PC-Compounds ::= { { id { id cid 2690 }, 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 }, element { cl, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 15, 20, 5, 8, 11, 8, 12, 12, 10, 11, 11, 25, 26, 9, 10, 13, 14, 15, 16, 21, 17, 22, 18, 17, 23, 19, 24, 20, 27, 28 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 43434, 10, -4 }, { -42994, 10, -4 }, { -1654, 10, -4 }, { -7631, 10, -4 }, { -15075, 10, -4 }, { 19709, 10, -4 }, { 771, 10, -4 }, { 2702, 10, -4 }, { 16957, 10, -4 }, { 25144, 10, -4 }, { 6751, 10, -4 }, { -1819, 10, -3 }, { 22542, 10, -4 }, { 39026, 10, -4 }, { -32171, 10, -4 }, { 36412, 10, -4 }, { 44625, 10, -4 }, { -36119, 10, -4 }, { -50271, 10, -4 }, { -53967, 10, -4 }, { 16134, 10, -4 }, { 4557, 10, -3 }, { 5545, 10, -3 }, { -2971, 10, -3 }, { 6325, 10, -4 }, { -9318, 10, -4 }, { -56943, 10, -4 }, { -63485, 10, -4 } }, y { { -32721, 10, -4 }, { 3709, 10, -4 }, { 12537, 10, -4 }, { -8549, 10, -4 }, { 1316, 10, -3 }, { 21839, 10, -4 }, { 36015, 10, -4 }, { -44, 10, -3 }, { -2801, 10, -4 }, { 8703, 10, -4 }, { 23685, 10, -4 }, { 163, 10, -4 }, { -15587, 10, -4 }, { 7074, 10, -4 }, { -4509, 10, -4 }, { -17005, 10, -4 }, { -572, 10, -3 }, { -17688, 10, -4 }, { -17557, 10, -4 }, { -4308, 10, -4 }, { -24373, 10, -4 }, { 15755, 10, -4 }, { -674, 10, -3 }, { -26397, 10, -4 }, { 44502, 10, -4 }, { 37104, 10, -4 }, { -26054, 10, -4 }, { 8, 10, -2 } }, z { { 14, 10, -4 }, { 17, 10, -4 }, { -5, 10, -4 }, { -25, 10, -4 }, { 5, 10, -4 }, { -3, 10, -4 }, { 6, 10, -4 }, { -17, 10, -4 }, { -13, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { -14, 10, -4 }, { -8, 10, -4 }, { 1, 10, -3 }, { -1, 10, -3 }, { 7, 10, -4 }, { 16, 10, -4 }, { -15, 10, -4 }, { 1, 10, -3 }, { 27, 10, -4 }, { -13, 10, -4 }, { 19, 10, -4 }, { 29, 10, -4 }, { -31, 10, -4 }, { 7, 10, -4 }, { 6, 10, -4 }, { 15, 10, -4 }, { 48, 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 "00000A8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 359906, 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 { 40757, 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 { "10411042 1 18338798897368201254", "10622 236 17700669991143785863", "10906281 52 18189350111677625008", "10967382 1 18338516456049768036", "11471102 20 18337670935496988653", "11796584 16 17530961397634565947", "11806522 49 18408604781380101058", "12032990 46 18410293588227369070", "12107183 9 18126013663508658817", "12236239 1 17775007920614615763", "12403259 327 15195274327049397678", "12553582 1 18341319050938504238", "13140716 1 17909258431941977704", "13167823 11 18341611559818170815", "13533116 47 18268431407711163595", "13544653 18 18334583420872975178", "138480 1 18338797926310200328", "13911852 28 18340200791573012615", "13955234 65 18053666051572174217", "14252887 29 17988934370334326758", "14790565 3 17688595278737739292", "14863182 85 18410580621662180254", "14866123 147 17835805201202721497", "15042514 8 18051412868552074784", "15196674 1 18410573955091961319", "15352361 1 18410573955182041362", "15442244 35 18412548704246618713", "15885798 251 18410011000896359304", "15927050 60 17621037994909058764", "17492 89 18194398888816036818", "18186145 218 17604138324832530299", "18222031 100 18202563973093994950", "200 152 18273495697748572691", "20645477 70 18334573594008797027", "20832881 197 18333732382057178691", "21065198 57 18337954618783072275", "21250096 35 18412261735653230515", "21267235 1 18411708668773167126", "21279426 13 18262794048122723701", "21478907 32 18265895752775357304", "221357 26 18335410275920074709", "221490 88 18191030199514370339", "22182313 1 18264745762318499396", "22224240 67 17985815155174159768", "2255824 54 18122064466264617380", "22950370 63 18410860940622774887", "23402539 116 18341888580422879879", "23559900 14 18338231669236534531", "2871803 45 18259983743230465498", "3004659 81 18113618950422783302", "3091708 16 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10, -2 }, { -1, 10, -2 }, { -243, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 858169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2044, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.18", "11 0.51", "12 0.52", "13 -0.15", "14 -0.15", "15 0.14", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.01", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "3 0.56", "4 -0.57", "5 -0.71", "6 -0.63", "7 -0.85", "8 0.13", "9 0.05" } }, { 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 { 1, 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 { "8", "1 2 acceptor", "1 7 donor", "3 4 5 12 cation", "4 3 6 7 11 cation", "5 2 15 18 19 20 rings", "5 3 4 5 8 12 rings", "6 3 6 8 9 10 11 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }