PC-Compounds ::= { { id { id cid 43518578 }, 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 }, element { cl, cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 15, 17, 5, 6, 8, 11, 20, 9, 10, 13, 26, 27, 9, 12, 10, 13, 15, 16, 14, 21, 14, 22, 17, 18, 23, 19, 19, 24, 25 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -28371, 10, -4 }, { -56706, 10, -4 }, { 34797, 10, -4 }, { -5117, 10, -4 }, { 21158, 10, -4 }, { 41878, 10, -4 }, { 46961, 10, -4 }, { 7728, 10, -4 }, { 19555, 10, -4 }, { 32725, 10, -4 }, { -17847, 10, -4 }, { 9726, 10, -4 }, { 34498, 10, -4 }, { 22551, 10, -4 }, { -29489, 10, -4 }, { -18589, 10, -4 }, { -41873, 10, -4 }, { -30972, 10, -4 }, { -42614, 10, -4 }, { -5118, 10, -4 }, { 1199, 10, -4 }, { 23038, 10, -4 }, { -9736, 10, -4 }, { -31556, 10, -4 }, { -52178, 10, -4 }, { 47898, 10, -4 }, { 55274, 10, -4 } }, y { { -20441, 10, -4 }, { -6717, 10, -4 }, { -21475, 10, -4 }, { -6065, 10, -4 }, { -19788, 10, -4 }, { -10152, 10, -4 }, { 18176, 10, -4 }, { -549, 10, -4 }, { -7361, 10, -4 }, { -1236, 10, -4 }, { -418, 10, -4 }, { 12561, 10, -4 }, { 11901, 10, -4 }, { 18526, 10, -4 }, { -6086, 10, -4 }, { 11105, 10, -4 }, { -232, 10, -4 }, { 16961, 10, -4 }, { 1129, 10, -3 }, { -16157, 10, -4 }, { 18583, 10, -4 }, { 28739, 10, -4 }, { 15625, 10, -4 }, { 25901, 10, -4 }, { 15982, 10, -4 }, { 25723, 10, -4 }, { 12981, 10, -4 } }, z { { -13187, 10, -4 }, { -6935, 10, -4 }, { 8019, 10, -4 }, { -751, 10, -4 }, { 635, 10, -3 }, { 4374, 10, -4 }, { -5678, 10, -4 }, { -1787, 10, -4 }, { 1634, 10, -4 }, { 378, 10, -4 }, { 1712, 10, -4 }, { -6478, 10, -4 }, { -434, 10, -3 }, { -7701, 10, -4 }, { -3476, 10, -4 }, { 9539, 10, -4 }, { -837, 10, -4 }, { 12175, 10, -4 }, { 699, 10, -3 }, { 495, 10, -4 }, { -9596, 10, -4 }, { -1148, 10, -3 }, { 13926, 10, -4 }, { 18314, 10, -4 }, { 9161, 10, -4 }, { -1236, 10, -3 }, { -315, 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 "02980A7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692452, 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 { 45845, 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 { "10062212 137 18343016684122601427", "10616163 171 18272373121962320831", "10912923 1 18343023276870936385", "11471102 20 18186802487184916420", "11578080 2 18124843890010597609", "12107183 9 17835242242458938289", "12236239 1 18342176661043252981", "12553582 1 17971184825431718090", "12670546 56 18343017791849844753", "12788726 201 17917719011146540441", "13167823 11 18412545401147736119", "13533116 47 18411134736488071835", "13583140 156 18187373185465068073", "13631057 29 18051413164878769383", "13760787 19 18342177799204383303", "14386348 63 16225768514669271233", "14739800 52 17917416675614374752", "15196674 1 18409168788106831061", "15375358 24 16443346494086696585", "15442244 35 18265335010535450392", "15669948 3 17988641926095505735", "17349148 13 18060414703687828661", "17492 89 18413393120482022711", "17834072 33 18411136952337534783", "1813 80 18044665200521942974", "18186145 218 17240202122968343682", "19050596 39 18412825780686052067", "200 152 18411978079318319813", "20279233 1 16225767428021530953", "20511986 3 18340189852195987193", "20612939 158 18186805781604057308", "20645477 70 18040991826150932114", "20715895 44 17836648527075854633", "21065198 48 18412547587275514425", "21267235 1 18411708664008766311", "2255824 54 18260836998945368550", "22646028 1 18413387627159945201", "23048698 100 18334858311801789305", "23402539 116 17917701389053960981", "23402655 69 18410575106148679532", "23557571 272 16486706817697373545", "23559900 14 17273425967098794750", "23598291 2 18339082592510226951", "29717793 49 18201155468934418055", "312423 11 18339655468238603251", "34797466 226 16845298301696359104", "3545911 37 18334297616853956365", "4409770 3 15745303545623229399", "474 4 18115030830484203244", "5104073 3 18410578370619172345", "573450 72 18202280269524830953", "602551 16 16343411912313314399", "603831 33 18270958054644172983", "67856867 119 18340760546128502176", "77492 1 18342176665327670767", "9709674 26 18342465802917083831", "9981440 41 17544751687065873944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36896, 10, -2 }, { 1057, 10, -2 }, { 214, 10, -2 }, { 103, 10, -2 }, { 278, 10, -2 }, { 33, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { -7, 10, -1 }, { -73, 10, -2 }, { 5, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { -235, 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 { 789876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2052, 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, 8, 26, 15, 12, 5, 19, 13, 14, 6, 17, 20, 7, 25, 2, 18, 11, 16, 9, 22, 4, 3, 21, 24, 23, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.29", "11 0.1", "12 -0.15", "13 0.1", "14 -0.15", "15 0.18", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 0.24", "4 -0.6", "5 -0.41", "6 -0.41", "7 -0.9", "8 0.1", "9 0.29" } }, { 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 { 2, 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 4 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 5 6 9 10 rings", "6 11 15 16 17 18 19 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 6 } } }