PC-Compounds ::= { { id { id cid 9555764 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { s, f, o, o, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 3, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 4, 12, 17, 25, 7, 16, 10, 11, 13, 19, 20, 48, 8, 9, 12, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 38, 39, 14, 40, 41, 15, 42, 43, 18, 19, 44, 45, 46, 21, 22, 20, 23, 47, 24, 26, 49, 27, 50, 25, 51, 28, 52, 28, 29, 54, 29, 55, 53, 56 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 4, top 12, bottom 17, below -1, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -43662, 10, -4 }, { 44086, 10, -4 }, { -34727, 10, -4 }, { -5528, 10, -3 }, { 4191, 10, -4 }, { 60708, 10, -4 }, { -24225, 10, -4 }, { -12729, 10, -4 }, { -19324, 10, -4 }, { 109, 10, -4 }, { -6282, 10, -4 }, { -30075, 10, -4 }, { 1673, 10, -3 }, { 28095, 10, -4 }, { 41134, 10, -4 }, { -39568, 10, -4 }, { -47285, 10, -4 }, { 45891, 10, -4 }, { 50263, 10, -4 }, { 5831, 10, -3 }, { -56549, 10, -4 }, { -40786, 10, -4 }, { 40992, 10, -4 }, { 66105, 10, -4 }, { 4868, 10, -3 }, { -59361, 10, -4 }, { -43599, 10, -4 }, { 61041, 10, -4 }, { -52887, 10, -4 }, { -10727, 10, -4 }, { -15284, 10, -4 }, { -26855, 10, -4 }, { -17574, 10, -4 }, { 7519, 10, -4 }, { -1181, 10, -4 }, { -8005, 10, -4 }, { -3072, 10, -4 }, { -22437, 10, -4 }, { -33415, 10, -4 }, { 19473, 10, -4 }, { 15612, 10, -4 }, { 29259, 10, -4 }, { 26159, 10, -4 }, { -32149, 10, -4 }, { -44577, 10, -4 }, { -47377, 10, -4 }, { 50397, 10, -4 }, { 68985, 10, -4 }, { -61672, 10, -4 }, { -33527, 10, -4 }, { 31372, 10, -4 }, { 75729, 10, -4 }, { 66844, 10, -4 }, { -6658, 10, -3 }, { -38554, 10, -4 }, { -55073, 10, -4 } }, y { { 5224, 10, -4 }, { -33967, 10, -4 }, { 29319, 10, -4 }, { 12734, 10, -4 }, { 20196, 10, -4 }, { 8657, 10, -4 }, { 20477, 10, -4 }, { 21617, 10, -4 }, { 25041, 10, -4 }, { 14891, 10, -4 }, { 18217, 10, -4 }, { 6324, 10, -4 }, { 14039, 10, -4 }, { 17227, 10, -4 }, { 11216, 10, -4 }, { 26004, 10, -4 }, { -12298, 10, -4 }, { -1573, 10, -4 }, { 17358, 10, -4 }, { -2986, 10, -4 }, { -16165, 10, -4 }, { -21753, 10, -4 }, { -122, 10, -2 }, { -14543, 10, -4 }, { -23821, 10, -4 }, { -29708, 10, -4 }, { -35297, 10, -4 }, { -24954, 10, -4 }, { -39275, 10, -4 }, { 32199, 10, -4 }, { 16931, 10, -4 }, { 2391, 10, -3 }, { 35899, 10, -4 }, { 17031, 10, -4 }, { 4001, 10, -4 }, { 755, 10, -3 }, { 22666, 10, -4 }, { -753, 10, -4 }, { 2516, 10, -4 }, { 17927, 10, -4 }, { 3165, 10, -4 }, { 28106, 10, -4 }, { 13431, 10, -4 }, { 27277, 10, -4 }, { 16341, 10, -4 }, { 33367, 10, -4 }, { 27065, 10, -4 }, { 10505, 10, -4 }, { -8903, 10, -4 }, { -18788, 10, -4 }, { -11496, 10, -4 }, { -15433, 10, -4 }, { -3407, 10, -3 }, { -32809, 10, -4 }, { -42746, 10, -4 }, { -49821, 10, -4 } }, z { { -8154, 10, -4 }, { 17568, 10, -4 }, { 8263, 10, -4 }, { -2369, 10, -4 }, { -3623, 10, -4 }, { -12227, 10, -4 }, { 425, 10, -3 }, { 14357, 10, -4 }, { -9554, 10, -4 }, { 9454, 10, -4 }, { -13735, 10, -4 }, { 3792, 10, -4 }, { -7963, 10, -4 }, { 1783, 10, -4 }, { -2571, 10, -4 }, { 21172, 10, -4 }, { -5811, 10, -4 }, { 946, 10, -4 }, { -10605, 10, -4 }, { -5283, 10, -4 }, { 3792, 10, -4 }, { -13643, 10, -4 }, { 8794, 10, -4 }, { -4052, 10, -4 }, { 10115, 10, -4 }, { 5591, 10, -4 }, { -11844, 10, -4 }, { 3783, 10, -4 }, { -2228, 10, -4 }, { 16543, 10, -4 }, { 23933, 10, -4 }, { -17414, 10, -4 }, { -9167, 10, -4 }, { 172, 10, -2 }, { 9093, 10, -4 }, { -15629, 10, -4 }, { -23235, 10, -4 }, { 385, 10, -4 }, { 13472, 10, -4 }, { -17859, 10, -4 }, { -9059, 10, -4 }, { 2722, 10, -4 }, { 1186, 10, -3 }, { 29083, 10, -4 }, { 21868, 10, -4 }, { 23418, 10, -4 }, { -15361, 10, -4 }, { -17724, 10, -4 }, { 10039, 10, -4 }, { -21166, 10, -4 }, { 13789, 10, -4 }, { -8977, 10, -4 }, { 4947, 10, -4 }, { 13089, 10, -4 }, { -17929, 10, -4 }, { -824, 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 "0091CF3400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690507, 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 { 45767, 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 { "10074138 170 17273712961578376145", "10391435 84 18339628019081645576", "10571361 74 18409163303212567706", "10622 236 18409158935177573591", "10939801 23 18128255795445925524", "11497681 19 18335987558153054172", "117089 54 17683534197151553619", "11763715 3 18261689145747755996", "11796584 16 18343024363054985828", "11963148 33 17972874762488855306", "12422481 6 17346604100929765535", "12988421 55 17554343419118201833", "131258 38 17334197422449963559", "13383661 66 17536044599041175699", "1361 4 18411420635402598574", "14150023 24 17841162048362594177", "14211702 104 18271813401940051974", "14347332 77 18410007758406995409", "14480069 147 18260547861615614019", "15082195 135 17751653267581827036", "15250474 111 18337669720369286730", "15361156 5 17677064442635670500", "15467298 65 18408602543908907874", "15728490 83 18263650731106640795", "15799311 1 18268724835075177548", "17857418 61 18408884001889579332", "17913733 40 15123516877968040357", "20028762 73 18337669703696553722", "20691028 202 11242787272688029503", "21033648 29 15338834201512940808", "21599406 157 17603576456620440398", "21703447 108 18199179783958016648", "23522609 53 18121252864013378796", "23559900 14 18271515498830115065", "2748736 6 8862677775897570375", "2838139 119 8069757256139232701", "393628 194 9150358405448444667", "439807 62 18336265730094315175", "444735 86 17967525771024829330", "474113 269 17913482713695616071", "484985 159 18343024402753747961", "5104073 3 17775569749307955608", "531348 171 18115585933743657317", "5326457 24 18335421253049198990", "563151 248 18269295503554426481", "6201460 15 18335690620572534538", "6431902 208 18334859467195964883", "6677587 24 14780136133510127494", "7970288 3 18049439546413918855", "8863177 126 18201434834903110736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57168, 10, -2 }, { 1906, 10, -2 }, { 481, 10, -2 }, { 145, 10, -2 }, { 1203, 10, -2 }, { 311, 10, -2 }, { -28, 10, -2 }, { 161, 10, -1 }, { 8, 10, -1 }, { -514, 10, -2 }, { -84, 10, -2 }, { -31, 10, -2 }, { -29, 10, -2 }, { -348, 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 { 1216546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 11, 36, 57, 27, 59, 86, 2, 30, 23, 55, 13, 90, 6, 87, 72, 93, 43, 63, 42, 40, 92, 44, 71, 10, 73, 65, 21, 7, 67, 25, 62, 31, 28, 54, 61, 49, 12, 84, 78, 64, 45, 74, 79, 68, 20, 75, 39, 46, 19, 37, 50, 18, 1, 8, 34, 24, 53, 81, 83, 66, 88, 33, 29, 60, 35, 69, 38, 14, 47, 17, 16, 9, 26, 80, 58, 41, 70, 76, 15, 77, 85, 52, 4, 48, 5, 89, 51, 22, 32, 94, 82, 56, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 0.24", "10 0.27", "11 0.27", "12 0.19", "13 0.27", "14 0.18", "15 -0.18", "16 0.28", "17 0.06", "19 -0.3", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "4 -0.5", "47 0.15", "48 0.27", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.03", "7 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 { 82, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "5 6 15 18 19 20 rings", "6 17 21 22 26 27 29 rings", "6 18 20 23 24 25 28 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }