PC-Compounds ::= { { id { id cid 11084123 }, 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 8, bottom 6, below 13, parity counterclockwise, 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 { { -659, 10, -3 }, { -2633, 10, -3 }, { -297, 10, -3 }, { -14644, 10, -4 }, { 10255, 10, -4 }, { -26393, 10, -4 }, { 21515, 10, -4 }, { -15927, 10, -4 }, { -20205, 10, -4 }, { 35028, 10, -4 }, { 46262, 10, -4 }, { -2035, 10, -4 }, { -13773, 10, -4 }, { 9652, 10, -4 }, { 1258, 10, -3 }, { -30185, 10, -4 }, { -34435, 10, -4 }, { 19432, 10, -4 }, { 22015, 10, -4 }, { -24845, 10, -4 }, { -7229, 10, -4 }, { -16755, 10, -4 }, { 34718, 10, -4 }, { 37174, 10, -4 }, { 47051, 10, -4 }, { 44588, 10, -4 }, { 55832, 10, -4 } }, y { { -10128, 10, -4 }, { -21688, 10, -4 }, { 3619, 10, -4 }, { 11433, 10, -4 }, { 6409, 10, -4 }, { 2499, 10, -4 }, { -1577, 10, -4 }, { 25541, 10, -4 }, { -11157, 10, -4 }, { 1353, 10, -4 }, { -6302, 10, -4 }, { 5264, 10, -4 }, { 11885, 10, -4 }, { 3582, 10, -4 }, { 17107, 10, -4 }, { 4251, 10, -4 }, { 3435, 10, -4 }, { -12321, 10, -4 }, { 911, 10, -4 }, { 30437, 10, -4 }, { 31601, 10, -4 }, { 25543, 10, -4 }, { -1368, 10, -4 }, { 1209, 10, -3 }, { -3544, 10, -4 }, { -17102, 10, -4 }, { -4067, 10, -4 } }, z { { -829, 10, -4 }, { 882, 10, -4 }, { -2833, 10, -4 }, { 2963, 10, -4 }, { 4095, 10, -4 }, { -534, 10, -4 }, { -2491, 10, -4 }, { -2516, 10, -4 }, { 47, 10, -4 }, { 4011, 10, -4 }, { -2796, 10, -4 }, { -13647, 10, -4 }, { 13905, 10, -4 }, { 14679, 10, -4 }, { 3616, 10, -4 }, { -10647, 10, -4 }, { 6807, 10, -4 }, { -1788, 10, -4 }, { -13165, 10, -4 }, { 1531, 10, -4 }, { 206, 10, -4 }, { -13437, 10, -4 }, { 14625, 10, -4 }, { 3474, 10, -4 }, { -13361, 10, -4 }, { -2176, 10, -4 }, { 202, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A9215B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 74359, 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 { "12032990 46 18265898132340570883", "12500047 106 18266171726257865772", "12716758 59 18268990895208605928", "12932764 1 17676199140106557704", "13024252 1 17240485797337587817", "14325111 11 18411699864232310272", "18342897 69 18335695048856532090", "1986462 14 18411985728665571662", "20201158 50 18131633361605748518", "20281407 28 18342178903364503666", "20645464 45 17988929924763515980", "20645477 56 18338238137631894556", "20645477 70 17255386645527940799", "20711985 344 18337092519651125729", "20871998 184 18273497896407942055", "20871998 22 18050567644953113779", "21061003 4 17203612613890145664", "23380061 127 18408036300031054936", "23402539 116 18343293756979438621", "23552423 10 18115868666696853365", "23559900 14 18199744753310171578", "2748010 2 18195514020864704853", "573450 72 18188476983665293762", "6333449 129 18340765944675468261" } }, { 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 }, { 639, 10, -2 }, { 195, 10, -2 }, { 67, 10, -2 }, { 89, 10, -1 }, { 3, 10, -1 }, { 1, 10, -2 }, { -151, 10, -2 }, { -19, 10, -2 }, { -233, 10, -2 }, { -8, 10, -2 }, { 11, 10, -2 }, { 6, 10, -2 }, { 22, 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 { 417309, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1326, 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, 15, 16, 7, 13, 14, 3, 10, 11, 5, 12, 4, 8, 6, 9, 2 } } } } }, 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 } } }