PC-Compounds ::= { { id { id cid 6433106 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 4, 34, 35, 5, 6, 8, 9, 5, 7, 10, 11, 6, 7, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { 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, 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 }, conformers { { x { { 38, 10, -4 }, { -1327, 10, -3 }, { 13241, 10, -4 }, { 3, 10, -3 }, { -29, 10, -4 }, { -12647, 10, -4 }, { 12674, 10, -4 }, { -17167, 10, -4 }, { -24618, 10, -4 }, { 24564, 10, -4 }, { 17129, 10, -4 }, { 55, 10, -4 }, { -48, 10, -4 }, { -32, 10, -4 }, { -13311, 10, -4 }, { -21612, 10, -4 }, { 21661, 10, -4 }, { 13332, 10, -4 }, { -27037, 10, -4 }, { -17702, 10, -4 }, { -10254, 10, -4 }, { -25512, 10, -4 }, { -34292, 10, -4 }, { -22783, 10, -4 }, { 25417, 10, -4 }, { 22734, 10, -4 }, { 34256, 10, -4 }, { 10229, 10, -4 }, { 17629, 10, -4 }, { 27013, 10, -4 }, { 51, 10, -4 }, { -8792, 10, -4 }, { 8927, 10, -4 }, { -811, 10, -3 }, { 821, 10, -3 } }, y { { 17795, 10, -4 }, { -7473, 10, -4 }, { -7524, 10, -4 }, { 15178, 10, -4 }, { -14731, 10, -4 }, { 7416, 10, -4 }, { 7366, 10, -4 }, { -9179, 10, -4 }, { -14213, 10, -4 }, { -1431, 10, -3 }, { -9238, 10, -4 }, { 28913, 10, -4 }, { -24785, 10, -4 }, { -16403, 10, -4 }, { 7857, 10, -4 }, { 12643, 10, -4 }, { 1256, 10, -3 }, { 7801, 10, -4 }, { -4818, 10, -4 }, { -1979, 10, -3 }, { -4452, 10, -4 }, { -24844, 10, -4 }, { -9463, 10, -4 }, { -13513, 10, -4 }, { -24943, 10, -4 }, { -13605, 10, -4 }, { -9597, 10, -4 }, { -4489, 10, -4 }, { -1985, 10, -3 }, { -4906, 10, -4 }, { 27793, 10, -4 }, { 34806, 10, -4 }, { 34771, 10, -4 }, { 23354, 10, -4 }, { 2332, 10, -3 } }, z { { 13642, 10, -4 }, { -726, 10, -4 }, { -728, 10, -4 }, { -764, 10, -4 }, { -4193, 10, -4 }, { -4926, 10, -4 }, { -4932, 10, -4 }, { 14067, 10, -4 }, { -8868, 10, -4 }, { -8865, 10, -4 }, { 14068, 10, -4 }, { -7775, 10, -4 }, { 235, 10, -4 }, { -15068, 10, -4 }, { -15899, 10, -4 }, { -1298, 10, -4 }, { -1311, 10, -4 }, { -15906, 10, -4 }, { 1602, 10, -3 }, { 16771, 10, -4 }, { 21006, 10, -4 }, { -6353, 10, -4 }, { -6866, 10, -4 }, { -19651, 10, -4 }, { -6347, 10, -4 }, { -19649, 10, -4 }, { -6863, 10, -4 }, { 21004, 10, -4 }, { 16774, 10, -4 }, { 16022, 10, -4 }, { -18679, 10, -4 }, { -5083, 10, -4 }, { -5087, 10, -4 }, { 16206, 10, -4 }, { 16202, 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 "0062295200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 380347, 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 { 25371, 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 17689148332795412021", "100427 49 18337121149554818308", "12326174 3 18120085341039315466", "12423570 1 13058127419515358250", "13024252 1 16228336913718128974", "137420 1 12739469704037413683", "14761567 1 17675924295937158867", "14817 1 16165318310055916715", "16945 1 17022902354263059959", "20653091 64 18193557993810315571", "20711985 344 18191586350286395246", "21040471 1 17473254375837505894", "21524375 3 17181939848111026204", "21922407 69 17201364219943574731", "21947302 44 17829018229647256311", "23419403 2 17332462186731554505", "23559900 14 17265245468415807214", "241688 4 18410856529575044594", "2748010 2 18411131437552034620", "430814 3 17331710318483470177", "5084963 1 18060700593395657871", "528862 383 18048315849165350827", "81228 2 18266176123824173169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24197, 10, -2 }, { 271, 10, -2 }, { 258, 10, -2 }, { 131, 10, -2 }, { 0, 10, 0 }, { 205, 10, -2 }, { -47, 10, -2 }, { -187, 10, -2 }, { 39, 10, -2 }, { 0, 10, 0 }, { 39, 10, -2 }, { 0, 10, 0 }, { -17, 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 { 473946, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 5, 7, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.99", "34 0.36", "35 0.36", "4 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 { 12, 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 { "5", "1 1 cation", "1 1 donor", "3 2 8 9 hydrophobe", "3 3 10 11 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 12, 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 } } }