PC-Compounds ::= { { id { id cid 16775827 }, 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, 44, 45 }, element { o, o, o, o, o, o, o, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 23, 13, 24, 15, 25, 45, 25, 9, 9, 12, 15, 30, 21, 14, 15, 16, 13, 14, 17, 19, 18, 28, 18, 29, 20, 25, 31, 22, 32, 21, 33, 22, 34, 26, 35, 36, 27, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -48724, 10, -4 }, { -53371, 10, -4 }, { -113, 10, -4 }, { 36286, 10, -4 }, { 16926, 10, -4 }, { 68136, 10, -4 }, { 72232, 10, -4 }, { 8891, 10, -4 }, { 6421, 10, -3 }, { -15016, 10, -4 }, { -38485, 10, -4 }, { 22851, 10, -4 }, { -40819, 10, -4 }, { -25584, 10, -4 }, { -1566, 10, -4 }, { -17349, 10, -4 }, { 3195, 10, -3 }, { -30252, 10, -4 }, { 27457, 10, -4 }, { 45656, 10, -4 }, { 50262, 10, -4 }, { 41162, 10, -4 }, { -47651, 10, -4 }, { -58985, 10, -4 }, { 27462, 10, -4 }, { -61547, 10, -4 }, { -74018, 10, -4 }, { -2347, 10, -3 }, { -9535, 10, -4 }, { 6402, 10, -4 }, { -31923, 10, -4 }, { 21118, 10, -4 }, { 5272, 10, -3 }, { 44401, 10, -4 }, { -42242, 10, -4 }, { -42504, 10, -4 }, { -56474, 10, -4 }, { -55007, 10, -4 }, { -61107, 10, -4 }, { -66891, 10, -4 }, { -67444, 10, -4 }, { -78672, 10, -4 }, { -78247, 10, -4 }, { -76651, 10, -4 }, { 33194, 10, -4 } }, y { { 13314, 10, -4 }, { -13374, 10, -4 }, { 19835, 10, -4 }, { -29962, 10, -4 }, { -28058, 10, -4 }, { 2018, 10, -3 }, { -97, 10, -3 }, { -1424, 10, -4 }, { 8505, 10, -4 }, { 2301, 10, -4 }, { 524, 10, -3 }, { 898, 10, -4 }, { -8153, 10, -4 }, { 10466, 10, -4 }, { 775, 10, -3 }, { -11092, 10, -4 }, { -9483, 10, -4 }, { -16318, 10, -4 }, { 13797, 10, -4 }, { -6965, 10, -4 }, { 5934, 10, -4 }, { 16314, 10, -4 }, { 27171, 10, -4 }, { -18742, 10, -4 }, { -23073, 10, -4 }, { 32921, 10, -4 }, { -17011, 10, -4 }, { 20765, 10, -4 }, { -17739, 10, -4 }, { -10955, 10, -4 }, { -26767, 10, -4 }, { 2238, 10, -3 }, { -15112, 10, -4 }, { 26482, 10, -4 }, { 28793, 10, -4 }, { 32371, 10, -4 }, { -29385, 10, -4 }, { -13636, 10, -4 }, { 43587, 10, -4 }, { 27726, 10, -4 }, { 31579, 10, -4 }, { -21135, 10, -4 }, { -22011, 10, -4 }, { -6411, 10, -4 }, { -39093, 10, -4 } }, z { { -8326, 10, -4 }, { -2113, 10, -4 }, { 3938, 10, -4 }, { -12123, 10, -4 }, { -367, 10, -4 }, { 4695, 10, -4 }, { 472, 10, -4 }, { -243, 10, -4 }, { 23, 10, -2 }, { 543, 10, -4 }, { -4385, 10, -4 }, { 368, 10, -4 }, { -1261, 10, -4 }, { -3482, 10, -4 }, { 1493, 10, -4 }, { 3668, 10, -4 }, { -1634, 10, -4 }, { 2767, 10, -4 }, { 3008, 10, -4 }, { -998, 10, -4 }, { 1643, 10, -4 }, { 3647, 10, -4 }, { -5127, 10, -4 }, { 9851, 10, -4 }, { -44, 10, -2 }, { -3385, 10, -4 }, { 9452, 10, -4 }, { -6219, 10, -4 }, { 7223, 10, -4 }, { -2681, 10, -4 }, { 5237, 10, -4 }, { 4675, 10, -4 }, { -2406, 10, -4 }, { 5727, 10, -4 }, { 4282, 10, -4 }, { -13282, 10, -4 }, { 10484, 10, -4 }, { 1871, 10, -3 }, { -1009, 10, -4 }, { 464, 10, -3 }, { -12514, 10, -4 }, { 18448, 10, -4 }, { 676, 10, -4 }, { 865, 10, -3 }, { -13942, 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 "00FFFA9300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1006975, 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 { 61044, 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 { "10 15 18264481957886686656", "10050765 1 18336826373587040611", "10835480 77 18411694357451779924", "10906281 52 17968110715616614188", "11315181 36 17749388200265653461", "11719270 70 18271517629581883662", "12730499 353 18343303687017751106", "12788726 201 17131269039275855497", "13073987 5 18259982656788271715", "13402501 40 18409167753077702722", "13583140 156 18131061658662205717", "14617045 38 18341900730933144703", "15196674 1 18410573946618461095", "15537594 2 17775565359713852007", "17844677 252 18336271223146613565", "18608769 82 18337674238875842523", "18681886 176 18339074995546965584", "21033648 144 18263073324187364677", "21033648 29 18201704180818545817", "21130935 74 18261386733427092418", "21236236 1 18409166606991237073", "21267235 1 18336833077481941170", "21279426 13 18339644413251246503", "21315763 129 18335137626373423076", "21521721 280 17916586587274065704", "21623969 137 18411987991602153418", "22224240 67 18200591527160361058", "23559900 14 18341323435989440984", "23569914 152 16551163234302158828", "3004659 81 18263081024910627942", "3178227 256 18201440337325806120", "34797466 226 18058742419696234756", "34934 24 18411693258150654942", "3545911 37 18412826914736824562", "4073 2 18333453127367498347", "4098825 35 18410857642383122209", "4214541 1 18409164407361534485", "5104073 3 18335419020030351955", "5283173 99 18336541625518339041", "59755656 215 18412545388916819382", "9709674 26 18409452479091643531", "9995097 60 18412545384326381161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5046, 10, -1 }, { 188, 10, -1 }, { 318, 10, -2 }, { 79, 10, -2 }, { 1, 10, 0 }, { 33, 10, -2 }, { -1, 10, -2 }, { 27, 10, -1 }, { 202, 10, -2 }, { -298, 10, -2 }, { -35, 10, -2 }, { -36, 10, -2 }, { -17, 10, -2 }, { 261, 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 { 1073699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 9, 7, 3, 6, 8, 5, 10, 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 { "33", "1 -0.36", "10 0.09", "11 0.08", "12 0.12", "13 0.08", "14 -0.15", "15 0.54", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.13", "22 -0.15", "23 0.28", "24 0.28", "25 0.63", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.65", "45 0.5", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 0.91" } }, { 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 { 9, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "3 4 5 25 anion", "6 10 11 13 14 16 18 rings", "6 12 17 19 20 21 22 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 3 } } }