PC-Compounds ::= { { id { id cid 2083 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17 }, aid2 { 7, 33, 15, 37, 17, 38, 5, 6, 20, 8, 9, 10, 7, 18, 19, 11, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 12, 13, 14, 31, 16, 32, 15, 17, 16, 34, 35, 36 }, order { 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 } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 21, parity any, 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 { { 4165, 10, -4 }, { -38453, 10, -4 }, { -3742, 10, -3 }, { 22727, 10, -4 }, { 33738, 10, -4 }, { 19088, 10, -4 }, { 7603, 10, -4 }, { 37126, 10, -4 }, { 29206, 10, -4 }, { 45954, 10, -4 }, { -4745, 10, -4 }, { -10381, 10, -4 }, { -10138, 10, -4 }, { -21763, 10, -4 }, { -27332, 10, -4 }, { -21519, 10, -4 }, { -27855, 10, -4 }, { 27348, 10, -4 }, { 16113, 10, -4 }, { 25429, 10, -4 }, { 10827, 10, -4 }, { 40306, 10, -4 }, { 45265, 10, -4 }, { 28477, 10, -4 }, { 28975, 10, -4 }, { 19332, 10, -4 }, { 36189, 10, -4 }, { 44922, 10, -4 }, { 54816, 10, -4 }, { 48263, 10, -4 }, { -6189, 10, -4 }, { -57, 10, -2 }, { 12144, 10, -4 }, { -25809, 10, -4 }, { -20248, 10, -4 }, { -32577, 10, -4 }, { -43364, 10, -4 }, { -41227, 10, -4 } }, y { { 27067, 10, -4 }, { -10609, 10, -4 }, { -7456, 10, -4 }, { 32, 10, -3 }, { -8535, 10, -4 }, { 9127, 10, -4 }, { 18442, 10, -4 }, { -17668, 10, -4 }, { -16928, 10, -4 }, { -83, 10, -4 }, { 10629, 10, -4 }, { 1863, 10, -4 }, { 12418, 10, -4 }, { -534, 10, -3 }, { -3663, 10, -4 }, { 5216, 10, -4 }, { -148, 10, -2 }, { 15711, 10, -4 }, { 3822, 10, -4 }, { 5864, 10, -4 }, { 24876, 10, -4 }, { -11871, 10, -4 }, { -24562, 10, -4 }, { -23715, 10, -4 }, { -11372, 10, -4 }, { -21403, 10, -4 }, { -25233, 10, -4 }, { 503, 10, -3 }, { -6482, 10, -4 }, { 7396, 10, -4 }, { 632, 10, -4 }, { 19298, 10, -4 }, { 32081, 10, -4 }, { 6569, 10, -4 }, { -18665, 10, -4 }, { -23491, 10, -4 }, { -13525, 10, -4 }, { -13589, 10, -4 } }, z { { -12573, 10, -4 }, { 13085, 10, -4 }, { -20639, 10, -4 }, { 5169, 10, -4 }, { 1237, 10, -4 }, { -58, 10, -2 }, { -1737, 10, -4 }, { 13066, 10, -4 }, { -10756, 10, -4 }, { -2561, 10, -4 }, { 219, 10, -3 }, { -6919, 10, -4 }, { 14812, 10, -4 }, { -3292, 10, -4 }, { 9386, 10, -4 }, { 18438, 10, -4 }, { -13105, 10, -4 }, { -8708, 10, -4 }, { -14889, 10, -4 }, { 1329, 10, -3 }, { 6548, 10, -4 }, { 21812, 10, -4 }, { 10547, 10, -4 }, { 16036, 10, -4 }, { -20188, 10, -4 }, { -9092, 10, -4 }, { -12393, 10, -4 }, { -12188, 10, -4 }, { -3514, 10, -4 }, { 5117, 10, -4 }, { -16865, 10, -4 }, { 21947, 10, -4 }, { -14973, 10, -4 }, { 2833, 10, -3 }, { -19987, 10, -4 }, { -8425, 10, -4 }, { 524, 10, -3 }, { -27156, 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 "0000082300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 392831, 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 { 45671, 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 { "10366900 7 15841268164649105330", "11127187 94 17095243609637520299", "11137873 295 17967251996607611451", "11578080 2 18129358510476648705", "11725454 13 15193036662041480441", "12251169 10 17418102000583384688", "12363563 72 18113897139601351962", "12553582 1 18410296908659309446", "12633257 1 16199876072365972674", "12824470 246 18129371782262579487", "13083527 12 14977958169201852397", "13296909 8 16845287233327799269", "14123260 362 8718537329108230994", "14289901 80 17489871518675585026", "15295992 7 8358246082185326262", "15375462 189 18342744043819739864", "15534591 1 11674876658831658781", "1813 80 18337971029235906212", "18186145 218 16443057305259155637", "18915476 22 17824825791441547613", "19107657 9 9295281781355517050", "200 152 18040433270397148802", "20361792 2 18334020479709929092", "20442098 301 17988366970821205806", "20645477 70 18264198274267780327", "20671657 53 18259980487507728293", "20871999 31 15357696409576109535", "21475661 188 13540527920223136011", "21650355 55 17203888565554763913", "21731516 1 18262242118907690514", "22112679 90 17560249144756004433", "22445834 79 18130518469488946120", "23114952 82 16589164889982579420", "232386 152 17703519886131466701", "23402539 116 18114185190610686690", "23419403 2 17198779147821501049", "23526113 38 17676750050718152356", "27216 239 13829839206192977555", "3086196 2 17060329734615331563", "4072396 5 17702410419676789235", "449060 23 18343867693137468910", "5161694 15 15936406706751095694", "5262128 65 13985248586616034406", "6049 1 17023465377753236293", "81228 2 17897155824066781676", "90316 7 17203618077199543641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32726, 10, -2 }, { 754, 10, -2 }, { 205, 10, -2 }, { 17, 10, -1 }, { 385, 10, -2 }, { 39, 10, -2 }, { 13, 10, -2 }, { -443, 10, -2 }, { 84, 10, -2 }, { 17, 10, -2 }, { -61, 10, -2 }, { -107, 10, -2 }, { -6, 10, -2 }, { -125, 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 { 665576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1925, 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 "2012.02.08" }, value ivec { 3, 21, 53, 42, 58, 7, 44, 5, 23, 27, 35, 50, 4, 57, 28, 54, 56, 15, 16, 37, 17, 9, 46, 51, 22, 43, 6, 38, 13, 34, 52, 26, 48, 2, 19, 33, 36, 1, 20, 18, 40, 24, 39, 25, 10, 45, 12, 55, 32, 14, 8, 30, 49, 47, 31, 41, 11, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.08", "16 -0.15", "17 0.42", "2 -0.53", "20 0.36", "3 -0.68", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "37 0.45", "38 0.4", "4 -0.9", "5 0.27", "6 0.27", "7 0.42" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "4 5 8 9 10 hydrophobe", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }