PC-Compounds ::= { { id { id cid 43192440 }, 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, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 14, 9, 5, 7, 18, 8, 9, 23, 6, 9, 17, 8, 11, 10, 19, 20, 13, 12, 21, 22, 14, 24, 16, 25, 26, 15, 27, 15, 28, 29, 30, 31 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 17, 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 }, conformers { { x { { -38406, 10, -4 }, { 10983, 10, -4 }, { 1247, 10, -3 }, { -11289, 10, -4 }, { 2182, 10, -4 }, { -11712, 10, -4 }, { 25545, 10, -4 }, { -19183, 10, -4 }, { 1692, 10, -4 }, { 36161, 10, -4 }, { -17453, 10, -4 }, { 49933, 10, -4 }, { -32418, 10, -4 }, { -30857, 10, -4 }, { -38268, 10, -4 }, { 60621, 10, -4 }, { 3754, 10, -4 }, { 10333, 10, -4 }, { 28449, 10, -4 }, { 25313, 10, -4 }, { 33469, 10, -4 }, { 36569, 10, -4 }, { -14606, 10, -4 }, { -11674, 10, -4 }, { 52651, 10, -4 }, { 49663, 10, -4 }, { -38106, 10, -4 }, { -48686, 10, -4 }, { 58374, 10, -4 }, { 70378, 10, -4 }, { 61378, 10, -4 } }, y { { -29701, 10, -4 }, { 2717, 10, -3 }, { -211, 10, -3 }, { 21883, 10, -4 }, { 4398, 10, -4 }, { -263, 10, -4 }, { -863, 10, -4 }, { 10441, 10, -4 }, { 19267, 10, -4 }, { -8051, 10, -4 }, { -12763, 10, -4 }, { -7048, 10, -4 }, { 9204, 10, -4 }, { -14289, 10, -4 }, { -3401, 10, -4 }, { -13874, 10, -4 }, { 3563, 10, -4 }, { -12049, 10, -4 }, { 9641, 10, -4 }, { -5263, 10, -4 }, { -18624, 10, -4 }, { -3678, 10, -4 }, { 30883, 10, -4 }, { -21095, 10, -4 }, { 3483, 10, -4 }, { -11656, 10, -4 }, { 17612, 10, -4 }, { -4692, 10, -4 }, { -24507, 10, -4 }, { -13044, 10, -4 }, { -9266, 10, -4 } }, z { { -1983, 10, -4 }, { -275, 10, -3 }, { 2014, 10, -4 }, { 2548, 10, -4 }, { -5936, 10, -4 }, { -2746, 10, -4 }, { -4306, 10, -4 }, { 2131, 10, -4 }, { -202, 10, -3 }, { 4003, 10, -4 }, { -4137, 10, -4 }, { -2566, 10, -4 }, { 5849, 10, -4 }, { -439, 10, -4 }, { 4517, 10, -4 }, { 5821, 10, -4 }, { -16759, 10, -4 }, { 2892, 10, -4 }, { -5345, 10, -4 }, { -14355, 10, -4 }, { 5187, 10, -4 }, { 1406, 10, -3 }, { 5811, 10, -4 }, { -8005, 10, -4 }, { -3942, 10, -4 }, { -12509, 10, -4 }, { 9647, 10, -4 }, { 7363, 10, -4 }, { 7139, 10, -4 }, { 932, 10, -4 }, { 15721, 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 "0293107800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 276712, 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 { 35609, 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 { "11046707 91 18409728460857585854", "11769659 78 18338518667931493357", "12553582 1 18334002891592232811", "13140716 1 18342746260139052089", "13214271 11 18272929384434786764", "13288520 33 18410293601181102598", "13740256 8 18409450331897892526", "14178342 30 18059030405605878411", "15375462 189 18186803573452887978", "15415430 10 18410854390845186246", "16945 1 18270136642718570509", "17804303 29 18272653445649957824", "1813 80 17749686090554577046", "18186145 218 12901552359689194966", "200 152 17240767251018706106", "20281475 54 18336267941469365572", "20600515 1 18201169758096101772", "21267235 1 18409457989545064963", "21501502 16 18196664097390415509", "21650355 55 18413107238588628745", "2297311 6 18271536295403711742", "23366157 5 18043815505361171940", "23402539 116 18409725145369823246", "23557571 272 18058743377563385236", "23559900 14 18340195392661594713", "23622692 118 18270958080846772863", "25147074 1 18268728262707291789", "335352 9 18410856564836772391", "43471831 8 17619909895108834144", "5104073 3 18271813470247799513", "5486654 36 18188501275689570907", "5902787 121 18410576227129654402", "7364860 26 18126850631785155793", "76465 3 18339641269235316167", "7970288 3 18338231682238708470" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31531, 10, -2 }, { 995, 10, -2 }, { 263, 10, -2 }, { 74, 10, -2 }, { 1524, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { -785, 10, -2 }, { 173, 10, -2 }, { -193, 10, -2 }, { -11, 10, -2 }, { 6, 10, -2 }, { -3, 10, -2 }, { -74, 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 { 649949, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1835, 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, 28, 21, 48, 45, 52, 13, 4, 38, 20, 17, 37, 22, 27, 49, 5, 50, 30, 12, 19, 9, 42, 54, 24, 2, 23, 32, 3, 25, 53, 11, 41, 56, 39, 29, 47, 15, 26, 34, 43, 36, 55, 35, 7, 46, 40, 8, 33, 16, 44, 18, 51, 31, 10, 14, 6 } } } } }, 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", "11 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "18 0.36", "2 -0.57", "23 0.37", "24 0.15", "27 0.15", "28 0.15", "3 -0.9", "4 -0.55", "5 0.47", "6 -0.14", "7 0.27", "8 0.12", "9 0.57" } }, { 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 { 44, 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 16 hydrophobe", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 4 5 6 8 9 rings", "6 6 8 11 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }