 18412537717224435810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37705, 10, -2 }, { 797, 10, -2 }, { 318, 10, -2 }, { 106, 10, -2 }, { 7, 10, -1 }, { 16, 10, -2 }, { -5, 10, -2 }, { 458, 10, -2 }, { 208, 10, -2 }, { -172, 10, -2 }, { -24, 10, -2 }, { 107, 10, -2 }, { 15, 10, -2 }, { -2, 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 { 790835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2126, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 16, 23, 21, 17, 12, 8, 18, 20, 22, 9, 6, 25, 4, 1, 19, 15, 13, 24, 2, 10, 14, 7, 5, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "12 0.47", "13 -0.14", "14 0.57", "15 0.12", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.57", "3 -0.9", "33 0.36", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.55", "5 0.27" } }, { 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 { 38, 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 4 12 13 14 15 rings", "6 13 15 16 17 18 19 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 19, 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 3 } } }