PC-Compounds ::= { { id { id cid 54684098 }, 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 }, element { o, o, n, 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, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 9, 34, 11, 11, 12, 26, 5, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 11, 13, 24, 25, 10, 12, 14, 15, 27, 28, 29, 16, 30, 17, 31, 17, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, 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, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -1531, 10, -4 }, { -7127, 10, -4 }, { 11897, 10, -4 }, { -30308, 10, -4 }, { -18819, 10, -4 }, { -31482, 10, -4 }, { -5309, 10, -4 }, { -43303, 10, -4 }, { 2197, 10, -4 }, { 15488, 10, -4 }, { -385, 10, -4 }, { 19928, 10, -4 }, { -4478, 10, -3 }, { 24046, 10, -4 }, { 32364, 10, -4 }, { 36494, 10, -4 }, { 4063, 10, -3 }, { -29292, 10, -4 }, { -39658, 10, -4 }, { -20509, 10, -4 }, { -19154, 10, -4 }, { -22322, 10, -4 }, { -32725, 10, -4 }, { -41944, 10, -4 }, { -52566, 10, -4 }, { 15435, 10, -4 }, { -4649, 10, -3 }, { -53282, 10, -4 }, { -35798, 10, -4 }, { 2115, 10, -3 }, { 357, 10, -2 }, { 42949, 10, -4 }, { 50296, 10, -4 }, { -10635, 10, -4 } }, y { { -1389, 10, -3 }, { 28471, 10, -4 }, { 16387, 10, -4 }, { 8084, 10, -4 }, { 1031, 10, -3 }, { -644, 10, -3 }, { 7588, 10, -4 }, { -8213, 10, -4 }, { -3358, 10, -4 }, { -4944, 10, -4 }, { 18398, 10, -4 }, { 512, 10, -3 }, { -22689, 10, -4 }, { -1581, 10, -3 }, { 4293, 10, -4 }, { -16661, 10, -4 }, { -6647, 10, -4 }, { 14677, 10, -4 }, { 10977, 10, -4 }, { 4282, 10, -4 }, { 20675, 10, -4 }, { -953, 10, -3 }, { -13028, 10, -4 }, { -1866, 10, -4 }, { -5007, 10, -4 }, { 23525, 10, -4 }, { -29254, 10, -4 }, { -23726, 10, -4 }, { -26132, 10, -4 }, { -23833, 10, -4 }, { 12134, 10, -4 }, { -25186, 10, -4 }, { -7337, 10, -4 }, { -12575, 10, -4 } }, z { { -18047, 10, -4 }, { 3523, 10, -4 }, { 7301, 10, -4 }, { -4012, 10, -4 }, { -13798, 10, -4 }, { 723, 10, -4 }, { -7749, 10, -4 }, { 1026, 10, -3 }, { -9969, 10, -4 }, { -3726, 10, -4 }, { 1407, 10, -4 }, { 497, 10, -3 }, { 14671, 10, -4 }, { -6091, 10, -4 }, { 11333, 10, -4 }, { 235, 10, -4 }, { 8969, 10, -4 }, { 469, 10, -3 }, { -8976, 10, -4 }, { -22787, 10, -4 }, { -17408, 10, -4 }, { 5881, 10, -4 }, { -7956, 10, -4 }, { 19094, 10, -4 }, { 5351, 10, -4 }, { 13609, 10, -4 }, { 608, 10, -3 }, { 21485, 10, -4 }, { 19896, 10, -4 }, { -12838, 10, -4 }, { 18082, 10, -4 }, { -1681, 10, -4 }, { 13866, 10, -4 }, { -21113, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034269C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 318008, 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 { 35545, 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 { "11132069 177 17488442144784730260", "11471102 22 18272931635166538977", "11543360 7 16950569848359201086", "11578080 2 15720214223521839781", "11796584 16 17603579734250049691", "12251169 10 18130787893040807095", "12363563 72 17968668219530216851", "12633257 1 18269850842673084267", "12824470 246 17313653867727835786", "12892183 10 17917998290993997467", "13103583 49 18200333051638614459", "13140716 1 17914309507045479528", "14252887 29 18131072614886322862", "14787075 74 18115870861730954008", "14790565 3 17618783999771629328", "15163728 17 12606850330963151192", "15209294 21 16056871429598692162", "15309172 13 17703496719098880590", "15422964 175 18411139099837065447", "16945 1 17915434204361693500", "17844478 74 18271236123859562780", "20261772 1 18059852900016291839", "20671657 53 16660364805053122447", "21029758 27 18341045238431401764", "21452121 199 17604717810309808341", "231179 274 10519987066896876390", "23184049 59 17917990572594991615", "2334 1 17552321756304060748", "23382010 3 11314317182316024861", "23493267 7 17973426729134025948", "23559900 14 18116991088118237630", "26918003 58 18262789670991970384", "2748010 2 17700116713440084412", "5104073 3 18056467354260829522", "568465 68 18131634486945059443", "5902787 121 18186237329349305521", "8809292 202 18266457599085928285" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33313, 10, -2 }, { 775, 10, -2 }, { 231, 10, -2 }, { 137, 10, -2 }, { 373, 10, -2 }, { 4, 10, -1 }, { 21, 10, -2 }, { -555, 10, -2 }, { -352, 10, -2 }, { 112, 10, -2 }, { -47, 10, -2 }, { 3, 10, -1 }, { -27, 10, -2 }, { 149, 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 { 699945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1866, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 20, 18, 11, 10, 15, 19, 3, 13, 17, 4, 2, 8, 9, 6, 12, 16, 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 { "19", "1 -0.53", "10 0.03", "11 0.62", "12 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "26 0.37", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "5 0.14", "7 -0.12", "9 0.05" } }, { 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 { 4, 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 { "7", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 3 donor", "4 4 5 6 8 hydrophobe", "6 10 12 14 15 16 17 rings", "6 3 7 9 10 11 12 rings" } } }, count { heavy-atom 17, 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 15 } } }