PC-Compounds ::= { { id { id cid 11559247 }, 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 }, element { br, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20 }, aid2 { 12, 9, 13, 18, 31, 21, 6, 10, 24, 7, 8, 9, 12, 13, 14, 22, 23, 11, 16, 12, 15, 17, 20, 25, 18, 26, 19, 27, 21, 28, 19, 29, 21, 30 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, double, 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 }, conformers { { x { { 20481, 10, -4 }, { -2182, 10, -3 }, { 59288, 10, -4 }, { -58934, 10, -4 }, { 4497, 10, -4 }, { -4916, 10, -4 }, { 386, 10, -4 }, { -18347, 10, -4 }, { -10325, 10, -4 }, { 18339, 10, -4 }, { 23404, 10, -4 }, { 13694, 10, -4 }, { -27384, 10, -4 }, { -24314, 10, -4 }, { 37294, 10, -4 }, { 27043, 10, -4 }, { -40681, 10, -4 }, { 45875, 10, -4 }, { 40764, 10, -4 }, { -37578, 10, -4 }, { -46766, 10, -4 }, { -13316, 10, -4 }, { -7024, 10, -4 }, { 1351, 10, -4 }, { -18026, 10, -4 }, { 41729, 10, -4 }, { 23121, 10, -4 }, { -47348, 10, -4 }, { 47387, 10, -4 }, { -41935, 10, -4 }, { 61109, 10, -4 } }, y { { 32547, 10, -4 }, { 20217, 10, -4 }, { -388, 10, -3 }, { -8615, 10, -4 }, { -11586, 10, -4 }, { -1487, 10, -4 }, { 12352, 10, -4 }, { -3482, 10, -4 }, { 22836, 10, -4 }, { -9469, 10, -4 }, { 3654, 10, -4 }, { 1497, 10, -3 }, { 7863, 10, -4 }, { -16838, 10, -4 }, { 5278, 10, -4 }, { -20485, 10, -4 }, { 6298, 10, -4 }, { -5757, 10, -4 }, { -18626, 10, -4 }, { -18674, 10, -4 }, { -7116, 10, -4 }, { 23316, 10, -4 }, { 3286, 10, -3 }, { -21186, 10, -4 }, { -25605, 10, -4 }, { 15152, 10, -4 }, { -30598, 10, -4 }, { 14636, 10, -4 }, { -27234, 10, -4 }, { -28573, 10, -4 }, { 5651, 10, -4 } }, z { { 2016, 10, -4 }, { -4485, 10, -4 }, { -2987, 10, -4 }, { -511, 10, -4 }, { 219, 10, -3 }, { 1324, 10, -4 }, { 1599, 10, -4 }, { 389, 10, -4 }, { 3549, 10, -4 }, { 113, 10, -3 }, { 158, 10, -4 }, { 961, 10, -4 }, { -1875, 10, -4 }, { 1108, 10, -4 }, { -1272, 10, -4 }, { 914, 10, -4 }, { -239, 10, -3 }, { -1558, 10, -4 }, { -419, 10, -4 }, { 781, 10, -4 }, { -621, 10, -4 }, { 14109, 10, -4 }, { 735, 10, -4 }, { 2528, 10, -4 }, { 2134, 10, -4 }, { -2202, 10, -4 }, { 1704, 10, -4 }, { -4288, 10, -4 }, { -623, 10, -4 }, { 1502, 10, -4 }, { -3641, 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 "00B0614F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 7502, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50825, 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 { "10616163 171 18412546479037068366", "10967382 1 18338796852499278440", "11578080 2 17241863450926407068", "11806522 49 18408886222281961956", "12107183 9 17542782006631736018", "12166972 35 17895198779811187126", "12236239 1 17822009775054337474", "12403259 226 18408878521063319588", "12553582 1 18340754996824962294", "13140716 1 18050559939887202058", "13288520 33 18412546504959437175", "13533116 47 18200875205576516433", "13862211 1 18411133632380952130", "14790565 3 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18410855443729372061", "350125 39 18410295792105261281", "3545911 37 18408886234845279390", "4214541 1 18410010992322300893", "465052 167 18272656778798079727", "4921388 177 16226059919874296923", "5104073 3 18340484474004021952", "7364860 26 18340767160525934856", "8809292 202 18334016111754627971", "8863177 126 17897740983660049179", "9709674 26 18263362667137862251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41552, 10, -2 }, { 1047, 10, -2 }, { 281, 10, -2 }, { 64, 10, -2 }, { 183, 10, -2 }, { 163, 10, -2 }, { -1, 10, -2 }, { -49, 10, -1 }, { 94, 10, -2 }, { -114, 10, -2 }, { -18, 10, -2 }, { -1, 10, -2 }, { 5, 10, -2 }, { 23, 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 { 921597, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2267, 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 "2010.05.05" }, value ivec { 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 { "28", "1 -0.11", "10 0.1", "11 0.03", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.14", "21 0.54", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "4 -0.57", "5 -0.6", "6 0.1", "7 -0.14", "9 0.42" } }, { 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 { 6, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 10 11 15 16 18 19 rings", "6 2 6 7 8 9 13 rings", "6 5 6 7 10 11 12 rings", "6 8 13 14 17 20 21 rings" } } }, count { heavy-atom 21, 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 11 } } }