PC-Compounds ::= { { id { id cid 12314983 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20 }, aid2 { 7, 12, 8, 30, 18, 32, 19, 33, 20, 34, 21, 35, 8, 11, 22, 9, 23, 10, 24, 25, 12, 13, 14, 15, 16, 17, 26, 20, 27, 19, 28, 18, 29, 18, 31, 21, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 9, bottom 7, below 23, parity counterclockwise, 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 }, conformers { { x { { 8634, 10, -4 }, { -3743, 10, -4 }, { 52098, 10, -4 }, { -3542, 10, -3 }, { -44878, 10, -4 }, { -53391, 10, -4 }, { 511, 10, -4 }, { 4492, 10, -4 }, { 19035, 10, -4 }, { 27686, 10, -4 }, { -13921, 10, -4 }, { 22094, 10, -4 }, { 41613, 10, -4 }, { -22901, 10, -4 }, { -18134, 10, -4 }, { 30293, 10, -4 }, { 49792, 10, -4 }, { 44128, 10, -4 }, { -31401, 10, -4 }, { -36167, 10, -4 }, { -40419, 10, -4 }, { 1755, 10, -4 }, { 3392, 10, -4 }, { 19808, 10, -4 }, { 22565, 10, -4 }, { 46163, 10, -4 }, { -19605, 10, -4 }, { -11123, 10, -4 }, { 25831, 10, -4 }, { -815, 10, -4 }, { 60571, 10, -4 }, { 46511, 10, -4 }, { -27852, 10, -4 }, { -40184, 10, -4 }, { -58132, 10, -4 } }, y { { 5359, 10, -4 }, { -28834, 10, -4 }, { 24082, 10, -4 }, { 12161, 10, -4 }, { -595, 10, -4 }, { 9737, 10, -4 }, { -6412, 10, -4 }, { -17368, 10, -4 }, { -21338, 10, -4 }, { -9249, 10, -4 }, { -2084, 10, -4 }, { 3199, 10, -4 }, { -10402, 10, -4 }, { -3319, 10, -4 }, { 3109, 10, -4 }, { 14401, 10, -4 }, { 767, 10, -4 }, { 13172, 10, -4 }, { 7088, 10, -4 }, { 661, 10, -4 }, { 5864, 10, -4 }, { -10186, 10, -4 }, { -13884, 10, -4 }, { -27708, 10, -4 }, { -27348, 10, -4 }, { -2002, 10, -3 }, { -7376, 10, -4 }, { 4192, 10, -4 }, { 24063, 10, -4 }, { -35591, 10, -4 }, { -275, 10, -4 }, { 31812, 10, -4 }, { 12251, 10, -4 }, { -4372, 10, -4 }, { 8154, 10, -4 } }, z { { -2864, 10, -4 }, { 393, 10, -3 }, { -3672, 10, -4 }, { 23453, 10, -4 }, { -21732, 10, -4 }, { 2508, 10, -4 }, { -4214, 10, -4 }, { 5776, 10, -4 }, { 3378, 10, -4 }, { 1493, 10, -4 }, { -2411, 10, -4 }, { -159, 10, -3 }, { 2542, 10, -4 }, { -12986, 10, -4 }, { 981, 10, -3 }, { -3209, 10, -4 }, { 802, 10, -4 }, { -2032, 10, -4 }, { 11463, 10, -4 }, { -11334, 10, -4 }, { 891, 10, -4 }, { -14466, 10, -4 }, { 16118, 10, -4 }, { -5529, 10, -4 }, { 1185, 10, -3 }, { 4777, 10, -4 }, { -22518, 10, -4 }, { 18044, 10, -4 }, { -5448, 10, -4 }, { 10281, 10, -4 }, { 1696, 10, -4 }, { -5578, 10, -4 }, { 29561, 10, -4 }, { -29368, 10, -4 }, { -584, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00BBE96700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 598604, 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 { 50786, 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 17615403667542253698", "11089746 13 17989205984646673320", "11471102 20 18335134281121062910", "11543360 7 16558750152417141132", "11796584 16 15339124498715721270", "12236239 1 18131348579609565455", "12390115 104 18047207507839370332", "12403259 415 17748825181123055927", "12616971 3 18343016649356694167", "12644460 14 18113896018889422042", "13140716 1 18261110816291121234", "13583140 156 16588015844744716176", "13631057 29 18196644323356256063", "13675066 3 17022904557971484338", "14251757 5 17842822593765865951", "14386348 63 17095528361637256995", "14739800 52 17488723680508259840", "14848178 96 18196368337458584200", "15196674 1 18335420214163264746", "15342168 16 18334864934509634052", "15375358 24 17385718080336545343", "16988056 13 14747224086171311849", "1813 80 17695917626878585990", "18186145 218 18409452475186663814", "200 152 18342449331806479391", "20300324 65 17418372519335964789", "204376 136 18334015007847864362", "20645477 70 18115300081931332802", "21033648 144 18337664326006524740", "21033648 29 17604137186297211572", "21033650 10 17058960825796823016", "21065201 7 15913325771424222870", "22079108 93 18410862096258985291", "22854114 59 18113621174677233307", "2297311 6 15841553002965049453", "231179 274 17821722828130964694", "23184049 59 18186524306469155876", "23366157 5 17415014447700850823", "23402539 116 17418366987080497149", "23402655 69 18343016731409394558", "23559900 14 18341050805204415182", "3268164 11 16415470528822931557", "335352 9 18407760336025120478", "34797466 226 15339115783969010552", "350125 39 17974297817252377250", "4340502 62 18262532420485559891", "474 4 18412547591501857986", "5104073 3 18188203334198040056", "6034566 193 17680724906002394132", "633830 44 18271538497957277254", "77492 1 18059851714974427147", "8272917 22 18339361842567602678", "9981440 41 17052147375314194056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1098, 10, -2 }, { 199, 10, -2 }, { 13, 10, -1 }, { 57, 10, -2 }, { 72, 10, -2 }, { -8, 10, -2 }, { -562, 10, -2 }, { 75, 10, -2 }, { 208, 10, -2 }, { -28, 10, -2 }, { -227, 10, -2 }, { -25, 10, -2 }, { -105, 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 { 875826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 213, 10, 0 } } } } }, 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, 3, 4, 6, 5, 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 { "31", "1 -0.36", "10 -0.14", "11 -0.14", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.68", "20 0.08", "21 0.08", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.4", "31 0.15", "32 0.45", "33 0.45", "34 0.45", "35 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 0.42", "8 0.28", "9 0.14" } }, { 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 { 18, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "6 1 7 8 9 10 12 rings", "6 10 12 13 16 17 18 rings", "6 11 14 15 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 33 } } }