PC-Compounds ::= { { id { id cid 72378 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 21, 21 }, aid2 { 9, 35, 14, 36, 19, 21, 20, 21, 6, 10, 13, 7, 8, 22, 9, 12, 23, 11, 16, 14, 24, 11, 25, 26, 27, 28, 15, 17, 15, 29, 30, 16, 31, 18, 32, 19, 33, 20, 34, 20, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 16, bottom 9, below 31, 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, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -11415, 10, -4 }, { -30499, 10, -4 }, { 40171, 10, -4 }, { 46367, 10, -4 }, { -13895, 10, -4 }, { -16817, 10, -4 }, { -8569, 10, -4 }, { -31433, 10, -4 }, { -1365, 10, -3 }, { -25123, 10, -4 }, { -37429, 10, -4 }, { 6173, 10, -4 }, { -605, 10, -4 }, { -28871, 10, -4 }, { 9908, 10, -4 }, { -37047, 10, -4 }, { 16148, 10, -4 }, { 2345, 10, -3 }, { 29334, 10, -4 }, { 32879, 10, -4 }, { 50922, 10, -4 }, { -14882, 10, -4 }, { -1043, 10, -3 }, { -8062, 10, -4 }, { -24033, 10, -4 }, { -26153, 10, -4 }, { -4458, 10, -3 }, { -42291, 10, -4 }, { 2307, 10, -4 }, { -604, 10, -4 }, { -33262, 10, -4 }, { -47686, 10, -4 }, { 13747, 10, -4 }, { 26431, 10, -4 }, { -14312, 10, -4 }, { -26209, 10, -4 }, { 56758, 10, -4 }, { 57421, 10, -4 } }, y { { -18541, 10, -4 }, { -26628, 10, -4 }, { -15661, 10, -4 }, { 7513, 10, -4 }, { 1864, 10, -3 }, { 6057, 10, -4 }, { -5173, 10, -4 }, { 4391, 10, -4 }, { -18525, 10, -4 }, { 27328, 10, -4 }, { 1801, 10, -3 }, { -1576, 10, -4 }, { 23304, 10, -4 }, { -20403, 10, -4 }, { 12246, 10, -4 }, { -7674, 10, -4 }, { -11427, 10, -4 }, { 15856, 10, -4 }, { -7416, 10, -4 }, { 5808, 10, -4 }, { -6131, 10, -4 }, { 6982, 10, -4 }, { -5558, 10, -4 }, { -26942, 10, -4 }, { 31254, 10, -4 }, { 35788, 10, -4 }, { 20441, 10, -4 }, { 18737, 10, -4 }, { 31529, 10, -4 }, { 27059, 10, -4 }, { -27057, 10, -4 }, { -8487, 10, -4 }, { -21936, 10, -4 }, { 26241, 10, -4 }, { -27174, 10, -4 }, { -35345, 10, -4 }, { -854, 10, -3 }, { -7037, 10, -4 } }, z { { -17114, 10, -4 }, { 12446, 10, -4 }, { 1543, 10, -4 }, { -652, 10, -4 }, { 3512, 10, -4 }, { -3304, 10, -4 }, { 296, 10, -3 }, { -1365, 10, -4 }, { -3007, 10, -4 }, { -179, 10, -4 }, { 469, 10, -4 }, { 1533, 10, -4 }, { -37, 10, -3 }, { -315, 10, -4 }, { 492, 10, -4 }, { 58, 10, -4 }, { 2084, 10, -4 }, { -395, 10, -4 }, { 1245, 10, -4 }, { 24, 10, -4 }, { 334, 10, -4 }, { -14114, 10, -4 }, { 13813, 10, -4 }, { 1227, 10, -4 }, { -10375, 10, -4 }, { 6689, 10, -4 }, { -7442, 10, -4 }, { 10256, 10, -4 }, { 6267, 10, -4 }, { -10687, 10, -4 }, { -784, 10, -3 }, { 2086, 10, -4 }, { 321, 10, -3 }, { -1392, 10, -4 }, { -20523, 10, -4 }, { 12015, 10, -4 }, { -8627, 10, -4 }, { 9113, 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 "00011ABA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 570509, 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 { 61269, 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 { "10062212 137 18408877439052885642", "10319926 262 18197473205305386626", "10411042 1 18122343746893153051", "10493431 412 18126011473123414505", "10616163 171 18411420605058142086", "10906281 52 18270133331378062509", "10967382 1 18194964041485644657", "11578080 2 17344892217270500521", "11680986 33 18267857466504038609", "12011746 2 18410848846559105789", "12553582 1 18051122897939973243", "13140716 1 18411986887853470337", "13221675 6 18410571790628969162", "138480 1 16320903414987173641", "14790565 3 17979643329255096545", "15042514 8 18409173212239377921", "15196674 1 18410573976957330832", "15209289 33 18113621204794999186", "15442244 35 18409728431008975696", "15536298 74 18341891918134792664", "16752209 62 18341879788862136711", "16945 1 18408322160037597001", "17492 89 18409168831289015522", "17804303 29 18342177769160977400", "19591789 44 17689155608496371882", "200 152 18059849571701279045", "20510252 161 18200876175717106889", "20602899 9 16343690033263516767", "20775438 99 16689586723654928687", "21267235 1 18410019852781998627", "21634736 98 18336549429705732348", "221490 88 18336270162289314888", "22182313 1 18059030383730206911", "2334 1 18266738163260325857", "23402539 116 18272359846128387301", "23557571 272 18343591724419432716", "23559900 14 18270114605399578266", "2748010 2 18124020493498205353", "335352 9 18266740190553676100", "34934 24 18335133151069975408", "350125 39 18411141342232357409", "4214541 1 18410292484790201496", "474 4 17386576885466524756", "4921388 177 16371016242629322451", "5104073 3 18411416211649289136", "54173680 148 18409450314664977129", "559249 180 18265327310049764634", "58051976 100 18409451375506321980", "69090 78 18341045216402456364", "7097593 13 17827060832514474650", "8809292 202 18335140907733413283", "90525 40 18272932730262003999", "9709674 26 18341898446237201902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40371, 10, -2 }, { 816, 10, -2 }, { 284, 10, -2 }, { 78, 10, -2 }, { 737, 10, -2 }, { 2, 10, -1 }, { -11, 10, -2 }, { -1, 10, 0 }, { 37, 10, -2 }, { -25, 10, -1 }, { 12, 10, -2 }, { -32, 10, -2 }, { -35, 10, -2 }, { 9, 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 { 911481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2127, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.68", "10 0.27", "11 0.14", "12 -0.14", "13 0.41", "14 0.42", "15 -0.14", "16 -0.29", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 0.08", "21 0.56", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.36", "5 -0.81", "6 0.41", "7 0.14", "8 -0.28", "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 { 16, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 3 4 19 20 21 rings", "5 5 6 8 10 11 rings", "6 12 15 17 18 19 20 rings", "6 5 6 7 12 13 15 rings", "6 6 7 8 9 14 16 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }