PC-Compounds ::= { { id { id cid 29970335 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 10, 11, 12, 9, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 10, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 4, below 20, 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, 28, 29 }, conformers { { x { { 13237, 10, -4 }, { 16313, 10, -4 }, { -9348, 10, -4 }, { -1301, 10, -4 }, { 43452, 10, -4 }, { -327, 10, -2 }, { -19736, 10, -4 }, { -6734, 10, -4 }, { -1547, 10, -4 }, { 12915, 10, -4 }, { 21606, 10, -4 }, { 3167, 10, -4 }, { 35899, 10, -4 }, { -316, 10, -2 }, { -43624, 10, -4 }, { -7985, 10, -4 }, { -2302, 10, -4 }, { 16796, 10, -4 }, { 21733, 10, -4 }, { 3426, 10, -4 }, { 40505, 10, -4 }, { 36239, 10, -4 }, { -20064, 10, -4 }, { -5818, 10, -4 }, { 2268, 10, -4 }, { 52516, 10, -4 }, { -42825, 10, -4 }, { -52701, 10, -4 }, { -44278, 10, -4 } }, y { { -1635, 10, -3 }, { 10034, 10, -4 }, { -21815, 10, -4 }, { 24766, 10, -4 }, { 8457, 10, -4 }, { -6663, 10, -4 }, { 5855, 10, -4 }, { 219, 10, -3 }, { -1049, 10, -3 }, { -13273, 10, -4 }, { -953, 10, -4 }, { 13791, 10, -4 }, { -3277, 10, -4 }, { 1072, 10, -4 }, { 6656, 10, -4 }, { 149, 10, -4 }, { -9368, 10, -4 }, { -21991, 10, -4 }, { 187, 10, -3 }, { 17109, 10, -4 }, { -11637, 10, -4 }, { -524, 10, -3 }, { 11809, 10, -4 }, { -29517, 10, -4 }, { 32856, 10, -4 }, { 6727, 10, -4 }, { 4769, 10, -4 }, { 1849, 10, -4 }, { 17426, 10, -4 } }, z { { 10841, 10, -4 }, { 2753, 10, -4 }, { -2642, 10, -4 }, { 6618, 10, -4 }, { -2473, 10, -4 }, { 10024, 10, -4 }, { -4707, 10, -4 }, { 515, 10, -4 }, { -6358, 10, -4 }, { -2466, 10, -4 }, { -4715, 10, -4 }, { -1341, 10, -4 }, { -13, 10, -4 }, { 548, 10, -4 }, { -6584, 10, -4 }, { 11235, 10, -4 }, { -17249, 10, -4 }, { -7838, 10, -4 }, { -15322, 10, -4 }, { -11802, 10, -4 }, { -5369, 10, -4 }, { 10755, 10, -4 }, { -12936, 10, -4 }, { -7416, 10, -4 }, { 2575, 10, -4 }, { 594, 10, -4 }, { -17327, 10, -4 }, { -2834, 10, -4 }, { -4805, 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 "01C94F9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 245085, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50802, 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 { "10219947 1 18272653424285787215", "11132069 177 18342733035607608910", "11471102 20 18411696565048665157", "12032990 46 18412272717900456774", "12500047 106 17603581929020327747", "13221675 6 18413107260100187174", "13380535 76 18413952788847899142", "14252887 29 18059305291796626679", "14911166 2 18342740723662379060", "14943859 89 18410293640183837902", "14993402 34 18202560683370299935", "15775835 57 18407758136152532159", "16945 1 18343027683359630356", "17846911 113 18413384328672502160", "193761 8 17764868391559916492", "20201158 50 18334577910841209195", "20279233 1 17968100802741975843", "20588541 1 18342742918374816934", "20645477 70 18338510816657910759", "21256008 23 18341058479314045145", "21501502 16 18051978318012717902", "2334 1 17908702074668247564", "23402539 116 18201992218794908758", "23402655 69 18269261388682188253", "23419403 2 15325237782557405991", "2748010 2 18126001817635395468", "3312278 4 18335424538952550473", "353137 74 18339080393671802024", "528886 8 18272365390983822638", "53655031 270 18410291368029963936", "537710 114 18411142441617313268", "53812653 166 18412259562420760922", "53812653 8 18340205194093273668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 647, 10, -2 }, { 185, 10, -2 }, { 82, 10, -2 }, { 138, 10, -2 }, { 11, 10, -2 }, { -7, 10, -2 }, { 1, 10, 0 }, { 51, 10, -2 }, { -21, 10, -2 }, { -24, 10, -2 }, { 22, 10, -2 }, { -1, 10, -1 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 53542, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 156, 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 "2010.05.05" }, value ivec { 1, 17, 14, 13, 12, 15, 8, 2, 16, 7, 11, 4, 10, 3, 9, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.34", "10 0.34", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }