PC-Compounds ::= { { id { id cid 22206 }, 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 { cl, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 15, 15, 15 }, aid2 { 14, 7, 11, 25, 11, 12, 11, 14, 12, 13, 28, 12, 14, 8, 9, 10, 16, 17, 18, 19, 20, 21, 22, 23, 24, 15, 26, 27, 29, 30, 31 }, order { single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 22545, 10, -4 }, { -19041, 10, -4 }, { 1332, 10, -4 }, { 875, 10, -4 }, { 22019, 10, -4 }, { 2188, 10, -3 }, { -26819, 10, -4 }, { -41751, 10, -4 }, { -23359, 10, -4 }, { -23464, 10, -4 }, { -523, 10, -3 }, { 1472, 10, -3 }, { 15749, 10, -4 }, { 14292, 10, -4 }, { 26252, 10, -4 }, { -44402, 10, -4 }, { -47978, 10, -4 }, { -44437, 10, -4 }, { -13494, 10, -4 }, { -23892, 10, -4 }, { -30512, 10, -4 }, { -24133, 10, -4 }, { -30582, 10, -4 }, { -13563, 10, -4 }, { -23813, 10, -4 }, { 9524, 10, -4 }, { 9302, 10, -4 }, { 32121, 10, -4 }, { 32553, 10, -4 }, { 32785, 10, -4 }, { 21503, 10, -4 } }, y { { -35909, 10, -4 }, { -911, 10, -3 }, { 2513, 10, -4 }, { -21478, 10, -4 }, { 13565, 10, -4 }, { -9878, 10, -4 }, { 3147, 10, -4 }, { -327, 10, -4 }, { 11278, 10, -4 }, { 11274, 10, -4 }, { -9362, 10, -4 }, { 1481, 10, -4 }, { 26412, 10, -4 }, { -20957, 10, -4 }, { 3735, 10, -3 }, { -6248, 10, -4 }, { 8688, 10, -4 }, { -6265, 10, -4 }, { 15961, 10, -4 }, { 5076, 10, -4 }, { 19496, 10, -4 }, { 5072, 10, -4 }, { 19534, 10, -4 }, { 15885, 10, -4 }, { -18052, 10, -4 }, { 27615, 10, -4 }, { 27545, 10, -4 }, { 12742, 10, -4 }, { 366, 10, -2 }, { 36695, 10, -4 }, { 4721, 10, -3 } }, z { { 8, 10, -4 }, { 12, 10, -4 }, { -24, 10, -4 }, { 23, 10, -4 }, { -58, 10, -4 }, { -12, 10, -4 }, { 9, 10, -4 }, { 39, 10, -4 }, { 12526, 10, -4 }, { -12551, 10, -4 }, { 5, 10, -4 }, { -3, 10, -3 }, { -8, 10, -3 }, { 16, 10, -4 }, { 117, 10, -4 }, { 8877, 10, -4 }, { 44, 10, -4 }, { -8775, 10, -4 }, { 12308, 10, -4 }, { 21554, 10, -4 }, { 13816, 10, -4 }, { -2157, 10, -3 }, { -13755, 10, -4 }, { -12444, 10, -4 }, { 35, 10, -4 }, { -9019, 10, -4 }, { 871, 10, -3 }, { -81, 10, -4 }, { 9045, 10, -4 }, { -8651, 10, -4 }, { 107, 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 "000056BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 436159, 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 { 30488, 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 { "1 1 18410292549035168220", "14250199 8 18412258415986239925", "14648413 74 18408323276386254755", "14817 1 9101151264983075792", "15042514 8 17111850925706619890", "15775835 57 18118683459456383069", "16945 1 18410575054672375239", "1741750 31 17908706472884012136", "17841504 4 18264774259694994387", "20510252 161 17620763116337171272", "20559304 39 18340770351369631027", "20671657 1 18412270540283310070", "20671657 53 18125439709369255935", "20711985 344 17183615499457830682", "21041028 32 17833285124614990273", "21130352 189 18049717425742925167", "21524375 3 18118961636129766896", "21639500 275 18410000031782000637", "2255824 54 18413393128744162494", "2748010 2 18119541082804697782", "3071541 12 18412269441040648998", "3091708 16 9256585534767602898", "31174 14 18335147449353525409", "4175511 71 18052270496026850538", "458136 41 18265633132794954817", "68521 5 17618506480675640878", "6992083 37 17697046829482410057", "7364860 26 18411419501182741350", "81228 2 17255399319616702338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28566, 10, -2 }, { 528, 10, -2 }, { 413, 10, -2 }, { 82, 10, -2 }, { 454, 10, -2 }, { 175, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { -611, 10, -2 }, { -1, 10, -2 }, { 55, 10, -2 }, { 21, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 562468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1691, 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 { 1, 20, 28, 32, 15, 29, 31, 23, 33, 19, 18, 17, 4, 6, 13, 9, 26, 30, 5, 16, 22, 12, 14, 8, 24, 27, 11, 7, 10, 3, 21, 2, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.18", "11 0.72", "12 0.72", "13 0.37", "14 0.8", "2 -0.87", "25 0.4", "28 0.4", "3 -0.62", "4 -0.62", "5 -0.87", "6 -0.62", "7 0.37" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 donor", "1 5 donor", "4 2 3 4 11 cation", "4 3 5 6 12 cation", "4 7 8 9 10 hydrophobe", "6 3 4 6 11 12 14 rings" } } }, count { heavy-atom 15, 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 9 } } }