PC-Compounds ::= { { id { id cid 20486 }, 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 }, element { cl, cl, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25 }, aid2 { 22, 23, 4, 5, 6, 11, 9, 26, 38, 27, 39, 10, 12, 13, 11, 14, 15, 16, 18, 17, 19, 20, 28, 21, 29, 22, 30, 23, 31, 24, 32, 25, 33, 21, 34, 35, 26, 27, 26, 36, 27, 37 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, double, single, single, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 229, 10, -4 }, { -46258, 10, -4 }, { 10886, 10, -4 }, { 3239, 10, -4 }, { 1068, 10, -4 }, { 22654, 10, -4 }, { 23889, 10, -4 }, { -53628, 10, -4 }, { 2241, 10, -4 }, { 10957, 10, -4 }, { 15982, 10, -4 }, { 8028, 10, -4 }, { -12857, 10, -4 }, { 14376, 10, -4 }, { 24122, 10, -4 }, { 2277, 10, -4 }, { -2177, 10, -3 }, { 19044, 10, -4 }, { -17683, 10, -4 }, { 22576, 10, -4 }, { 27403, 10, -4 }, { 7532, 10, -4 }, { -35477, 10, -4 }, { 24299, 10, -4 }, { -31387, 10, -4 }, { 18543, 10, -4 }, { -40285, 10, -4 }, { 10779, 10, -4 }, { 2787, 10, -3 }, { -6142, 10, -4 }, { -18056, 10, -4 }, { 23765, 10, -4 }, { -11282, 10, -4 }, { 25253, 10, -4 }, { 33775, 10, -4 }, { 32892, 10, -4 }, { -34995, 10, -4 }, { 31437, 10, -4 }, { -55, 10, -1 } }, y { { -45922, 10, -4 }, { -10764, 10, -4 }, { 22972, 10, -4 }, { 8502, 10, -4 }, { 33423, 10, -4 }, { 21484, 10, -4 }, { -49539, 10, -4 }, { 516, 10, -3 }, { 3095, 10, -4 }, { 12389, 10, -4 }, { 23485, 10, -4 }, { -11144, 10, -4 }, { 3603, 10, -4 }, { 10847, 10, -4 }, { 33078, 10, -4 }, { -21011, 10, -4 }, { -2992, 10, -4 }, { -14228, 10, -4 }, { 10663, 10, -4 }, { 20406, 10, -4 }, { 31443, 10, -4 }, { -33932, 10, -4 }, { -2529, 10, -4 }, { -27148, 10, -4 }, { 11127, 10, -4 }, { -37, 10, -1 }, { 4531, 10, -4 }, { 2378, 10, -4 }, { 41507, 10, -4 }, { -18773, 10, -4 }, { -8486, 10, -4 }, { -6725, 10, -4 }, { 16064, 10, -4 }, { 19255, 10, -4 }, { 38721, 10, -4 }, { -29385, 10, -4 }, { 16687, 10, -4 }, { -49711, 10, -4 }, { 10489, 10, -4 } }, z { { 15614, 10, -4 }, { -16283, 10, -4 }, { -1728, 10, -3 }, { -16115, 10, -4 }, { -19245, 10, -4 }, { -2557, 10, -3 }, { -2573, 10, -4 }, { 8125, 10, -4 }, { -25, 10, -2 }, { 5987, 10, -4 }, { -776, 10, -4 }, { -2464, 10, -4 }, { 301, 10, -4 }, { 1939, 10, -3 }, { 489, 10, -3 }, { 556, 10, -3 }, { -8176, 10, -4 }, { -10459, 10, -4 }, { 11332, 10, -4 }, { 25526, 10, -4 }, { 1832, 10, -3 }, { 5588, 10, -4 }, { -5629, 10, -4 }, { -10432, 10, -4 }, { 13879, 10, -4 }, { -2409, 10, -4 }, { 54, 10, -2 }, { 25152, 10, -4 }, { -793, 10, -4 }, { 12055, 10, -4 }, { -168, 10, -2 }, { -16731, 10, -4 }, { 18196, 10, -4 }, { 35996, 10, -4 }, { 23266, 10, -4 }, { -16697, 10, -4 }, { 22493, 10, -4 }, { -8704, 10, -4 }, { 16145, 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 "0000500600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694849, 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 { 40674, 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 { "10165383 225 17401543492997852025", "10764073 3 15872728404739159885", "11069576 57 17841957183852177767", "11578080 2 18050838923551454136", "11582403 64 16413488259565745936", "12160290 23 17544195338519000799", "12553582 1 18049720716231829439", "12788726 201 16683706006628713791", "13004483 165 17547576980913719275", "13140716 1 18269832167469335970", "133893 2 18410008819380117931", "13533116 47 18339372890341540787", "13692114 37 18123752216982940843", "13911987 19 17247291748544361598", "14178342 30 18268144443576000169", "14787075 74 18343026545499615870", "14863182 85 18267294525066335127", "14955137 171 17770530567559167651", "16752209 62 17472410431906976198", "17980427 23 16269654284595129369", "17980427 26 18058998571108113132", "1813 80 18118127969829090771", "20567600 347 18056746861583394055", "20587220 46 15450683237508687155", "20600515 1 16482481187989449553", "20691752 17 18270408316221709321", "21033648 29 13120486020401914501", "21120745 212 17478636524200663366", "2255824 54 18412830166159118343", "23366157 5 18342171155211677833", "23419403 2 17838313208653535800", "23559900 14 18188220814751877049", "25222932 49 17055521712739909159", "283562 15 17760101613891861730", "3380486 145 17836060300521659603", "352729 6 17689150536361742927", "376196 1 16700603735137945185", "4409770 3 17402888324383076074", "469060 322 17539435140840141306", "497634 4 13607694886952366882", "59554788 281 18054497281940779097", "9981440 41 17842266257707651816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53389, 10, -2 }, { 609, 10, -2 }, { 578, 10, -2 }, { 216, 10, -2 }, { 129, 10, -2 }, { 944, 10, -2 }, { -15, 10, -2 }, { -683, 10, -2 }, { 82, 10, -2 }, { 46, 10, -1 }, { 36, 10, -2 }, { -15, 10, -1 }, { -79, 10, -2 }, { 39, 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 { 1162433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 295, 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 "2012.02.08" }, value ivec { 1, 8, 10, 14, 22, 20, 5, 16, 15, 4, 3, 17, 12, 6, 7, 9, 18, 23, 19, 2, 13, 11, 21, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 -0.14", "11 -0.01", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "23 0.18", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 0.15", "29 0.15", "3 1.49", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.46", "5 -0.65", "6 -0.65", "7 -0.53", "8 -0.53", "9 0.71" } }, { 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 { 24, 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 { "8", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 3 4 9 10 11 rings", "6 10 11 14 15 20 21 rings", "6 12 16 18 22 24 26 rings", "6 13 17 19 23 25 27 rings" } } }, count { heavy-atom 27, 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 5 } } }