PC-Compounds ::= { { id { id cid 121850 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 4, 5, 8, 10, 13, 27, 10, 14, 6, 9, 17, 7, 18, 19, 7, 11, 12, 10, 20, 21, 22, 23, 24, 15, 25, 16, 26, 14, 28, 29, 30, 31, 16, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 9, below 17, 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 }, conformers { { x { { -3031, 10, -4 }, { -3308, 10, -3 }, { -30125, 10, -4 }, { 9182, 10, -4 }, { 218, 10, -4 }, { 20422, 10, -4 }, { 15121, 10, -4 }, { -14716, 10, -4 }, { 10498, 10, -4 }, { -2613, 10, -3 }, { 34112, 10, -4 }, { 23296, 10, -4 }, { -4375, 10, -3 }, { -41602, 10, -4 }, { 42477, 10, -4 }, { 37108, 10, -4 }, { 8982, 10, -4 }, { -4388, 10, -4 }, { -2817, 10, -4 }, { -13249, 10, -4 }, { -17177, 10, -4 }, { 1931, 10, -4 }, { 19518, 10, -4 }, { 11153, 10, -4 }, { 38326, 10, -4 }, { 19147, 10, -4 }, { -31318, 10, -4 }, { -535, 10, -2 }, { -4285, 10, -3 }, { -39273, 10, -4 }, { -50555, 10, -4 }, { 53258, 10, -4 }, { 43783, 10, -4 } }, y { { 7157, 10, -4 }, { -5598, 10, -4 }, { 3539, 10, -4 }, { 14765, 10, -4 }, { -7244, 10, -4 }, { 4971, 10, -4 }, { -7855, 10, -4 }, { 10826, 10, -4 }, { 27219, 10, -4 }, { 2772, 10, -4 }, { 7054, 10, -4 }, { -18893, 10, -4 }, { -11818, 10, -4 }, { -6027, 10, -4 }, { -3994, 10, -4 }, { -16875, 10, -4 }, { 17536, 10, -4 }, { -12868, 10, -4 }, { -11484, 10, -4 }, { 9013, 10, -4 }, { 21408, 10, -4 }, { 33907, 10, -4 }, { 32875, 10, -4 }, { 24668, 10, -4 }, { 16959, 10, -4 }, { -28851, 10, -4 }, { -7158, 10, -4 }, { -896, 10, -3 }, { -22718, 10, -4 }, { -13962, 10, -4 }, { -77, 10, -3 }, { -2628, 10, -4 }, { -25348, 10, -4 } }, z { { -384, 10, -4 }, { 10578, 10, -4 }, { -10054, 10, -4 }, { 3366, 10, -4 }, { 766, 10, -4 }, { 1425, 10, -4 }, { -102, 10, -4 }, { 7503, 10, -4 }, { -5335, 10, -4 }, { 2387, 10, -4 }, { 1366, 10, -4 }, { -1765, 10, -4 }, { 3338, 10, -4 }, { -10728, 10, -4 }, { -399, 10, -4 }, { -196, 10, -3 }, { 1399, 10, -3 }, { -7419, 10, -4 }, { 10417, 10, -4 }, { 18213, 10, -4 }, { 6097, 10, -4 }, { -3981, 10, -4 }, { -2759, 10, -4 }, { -15978, 10, -4 }, { 2686, 10, -4 }, { -2872, 10, -4 }, { 20427, 10, -4 }, { 739, 10, -3 }, { 3385, 10, -4 }, { -1791, 10, -3 }, { -14211, 10, -4 }, { -514, 10, -4 }, { -3274, 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 "0001DBFA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 495165, 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 { 3053, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11471102 20 18410290345806654956", "11543360 7 16081383967719641534", "11769659 78 18272930483893640784", "11806522 49 18413669123426791594", "12032990 46 18410859824189558882", "12236239 1 17632579375023178027", "13296908 3 18336546027722108731", "13583140 156 14763487224491774002", "13705890 14 18333731321015425472", "13862211 1 18411416181874985754", "14251717 144 18411417328008443342", "14252887 29 17917999352019958046", "14289901 80 14692569935469814495", "14576447 43 18343577469064586598", "14787075 74 17559947900145252600", "15196674 1 18412546479121074530", "15375462 189 17846779632796677539", "15477762 27 18410574015247948708", "15757776 16 18408881807087347202", "15848700 24 18410289199250853500", "16945 1 18411706516788752056", "17357779 13 18187350022268864293", "18186145 218 17603305929636224689", "19433438 38 17967245386716363295", "200 152 18201714064054757831", "20281475 54 18339929195199781074", "20645477 70 18262513818512435637", "20671657 53 18408889524906227173", "21267235 1 18341903978250108918", "21501925 9 18412258415901843890", "221490 88 18190748724389999091", "2255824 54 18269840980948137316", "22646028 28 18201718448979198151", "23402539 116 18338232661753852778", "23402655 69 18341047432552697325", "23559900 14 18336541706884808416", "2748010 2 18267296535163952492", "2871803 45 18335136458026117998", "5104073 3 18343019943691582674", "7364860 26 18268431411426109536", "76465 3 18190172387461515610", "83771 10 18343019973587430849", "8809292 202 18187653556287420635", "9709674 26 18189055463941252603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31433, 10, -2 }, { 831, 10, -2 }, { 203, 10, -2 }, { 86, 10, -2 }, { 434, 10, -2 }, { 74, 10, -2 }, { 5, 10, -2 }, { -381, 10, -2 }, { 57, 10, -2 }, { -13, 10, -1 }, { 22, 10, -2 }, { 69, 10, -2 }, { 3, 10, -2 }, { 7, 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 { 674941, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 173, 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 "2012.02.08" }, value ivec { 1, 10, 11, 4, 3, 6, 9, 2, 8, 5, 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 { "20", "1 -0.81", "10 0.44", "11 -0.15", "12 -0.15", "13 0.37", "14 0.25", "15 -0.15", "16 -0.15", "2 -0.82", "25 0.15", "26 0.15", "27 0.4", "3 -0.7", "32 0.15", "33 0.15", "4 0.41", "5 0.41", "6 -0.14", "7 -0.14", "8 0.33" } }, { 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 { 32, 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 cation", "1 2 donor", "3 2 3 10 cation", "5 1 4 5 6 7 rings", "5 2 3 10 13 14 rings", "6 6 7 11 12 15 16 rings" } } }, count { heavy-atom 16, 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 1 } } }