PC-Compounds ::= { { id { id cid 198695 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 12, 14, 6, 7, 12, 5, 14, 30, 11, 12, 15, 8, 16, 17, 9, 18, 19, 10, 20, 21, 10, 22, 23, 24, 25, 13, 26, 27, 14, 28, 29 }, order { double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 12, bottom 11, below 15, 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, 30 }, conformers { { x { { -4651, 10, -4 }, { -43563, 10, -4 }, { 1194, 10, -3 }, { -22447, 10, -4 }, { -10184, 10, -4 }, { 21647, 10, -4 }, { 1667, 10, -3 }, { 34725, 10, -4 }, { 29666, 10, -4 }, { 40209, 10, -4 }, { -14291, 10, -4 }, { -786, 10, -4 }, { -26586, 10, -4 }, { -3235, 10, -3 }, { -606, 10, -3 }, { 2337, 10, -3 }, { 17621, 10, -4 }, { 9505, 10, -4 }, { 18198, 10, -4 }, { 42119, 10, -4 }, { 32996, 10, -4 }, { 27671, 10, -4 }, { 335, 10, -2 }, { 49106, 10, -4 }, { 43332, 10, -4 }, { -6861, 10, -4 }, { -17255, 10, -4 }, { -23802, 10, -4 }, { -33793, 10, -4 }, { -23684, 10, -4 } }, y { { -17789, 10, -4 }, { -5321, 10, -4 }, { -1762, 10, -4 }, { -2386, 10, -4 }, { 4351, 10, -4 }, { -11333, 10, -4 }, { 12128, 10, -4 }, { -10809, 10, -4 }, { 13106, 10, -4 }, { 3436, 10, -4 }, { 14564, 10, -4 }, { -6109, 10, -4 }, { 8409, 10, -4 }, { -485, 10, -4 }, { 879, 10, -3 }, { -8707, 10, -4 }, { -21509, 10, -4 }, { 18829, 10, -4 }, { 15514, 10, -4 }, { -17443, 10, -4 }, { -14462, 10, -4 }, { 10746, 10, -4 }, { 23363, 10, -4 }, { 3709, 10, -4 }, { 6621, 10, -4 }, { 17072, 10, -4 }, { 23883, 10, -4 }, { 2205, 10, -4 }, { 16032, 10, -4 }, { -8278, 10, -4 } }, z { { 375, 10, -4 }, { 27, 10, -3 }, { -2389, 10, -4 }, { 995, 10, -3 }, { 6742, 10, -4 }, { -774, 10, -3 }, { -1826, 10, -4 }, { 111, 10, -4 }, { 6133, 10, -4 }, { 767, 10, -4 }, { -3693, 10, -4 }, { 1297, 10, -4 }, { -1037, 10, -3 }, { 373, 10, -4 }, { 15848, 10, -4 }, { -18245, 10, -4 }, { -7527, 10, -4 }, { 2911, 10, -4 }, { -12138, 10, -4 }, { -4506, 10, -4 }, { 10311, 10, -4 }, { 16662, 10, -4 }, { 5777, 10, -4 }, { 7156, 10, -4 }, { -9253, 10, -4 }, { -11291, 10, -4 }, { 1288, 10, -4 }, { -18947, 10, -4 }, { -13425, 10, -4 }, { 18126, 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 "0003082700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 25689, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "10608611 8 18409444778341817428", "12032990 46 18408045099833468993", "12251169 10 18409441514698974360", "124424 183 18114460076859671466", "12932764 1 18260834765119353978", "13380535 76 18342739650063245926", "13581323 91 18333167284530210790", "13690532 89 18410855430427647482", "14115302 16 11599726220231484216", "14144814 61 18341334414067728640", "14325111 11 18410573963766473844", "14897335 6 18272086149590442498", "14993402 34 14129062512489162195", "15219456 202 18409727344028964901", "15775835 57 18060419148667925332", "16945 1 18343589525311754932", "17802600 8 18410289203356020616", "18175812 5 18261116287641203359", "18186145 218 18271249326383172388", "19422 9 17346323678583726455", "200 152 17989200434836393501", "20201158 50 18412829079463541330", "20279233 1 18187368731209370842", "20528008 55 18411981390215872082", "20645477 70 18271241612590578982", "20715346 28 18260834799700488968", "21639500 275 17988067985247122096", "23402539 116 18410000044556197661", "23402655 69 18201717323370842556", "23557571 272 18113335289354945349", "23559900 14 18187360991884161578", "2748010 2 18336548200996913116", "3286 77 18341892974316893924", "57812782 119 18187082853653824256", "69090 78 18341609347424547775", "74978 22 14129356112232408860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26641, 10, -2 }, { 704, 10, -2 }, { 149, 10, -2 }, { 86, 10, -2 }, { 39, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { 17, 10, -2 }, { 3, 10, -2 }, { -54, 10, -2 }, { -9, 10, -2 }, { 21, 10, -2 }, { -7, 10, -2 }, { 55, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 547856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1531, 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, 11, 8, 10, 5, 12, 4, 6, 2, 9, 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 { "11", "1 -0.57", "12 0.57", "13 0.06", "14 0.57", "2 -0.57", "3 -0.66", "30 0.37", "4 -0.73", "5 0.36", "6 0.3", "7 0.3" } }, { 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 { 4, 10, 0 } }, { 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 acceptor", "1 2 acceptor", "1 4 donor", "5 4 5 11 13 14 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }