PC-Compounds ::= { { id { id cid 41285 }, 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 }, element { o, o, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11 }, aid2 { 3, 9, 9, 4, 5, 12, 6, 8, 13, 7, 14, 15, 9, 16, 17, 10, 18, 19, 20, 21, 22, 11, 23, 24, 25, 26, 27 }, order { single, 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 } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 8, below 13, parity clockwise, 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 }, conformers { { x { { 7301, 10, -4 }, { 22807, 10, -4 }, { 3729, 10, -4 }, { 16603, 10, -4 }, { -8236, 10, -4 }, { 22975, 10, -4 }, { -20603, 10, -4 }, { 15094, 10, -4 }, { 18096, 10, -4 }, { -32668, 10, -4 }, { -45098, 10, -4 }, { 1057, 10, -4 }, { 23014, 10, -4 }, { -5993, 10, -4 }, { -10572, 10, -4 }, { 33885, 10, -4 }, { 19448, 10, -4 }, { -18641, 10, -4 }, { -22921, 10, -4 }, { 9672, 10, -4 }, { 9764, 10, -4 }, { 2494, 10, -3 }, { -30515, 10, -4 }, { -34661, 10, -4 }, { -47716, 10, -4 }, { -4356, 10, -3 }, { -53599, 10, -4 } }, y { { -9614, 10, -4 }, { -22565, 10, -4 }, { 4327, 10, -4 }, { 11394, 10, -4 }, { 6313, 10, -4 }, { 1509, 10, -4 }, { -926, 10, -4 }, { 25365, 10, -4 }, { -11626, 10, -4 }, { 1364, 10, -4 }, { -554, 10, -3 }, { 7103, 10, -4 }, { 12011, 10, -4 }, { 2568, 10, -4 }, { 16984, 10, -4 }, { 2039, 10, -4 }, { 2703, 10, -4 }, { -11689, 10, -4 }, { 2653, 10, -4 }, { 25334, 10, -4 }, { 31888, 10, -4 }, { 29778, 10, -4 }, { -2418, 10, -4 }, { 12104, 10, -4 }, { -173, 10, -3 }, { -16351, 10, -4 }, { -3779, 10, -4 } }, z { { 7226, 10, -4 }, { -3638, 10, -4 }, { 7324, 10, -4 }, { 3298, 10, -4 }, { -1892, 10, -4 }, { -6288, 10, -4 }, { 3393, 10, -4 }, { -2454, 10, -4 }, { -94, 10, -3 }, { -5707, 10, -4 }, { -322, 10, -4 }, { 17588, 10, -4 }, { 1221, 10, -3 }, { -11954, 10, -4 }, { -2763, 10, -4 }, { -5885, 10, -4 }, { -16574, 10, -4 }, { 4154, 10, -4 }, { 135, 10, -2 }, { -11963, 10, -4 }, { 4538, 10, -4 }, { -4334, 10, -4 }, { -15769, 10, -4 }, { -6633, 10, -4 }, { 9601, 10, -4 }, { 44, 10, -3 }, { -6987, 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 "0000A14500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 83444, 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 { 15223, 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 18267019634237747756", "12897270 3 18335422404274676437", "12932764 1 17418085564334483777", "15477762 27 18412262826485298479", "16945 1 18339092561234913488", "170605 34 18115582793879528993", "18186145 218 17822285756994593477", "20201158 50 18408041818594661971", "20645477 70 18411410714276025799", "20671657 53 18340210665554671743", "20708731 107 18410296925496222420", "20820808 20 18198343063935138016", "20871998 22 18198622129667070046", "21499 59 18122057877848140829", "21524375 3 17756700098224074144", "23402655 69 18411133641508742781", "3060560 45 18338519762953300324", "522135 26 18413388735662310791", "581208 293 18339917233747484137", "7364860 26 18342173396968607704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 575, 10, -2 }, { 196, 10, -2 }, { 8, 10, -1 }, { 867, 10, -2 }, { 16, 10, -2 }, { -2, 10, -2 }, { -103, 10, -2 }, { 86, 10, -2 }, { -224, 10, -2 }, { 2, 10, -1 }, { -5, 10, -2 }, { 1, 10, -2 }, { 14, 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 { 417815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 132, 10, 0 } } } } }, 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, 6, 11, 4, 10, 2, 9, 12, 5, 8, 7, 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 { "5", "1 -0.43", "2 -0.57", "3 0.28", "6 0.06", "9 0.66" } }, { 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 { "3", "1 11 hydrophobe", "1 2 acceptor", "5 1 3 4 6 9 rings" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }