PC-Compounds ::= { { id { id cid 100064 }, 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, 52, 53, 54, 55, 56 }, element { o, o, o, o, o, o, o, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 22, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 28, 19, 29, 21, 30, 26, 31, 22, 23, 25, 9, 23, 37, 10, 13, 32, 11, 33, 34, 12, 35, 36, 14, 16, 15, 18, 15, 17, 20, 19, 25, 21, 22, 38, 21, 24, 39, 26, 27, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 13, below 32, parity any, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 258, 10, -3 }, { 44943, 10, -4 }, { 29816, 10, -4 }, { -55218, 10, -4 }, { -49589, 10, -4 }, { 1764, 10, -4 }, { 44452, 10, -4 }, { 249, 10, -4 }, { -9024, 10, -4 }, { -1886, 10, -4 }, { 4486, 10, -4 }, { 11194, 10, -4 }, { -17756, 10, -4 }, { 3427, 10, -4 }, { -11428, 10, -4 }, { 25144, 10, -4 }, { 9799, 10, -4 }, { -30395, 10, -4 }, { 31348, 10, -4 }, { -17996, 10, -4 }, { 23697, 10, -4 }, { -41073, 10, -4 }, { 4811, 10, -4 }, { -32107, 10, -4 }, { 3361, 10, -3 }, { -42357, 10, -4 }, { 14119, 10, -4 }, { 241, 10, -4 }, { 52117, 10, -4 }, { 31928, 10, -4 }, { -609, 10, -2 }, { -15372, 10, -4 }, { -9117, 10, -4 }, { 5885, 10, -4 }, { -3383, 10, -4 }, { 10909, 10, -4 }, { 3441, 10, -4 }, { -33661, 10, -4 }, { -12281, 10, -4 }, { -34379, 10, -4 }, { 30083, 10, -4 }, { 22032, 10, -4 }, { 8502, 10, -4 }, { 18713, 10, -4 }, { -6042, 10, -4 }, { 9685, 10, -4 }, { -5007, 10, -4 }, { 62812, 10, -4 }, { 49768, 10, -4 }, { 49826, 10, -4 }, { 36876, 10, -4 }, { 22386, 10, -4 }, { 3838, 10, -3 }, { -71067, 10, -4 }, { -55273, 10, -4 }, { -61555, 10, -4 } }, y { { 20843, 10, -4 }, { 9375, 10, -4 }, { 2326, 10, -3 }, { 15948, 10, -4 }, { -2897, 10, -4 }, { -45088, 10, -4 }, { -333, 10, -3 }, { -21907, 10, -4 }, { -21219, 10, -4 }, { -22987, 10, -4 }, { -106, 10, -2 }, { -1425, 10, -4 }, { -8728, 10, -4 }, { 5809, 10, -4 }, { 4337, 10, -4 }, { -164, 10, -4 }, { 14058, 10, -4 }, { -10548, 10, -4 }, { 8148, 10, -4 }, { 1561, 10, -3 }, { 15228, 10, -4 }, { -598, 10, -4 }, { -3384, 10, -3 }, { 17734, 10, -4 }, { -7573, 10, -4 }, { 11265, 10, -4 }, { -31698, 10, -4 }, { 14175, 10, -4 }, { 244, 10, -4 }, { 3686, 10, -3 }, { 9707, 10, -4 }, { -3014, 10, -3 }, { -27016, 10, -4 }, { -30678, 10, -4 }, { -4829, 10, -4 }, { -13676, 10, -4 }, { -13306, 10, -4 }, { -20663, 10, -4 }, { 24656, 10, -4 }, { 26413, 10, -4 }, { -17434, 10, -4 }, { -24661, 10, -4 }, { -27727, 10, -4 }, { -41202, 10, -4 }, { 5342, 10, -4 }, { 1129, 10, -3 }, { 2108, 10, -3 }, { 1891, 10, -4 }, { -10126, 10, -4 }, { 2042, 10, -4 }, { 41947, 10, -4 }, { 41849, 10, -4 }, { 37496, 10, -4 }, { 13546, 10, -4 }, { 12038, 10, -4 }, { -115, 10, -3 } }, z { { -15404, 10, -4 }, { 2969, 10, -4 }, { -15231, 10, -4 }, { 5224, 10, -4 }, { -14318, 10, -4 }, { -9958, 10, -4 }, { 25809, 10, -4 }, { -8577, 10, -4 }, { 2555, 10, -4 }, { 1615, 10, -3 }, { 22582, 10, -4 }, { 127, 10, -2 }, { 1034, 10, -4 }, { 3407, 10, -4 }, { 3448, 10, -4 }, { 12507, 10, -4 }, { -5996, 10, -4 }, { -3216, 10, -4 }, { 3182, 10, -4 }, { 6792, 10, -4 }, { -606, 10, -3 }, { -575, 10, -3 }, { -13834, 10, -4 }, { 8639, 10, -4 }, { 21823, 10, -4 }, { 3031, 10, -4 }, { -25467, 10, -4 }, { -27773, 10, -4 }, { -5288, 10, -4 }, { -11524, 10, -4 }, { 16543, 10, -4 }, { 1567, 10, -4 }, { 23371, 10, -4 }, { 15113, 10, -4 }, { 2765, 10, -3 }, { 30876, 10, -4 }, { -12922, 10, -4 }, { -5626, 10, -4 }, { 8951, 10, -4 }, { 1483, 10, -3 }, { 25212, 10, -4 }, { -22717, 10, -4 }, { -33967, 10, -4 }, { -28315, 10, -4 }, { -26298, 10, -4 }, { -325, 10, -2 }, { -34432, 10, -4 }, { -3721, 10, -4 }, { -2689, 10, -4 }, { -15839, 10, -4 }, { -19843, 10, -4 }, { -9557, 10, -4 }, { -2705, 10, -4 }, { 17814, 10, -4 }, { 25653, 10, -4 }, { 15213, 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 "000186E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1468434, 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 { 55868, 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 { "11112662 9 18409732867467469766", "11370993 70 18130792282608095206", "11488393 25 18048588223159628534", "12236239 1 18335138700247168089", "12422481 6 18051669080557875610", "12788726 201 17762330714360210886", "13140716 1 17387416951052499480", "133893 2 17842023012309130771", "13583140 156 17095238146903226753", "14863182 85 18342463595308583779", "14955137 171 18114196215138036801", "16752209 62 18200591530875059947", "17349148 13 18410853257205766337", "17980427 26 16914780753259272706", "18681886 176 18341047506031722440", "20691752 17 17970073244592067779", "21033648 144 18114460171186013061", "22182313 1 17975690589875066725", "23419403 2 17623839133165084318", "23559900 14 18131638880812972532", "23598288 3 18048322437645579330", "35225 105 17130429214788265774", "404807 14 16764538876373471534", "5081480 168 17840312112445069541", "5265222 85 18130235973111957060", "59755656 215 18270405962494754477", "6287921 2 18127691526600122279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5919, 10, -1 }, { 927, 10, -2 }, { 377, 10, -2 }, { 233, 10, -2 }, { 77, 10, -1 }, { 271, 10, -2 }, { -16, 10, -2 }, { -55, 10, -1 }, { 258, 10, -2 }, { -18, 10, -1 }, { -258, 10, -2 }, { -143, 10, -2 }, { 72, 10, -2 }, { -131, 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 { 1270255, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3226, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 12, 7, 9, 13, 6, 2, 10, 4, 8, 3, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "11 0.14", "12 -0.14", "13 -0.14", "14 0.03", "15 -0.03", "16 0.09", "17 0.08", "18 -0.14", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.54", "23 0.57", "24 -0.15", "25 0.42", "26 0.09", "27 0.06", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "37 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.06", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.73", "9 0.44" } }, { 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 { 76, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 12 14 16 17 19 21 rings", "7 13 15 18 20 22 24 26 rings", "7 9 10 11 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }