PC-Compounds ::= { { id { id cid 5354043 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 51, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 42, parity same, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, parity same, type planar } }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -78027, 10, -4 }, { 41499, 10, -4 }, { 51848, 10, -4 }, { 45451, 10, -4 }, { 28581, 10, -4 }, { 34929, 10, -4 }, { 25854, 10, -4 }, { 38031, 10, -4 }, { 48639, 10, -4 }, { 1942, 10, -3 }, { 13786, 10, -4 }, { 6096, 10, -4 }, { -3835, 10, -4 }, { 1352, 10, -4 }, { -16887, 10, -4 }, { -2261, 10, -3 }, { -35854, 10, -4 }, { -42608, 10, -4 }, { -33991, 10, -4 }, { -56078, 10, -4 }, { -65598, 10, -4 }, { 56748, 10, -4 }, { 59825, 10, -4 }, { 53091, 10, -4 }, { 40924, 10, -4 }, { 39916, 10, -4 }, { 2891, 10, -3 }, { 32635, 10, -4 }, { 31704, 10, -4 }, { 47085, 10, -4 }, { 58525, 10, -4 }, { 43096, 10, -4 }, { 5009, 10, -3 }, { 23802, 10, -4 }, { 6024, 10, -4 }, { 9617, 10, -4 }, { 16623, 10, -4 }, { 2511, 10, -4 }, { -6866, 10, -4 }, { 674, 10, -3 }, { 7988, 10, -4 }, { -24094, 10, -4 }, { -16123, 10, -4 }, { -42132, 10, -4 }, { -27095, 10, -4 }, { -40069, 10, -4 }, { -28245, 10, -4 }, { -60777, 10, -4 }, { -67331, 10, -4 }, { -62278, 10, -4 }, { -84138, 10, -4 } }, y { { -3602, 10, -4 }, { 2842, 10, -4 }, { -855, 10, -3 }, { -22306, 10, -4 }, { 374, 10, -4 }, { -2363, 10, -3 }, { -11588, 10, -4 }, { 3769, 10, -4 }, { 15918, 10, -4 }, { 11632, 10, -4 }, { -1471, 10, -3 }, { 10341, 10, -4 }, { 21116, 10, -4 }, { 3513, 10, -3 }, { 17866, 10, -4 }, { 4682, 10, -4 }, { 2638, 10, -4 }, { -10219, 10, -4 }, { -22538, 10, -4 }, { -10343, 10, -4 }, { 1178, 10, -4 }, { -7406, 10, -4 }, { -7924, 10, -4 }, { -30056, 10, -4 }, { -24028, 10, -4 }, { -25393, 10, -4 }, { -32548, 10, -4 }, { -5098, 10, -4 }, { 12467, 10, -4 }, { 4796, 10, -4 }, { 16657, 10, -4 }, { 24857, 10, -4 }, { 16347, 10, -4 }, { 21334, 10, -4 }, { -19657, 10, -4 }, { -5972, 10, -4 }, { -21564, 10, -4 }, { 472, 10, -4 }, { 42371, 10, -4 }, { 35955, 10, -4 }, { 38108, 10, -4 }, { 26022, 10, -4 }, { -3948, 10, -4 }, { 11496, 10, -4 }, { -21855, 10, -4 }, { -31531, 10, -4 }, { -24032, 10, -4 }, { -20018, 10, -4 }, { 5334, 10, -4 }, { 9047, 10, -4 }, { 396, 10, -3 } }, z { { 1673, 10, -4 }, { -5625, 10, -4 }, { -3521, 10, -4 }, { -411, 10, -3 }, { 2518, 10, -4 }, { 6797, 10, -4 }, { 8313, 10, -4 }, { -20663, 10, -4 }, { -1408, 10, -4 }, { 3341, 10, -4 }, { 16857, 10, -4 }, { 2338, 10, -4 }, { 3052, 10, -4 }, { 5122, 10, -4 }, { 1822, 10, -4 }, { -181, 10, -4 }, { -1273, 10, -4 }, { -3299, 10, -4 }, { -4253, 10, -4 }, { -4166, 10, -4 }, { -3336, 10, -4 }, { 6251, 10, -4 }, { -11032, 10, -4 }, { -2795, 10, -4 }, { -13942, 10, -4 }, { 16416, 10, -4 }, { 4648, 10, -4 }, { -24161, 10, -4 }, { -22789, 10, -4 }, { -26754, 10, -4 }, { -6102, 10, -4 }, { -4465, 10, -4 }, { 9449, 10, -4 }, { 5374, 10, -4 }, { 10935, 10, -4 }, { 21927, 10, -4 }, { 24938, 10, -4 }, { -235, 10, -4 }, { 5423, 10, -4 }, { 14621, 10, -4 }, { -3066, 10, -4 }, { 2373, 10, -4 }, { -65, 10, -3 }, { -82, 10, -3 }, { -12734, 10, -4 }, { -5754, 10, -4 }, { 4951, 10, -4 }, { -5947, 10, -4 }, { -13307, 10, -4 }, { 3467, 10, -4 }, { 184, 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 "0051B23B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 522113, 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 { 30446, 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 { "11135609 187 18048601709494659556", "11724838 91 10087629404305793457", "12516196 113 18272367590165489705", "12553582 1 18340471327504714863", "12592606 108 18343580764406984207", "12788726 201 18337951186866865505", "13533116 47 18201716310497123641", "14576447 43 18335703798163849738", "14617045 38 18334295383845697219", "15183329 4 18412257325634388701", "15188451 53 15482088584407122645", "15324115 91 16009017359353518475", "15342816 4 18342183249998274324", "15352361 1 18412823590426901639", "15537594 2 18410011070138452191", "17492 89 18124877859381279590", "17909252 39 18342177726860424226", "18915474 69 18409168788264735934", "19319366 153 18040427798034730219", "20157964 124 8935005875755456993", "20388580 30 18410859892609031020", "20403669 9 18201722846978119919", "221357 26 18335136479811911531", "2215653 11 18411408532564124991", "22393880 68 17969214543448736668", "22950370 63 18413390925721234825", "23016692 55 18343024389193684429", "23379529 103 18129670673564128614", "235170 7 16370999694257811727", "23559900 14 18199460134159242937", "23622692 118 18264768758237501258", "239999 70 18130227155217277676", "2871803 45 18260546714679497576", "3004659 81 18187362099801185530", "314173 41 18340486759174730781", "314194 84 18341333391765272315", "3421961 26 18270956950901303737", "351380 3 18343579655608927143", "4325135 7 18411420644203542820", "46194498 28 17386004018022050349", "463206 1 18336827584403990091", "465052 167 18201721764630543551", "5104073 3 17988637437854876840", "7970288 3 18343860017862729951", "960060 61 18187646920514994581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4263, 10, -1 }, { 1531, 10, -2 }, { 291, 10, -2 }, { 11, 10, -1 }, { 2434, 10, -2 }, { 105, 10, -2 }, { 17, 10, -2 }, { -652, 10, -2 }, { 343, 10, -2 }, { -139, 10, -2 }, { -56, 10, -2 }, { -114, 10, -2 }, { -2, 10, -1 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 849156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2529, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 21, 17, 11, 4, 9, 5, 8, 22, 18, 1, 14, 12, 13, 20, 19, 3, 6, 10, 16, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.29", "21 0.42", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.14", "51 0.4", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "6", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }