PC-Compounds ::= { { id { id cid 159646 }, 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 }, element { o, o, o, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 20, 20 }, aid2 { 18, 20, 19, 20, 17, 32, 5, 6, 12, 8, 9, 7, 21, 22, 8, 23, 24, 13, 10, 14, 11, 15, 12, 16, 25, 17, 26, 17, 27, 18, 28, 19, 29, 19, 30, 31 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -39541, 10, -4 }, { -45746, 10, -4 }, { 345, 10, -2 }, { 1352, 10, -3 }, { 17412, 10, -4 }, { 25024, 10, -4 }, { 37388, 10, -4 }, { 31265, 10, -4 }, { 8608, 10, -4 }, { -5328, 10, -4 }, { -9223, 10, -4 }, { 647, 10, -4 }, { 3723, 10, -3 }, { 14875, 10, -4 }, { -15499, 10, -4 }, { -22786, 10, -4 }, { 28929, 10, -4 }, { -28714, 10, -4 }, { -32253, 10, -4 }, { -50308, 10, -4 }, { 24465, 10, -4 }, { 24474, 10, -4 }, { 43475, 10, -4 }, { 43488, 10, -4 }, { -1392, 10, -4 }, { 48038, 10, -4 }, { 8867, 10, -4 }, { -13198, 10, -4 }, { -2585, 10, -3 }, { -56484, 10, -4 }, { -56472, 10, -4 }, { 44186, 10, -4 } }, y { { -16493, 10, -4 }, { 6777, 10, -4 }, { -32174, 10, -4 }, { 1776, 10, -3 }, { 5032, 10, -4 }, { 26967, 10, -4 }, { 17621, 10, -4 }, { 3963, 10, -4 }, { -5702, 10, -4 }, { -245, 10, -3 }, { 11384, 10, -4 }, { 21316, 10, -4 }, { -8467, 10, -4 }, { -18438, 10, -4 }, { -12256, 10, -4 }, { 15021, 10, -4 }, { -19727, 10, -4 }, { -8239, 10, -4 }, { 5008, 10, -4 }, { -6902, 10, -4 }, { 3313, 10, -3 }, { 33123, 10, -4 }, { 19249, 10, -4 }, { 19249, 10, -4 }, { 31949, 10, -4 }, { -9418, 10, -4 }, { -27504, 10, -4 }, { -22863, 10, -4 }, { 25442, 10, -4 }, { -855, 10, -3 }, { -8544, 10, -4 }, { -31288, 10, -4 } }, z { { 4, 10, -4 }, { 6, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 9, 10, -4 }, { 5, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 9022, 10, -4 }, { -9027, 10, -4 }, { 8955, 10, -4 }, { -8928, 10, -4 }, { -7, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 8903, 10, -4 }, { -8915, 10, -4 }, { -1, 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 "00026F9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690969, 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 { 41, 10, 0 } }, { 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 18194683653500247878", "10608611 8 18408318882698196213", "10616163 171 18267868474283691623", "10967382 1 18338799021705572260", "11471102 20 18410290341237530524", "11578080 2 17314212381264812340", "116883 192 18197219144176588500", "12107183 9 17982178812174718841", "12403259 226 18263358101392467252", "12553582 1 17976538317113069626", "13009979 54 17773326634096912610", "13140716 1 18052248798189889344", "138480 1 18410573942787457536", "14178342 30 17839159042306359250", "14223421 5 18408881832498506804", "14576447 43 18056747961358876775", "14790565 3 17976828901821468780", "14866123 147 17188976722286141146", "15042514 8 17545598955575273290", "15196674 1 18410573994189863077", "15230672 131 14155493226593996707", "15442244 35 18268150868166800993", "15536298 74 18413389843020133065", "16945 1 18410855417563909504", "17492 89 18411138043581832203", "1813 80 17240486905455059429", "18186145 218 17676201364683300203", "200 152 18130784594832828413", "20559304 39 18411418406303664976", "20645477 70 18408881849873515807", "21267235 1 18411709763562566142", "21421861 104 18042115484068782402", "21501502 16 18340211799389121088", "221490 88 18408329886288331610", "2255824 54 18336269058572591932", "2334 1 18410855447565058764", "23366157 5 18113902658723965452", "23463225 33 18411982446682894372", "23559900 14 18339636750729026810", "2748010 2 18195235629843207516", "2871803 45 18335699455297746893", "335352 9 18122626055066606621", "33824 294 18338233868576333544", "3421961 26 18411697647902909970", "34934 24 18342452702886353804", "350125 39 18410577258080496236", "394222 165 17680138875026885152", "4214541 1 18410573951366979045", "4409770 3 17106493563795043260", "474 4 17969786460977679092", "5104073 3 18410857663931773225", "543358 83 18412269410612102009", "7364860 26 18412544319032066968", "77779 3 18410576193271095443", "8272917 22 18411705412702335390", "9709674 26 18335987540414229659", "9981440 41 17905322184636108552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 837, 10, -2 }, { 283, 10, -2 }, { 6, 10, -1 }, { 664, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { 184, 10, -2 }, { 0, 10, 0 }, { -29, 10, -1 }, { 0, 10, 0 }, { -2, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 90946, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2003, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "12 0.21", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.08", "2 -0.36", "20 0.56", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "32 0.45", "4 -0.21", "5 0.36", "6 0.49", "7 0.14", "8 -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 { 1, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "5 1 2 18 19 20 rings", "5 4 5 6 7 8 rings", "6 10 11 15 16 18 19 rings", "6 4 5 9 10 11 12 rings", "6 5 8 9 13 14 17 rings" } } }, count { heavy-atom 20, 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 } } }