PC-Compounds ::= { { id { id cid 70640533 }, 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 }, element { f, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 10, 13, 11, 26, 14, 28, 10, 15, 16, 16, 17, 15, 19, 18, 19, 18, 30, 31, 11, 20, 12, 21, 13, 22, 14, 23, 24, 25, 17, 27, 18, 29 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 2, top 5, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 23, parity clockwise, 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 }, conformers { { x { { -3365, 10, -3 }, { -20539, 10, -4 }, { -12162, 10, -4 }, { -38424, 10, -4 }, { 2331, 10, -4 }, { 16651, 10, -4 }, { 17934, 10, -4 }, { 41, 10, -1 }, { 4666, 10, -3 }, { -10833, 10, -4 }, { -17217, 10, -4 }, { -31772, 10, -4 }, { -33416, 10, -4 }, { -37253, 10, -4 }, { 14786, 10, -4 }, { 3971, 10, -4 }, { 23521, 10, -4 }, { 37091, 10, -4 }, { 31321, 10, -4 }, { -8651, 10, -4 }, { -15721, 10, -4 }, { -38735, 10, -4 }, { -40565, 10, -4 }, { -29597, 10, -4 }, { -46839, 10, -4 }, { -17418, 10, -4 }, { -4367, 10, -4 }, { -40901, 10, -4 }, { 3481, 10, -3 }, { 43769, 10, -4 }, { 5646, 10, -3 } }, y { { -20858, 10, -4 }, { 5047, 10, -4 }, { -22696, 10, -4 }, { 25788, 10, -4 }, { 2781, 10, -4 }, { 19039, 10, -4 }, { -15422, 10, -4 }, { -8198, 10, -4 }, { 14167, 10, -4 }, { -4117, 10, -4 }, { -9875, 10, -4 }, { -10317, 10, -4 }, { 2431, 10, -4 }, { 14452, 10, -4 }, { -2778, 10, -4 }, { 15891, 10, -4 }, { 7464, 10, -4 }, { 439, 10, -3 }, { -1719, 10, -3 }, { -11766, 10, -4 }, { -3255, 10, -4 }, { -11496, 10, -4 }, { 1137, 10, -4 }, { 16679, 10, -4 }, { 12791, 10, -4 }, { -26183, 10, -4 }, { 22648, 10, -4 }, { 33309, 10, -4 }, { -27164, 10, -4 }, { 23568, 10, -4 }, { 11688, 10, -4 } }, z { { -4068, 10, -4 }, { -9667, 10, -4 }, { 11498, 10, -4 }, { -3589, 10, -4 }, { -1513, 10, -4 }, { 3736, 10, -4 }, { -5415, 10, -4 }, { -2036, 10, -4 }, { 4319, 10, -4 }, { -4186, 10, -4 }, { 8384, 10, -4 }, { 4396, 10, -4 }, { -3672, 10, -4 }, { 4832, 10, -4 }, { -2225, 10, -4 }, { 2099, 10, -4 }, { 1066, 10, -4 }, { 1092, 10, -4 }, { -5051, 10, -4 }, { -11738, 10, -4 }, { 16993, 10, -4 }, { 12733, 10, -4 }, { -11868, 10, -4 }, { 12331, 10, -4 }, { 9843, 10, -4 }, { 18898, 10, -4 }, { 3421, 10, -4 }, { 2056, 10, -4 }, { -7504, 10, -4 }, { 666, 10, -3 }, { 4271, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435E39500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 415344, 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 { 6658, 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 { "10608611 8 18411135865737435865", "1100329 8 16463893815130496145", "11471102 20 18342453734063685228", "11578080 2 16700583849639226865", "116883 192 17984148058890447124", "12500047 106 18410571786312889921", "13296908 3 18413109459223799430", "13544592 145 18194128425660141654", "13675066 3 18261403208525799033", "14115302 16 18042422269493574310", "15196674 1 18412263934945426982", "15219456 202 18410857667941890006", "15375358 24 18411417310944521258", "15442244 35 18269840817602015680", "16945 1 18120668078017865083", "18186145 218 18187363173373996814", "19049666 15 18409451388264460899", "200 152 17917142914166526047", "20201158 50 18409731789494345482", "20279233 1 18335704974584150610", "20645477 56 18408605855597016545", "20645477 70 17917993832923491254", "21421861 104 17752761338704377514", "21501502 16 18335989773723013293", "23402539 116 18187915222631784157", "23559900 14 18268427945872642302", "25 1 18263642862203593631", "296302 2 18413110571715138128", "335352 9 18195247719886002206", "34934 24 18341045238098637544", "4214541 1 18412263921844383661", "495365 180 17845917555593163552", "5104073 3 18411698781573537426", "69090 78 18342455937693261343", "81228 2 17911257026417270232", "8809292 202 18335706022360810162", "9709674 26 18410579525781082478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34122, 10, -2 }, { 82, 10, -1 }, { 23, 10, -1 }, { 82, 10, -2 }, { 179, 10, -2 }, { 8, 10, -2 }, { 5, 10, -2 }, { 151, 10, -2 }, { -3, 10, -2 }, { -96, 10, -2 }, { 17, 10, -2 }, { -27, 10, -2 }, { -16, 10, -2 }, { 75, 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 { 74358, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1874, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 18, 23, 22, 11, 20, 9, 6, 10, 14, 13, 28, 2, 24, 15, 27, 25, 3, 12, 16, 7, 26, 5, 8, 21, 4, 19, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.34", "10 0.54", "11 0.28", "12 0.34", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.56", "26 0.4", "27 0.15", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 3, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 8 19 cation", "5 2 10 11 12 13 rings", "5 5 6 15 16 17 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }