PC-Compounds ::= { { id { id cid 72158 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 21, 43, 21, 4, 5, 9, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 8, 29, 30, 31, 32, 10, 11, 12, 16, 14, 33, 13, 17, 14, 15, 34, 20, 21, 35, 18, 36, 19, 37, 19, 38, 39, 40, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 13, top 20, bottom 21, below 35, 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, 39, 40, 41, 42, 43 }, conformers { { x { { -34021, 10, -4 }, { -44304, 10, -4 }, { 25209, 10, -4 }, { 30459, 10, -4 }, { 31317, 10, -4 }, { 45729, 10, -4 }, { 46585, 10, -4 }, { 51756, 10, -4 }, { 10039, 10, -4 }, { 2676, 10, -4 }, { 3561, 10, -4 }, { -11457, 10, -4 }, { -1781, 10, -3 }, { -10337, 10, -4 }, { -32714, 10, -4 }, { 9029, 10, -4 }, { -1882, 10, -3 }, { 1554, 10, -4 }, { -12344, 10, -4 }, { -3839, 10, -3 }, { -37719, 10, -4 }, { 29361, 10, -4 }, { 26569, 10, -4 }, { 26983, 10, -4 }, { 27906, 10, -4 }, { 28031, 10, -4 }, { 4934, 10, -3 }, { 49148, 10, -4 }, { 50602, 10, -4 }, { 50244, 10, -4 }, { 49312, 10, -4 }, { 62681, 10, -4 }, { 9104, 10, -4 }, { -1497, 10, -3 }, { -37609, 10, -4 }, { 19753, 10, -4 }, { -29655, 10, -4 }, { 6576, 10, -4 }, { -1815, 10, -3 }, { -34488, 10, -4 }, { -35719, 10, -4 }, { -49317, 10, -4 }, { -37259, 10, -4 } }, y { { -17637, 10, -4 }, { -24619, 10, -4 }, { -952, 10, -4 }, { -888, 10, -3 }, { -6216, 10, -4 }, { -8895, 10, -4 }, { -6241, 10, -4 }, { -14033, 10, -4 }, { -798, 10, -4 }, { 1112, 10, -3 }, { -13062, 10, -4 }, { 10588, 10, -4 }, { -1843, 10, -4 }, { -13582, 10, -4 }, { -3118, 10, -4 }, { 23553, 10, -4 }, { 22503, 10, -4 }, { 35292, 10, -4 }, { 34767, 10, -4 }, { -1761, 10, -4 }, { -16187, 10, -4 }, { 9045, 10, -4 }, { -4548, 10, -4 }, { -1928, 10, -3 }, { -16423, 10, -4 }, { -9, 10, -4 }, { 1282, 10, -4 }, { -15125, 10, -4 }, { -10616, 10, -4 }, { 4089, 10, -4 }, { -24659, 10, -4 }, { -13301, 10, -4 }, { -22366, 10, -4 }, { -233, 10, -2 }, { 445, 10, -3 }, { 2493, 10, -3 }, { 22811, 10, -4 }, { 44852, 10, -4 }, { 43918, 10, -4 }, { -96, 10, -2 }, { 7908, 10, -4 }, { -2549, 10, -4 }, { -26082, 10, -4 } }, z { { -16937, 10, -4 }, { 2013, 10, -4 }, { 7, 10, -3 }, { -12029, 10, -4 }, { 13175, 10, -4 }, { -12495, 10, -4 }, { 12604, 10, -4 }, { 548, 10, -4 }, { 563, 10, -4 }, { -445, 10, -4 }, { 2079, 10, -4 }, { 9, 10, -3 }, { 1619, 10, -4 }, { 2608, 10, -4 }, { 2259, 10, -4 }, { -1972, 10, -4 }, { -92, 10, -3 }, { -2962, 10, -4 }, { -2439, 10, -4 }, { 1651, 10, -3 }, { -3938, 10, -4 }, { -1129, 10, -4 }, { -2133, 10, -3 }, { -11737, 10, -4 }, { 15297, 10, -4 }, { 21605, 10, -4 }, { -14431, 10, -4 }, { -20837, 10, -4 }, { 21814, 10, -4 }, { 12125, 10, -4 }, { 1754, 10, -4 }, { 97, 10, -4 }, { 2929, 10, -4 }, { 4064, 10, -4 }, { -3985, 10, -4 }, { -2476, 10, -4 }, { -406, 10, -4 }, { -4132, 10, -4 }, { -3169, 10, -4 }, { 23104, 10, -4 }, { 20904, 10, -4 }, { 16482, 10, -4 }, { -20734, 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 "000119DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 604139, 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 { 35606, 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 { "10319926 262 18123727800837136330", "10369192 42 16986856077856440800", "10411042 1 18409448124126368923", "10989021 7 18339361980301760129", "1100329 8 18409732816282147337", "11132069 177 18272934890651457771", "11265709 11 18409166627695823369", "11370993 144 16988289651006238074", "11543360 7 15140963988586012731", "11578080 2 17917413376905697297", "12236239 1 17530972333137973290", "12363563 72 18408608088452405354", "12403259 226 18342170030283745648", "12553582 1 18407764741701580651", "12788726 201 18261122828939724848", "13009979 54 17986968512469081635", "13140716 1 18410293605735007265", "13583140 156 17843383117426117606", "15042514 8 18265336109931163513", "15099037 37 18341605984770700838", "16752209 62 18188201014304055706", "16945 1 18408886217781201475", "17349148 13 17894634721361103298", "17357779 13 18270099280186185181", "17492 89 18052541268573690455", "17539 30 18339069394271405757", "1813 80 18341057388260502694", "18222031 100 18341608265282706271", "18927931 339 18339082579863098334", "19141452 34 18060423495459749927", "200 152 17530967964692048770", "20028762 73 18128541668338506111", "20510252 161 18340206276572849168", "20600515 1 18342463693924201986", "21029758 11 18336540603131071033", "21029758 27 18261123975321667145", "21065201 7 18269270154620722674", "21304303 282 17394971428420361612", "21339142 126 18339081488914608985", "21339142 36 18335972095732731069", "221490 88 17902517313409859195", "22182313 1 18265030570163451373", "2297311 6 18339092497242985734", "23366157 5 17898858108210019165", "23402539 116 18410570669584775054", "23419403 2 17771875424772342113", "23557571 272 18200319801500702716", "23559900 14 17982452595297635638", "23845131 108 17261045320374141361", "2748010 2 18337379509118463621", "3091708 16 9424319323187434713", "314173 85 18412826888872068795", "335352 9 18409730652071635437", "34934 24 18263360283752519537", "352729 6 17400917501678041929", "58779409 54 18264197037512832541", "6049 1 17988355963083790040", "7164475 11 18262522486062537278", "7364860 26 18052542367525674725", "7471813 234 18334010618850022844", "7970288 3 18409167739877134210", "81228 2 18337963281025395704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42043, 10, -2 }, { 89, 10, -1 }, { 327, 10, -2 }, { 118, 10, -2 }, { 616, 10, -2 }, { 345, 10, -2 }, { 4, 10, -2 }, { -723, 10, -2 }, { 49, 10, -2 }, { -285, 10, -2 }, { -59, 10, -2 }, { 29, 10, -2 }, { -46, 10, -2 }, { -24, 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 { 906377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2304, 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 { 1, 25, 24, 22, 9, 21, 11, 7, 13, 19, 27, 15, 12, 20, 17, 18, 29, 23, 8, 10, 6, 28, 4, 14, 26, 3, 2, 16, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.65", "11 -0.15", "13 -0.14", "14 -0.15", "15 0.2", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "21 0.66", "3 0.14", "33 0.15", "34 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "43 0.5", "9 -0.14" } }, { 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 { 42, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 21 anion", "6 10 12 16 17 18 19 rings", "6 3 4 5 6 7 8 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 1 } } }