PC-Compounds ::= { { id { id cid 4415447 }, 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 }, element { s, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 14, 14, 14, 16, 16, 16 }, aid2 { 7, 11, 15, 13, 6, 13, 26, 14, 15, 27, 15, 28, 8, 10, 12, 17, 18, 10, 11, 13, 19, 20, 21, 22, 23, 16, 24, 25, 29, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 40889, 10, -4 }, { -47035, 10, -4 }, { -124, 10, -4 }, { -7798, 10, -4 }, { -28575, 10, -4 }, { -20679, 10, -4 }, { 31835, 10, -4 }, { 38916, 10, -4 }, { 1554, 10, -3 }, { 18264, 10, -4 }, { 26647, 10, -4 }, { 4177, 10, -3 }, { 2039, 10, -4 }, { -38087, 10, -4 }, { -31584, 10, -4 }, { -42018, 10, -4 }, { 32846, 10, -4 }, { 48362, 10, -4 }, { 10926, 10, -4 }, { 27343, 10, -4 }, { 48204, 10, -4 }, { 46818, 10, -4 }, { 32489, 10, -4 }, { -33118, 10, -4 }, { -46868, 10, -4 }, { -5809, 10, -4 }, { -1884, 10, -3 }, { -2175, 10, -3 }, { -46942, 10, -4 }, { -33227, 10, -4 }, { -48911, 10, -4 } }, y { { 7898, 10, -4 }, { 9958, 10, -4 }, { 26752, 10, -4 }, { 7139, 10, -4 }, { -992, 10, -3 }, { 11932, 10, -4 }, { -6619, 10, -4 }, { -19587, 10, -4 }, { 953, 10, -3 }, { -4259, 10, -4 }, { 17393, 10, -4 }, { -25459, 10, -4 }, { 1533, 10, -3 }, { -20814, 10, -4 }, { 3484, 10, -4 }, { -22759, 10, -4 }, { -26774, 10, -4 }, { -18639, 10, -4 }, { -12209, 10, -4 }, { 2817, 10, -3 }, { -18818, 10, -4 }, { -35123, 10, -4 }, { -26996, 10, -4 }, { -2981, 10, -3 }, { -18942, 10, -4 }, { -1657, 10, -4 }, { -12457, 10, -4 }, { 21935, 10, -4 }, { -13886, 10, -4 }, { -24823, 10, -4 }, { -31205, 10, -4 } }, z { { -1773, 10, -4 }, { 5301, 10, -4 }, { -5385, 10, -4 }, { 3964, 10, -4 }, { 2376, 10, -4 }, { 4799, 10, -4 }, { -2473, 10, -4 }, { -3125, 10, -4 }, { -165, 10, -3 }, { -2333, 10, -4 }, { -1279, 10, -4 }, { 10736, 10, -4 }, { -1344, 10, -4 }, { 1301, 10, -4 }, { 4089, 10, -4 }, { -13204, 10, -4 }, { -8773, 10, -4 }, { -8623, 10, -4 }, { -2791, 10, -4 }, { -733, 10, -4 }, { 16604, 10, -4 }, { 977, 10, -3 }, { 16347, 10, -4 }, { 5074, 10, -4 }, { 754, 10, -3 }, { 8599, 10, -4 }, { 1156, 10, -4 }, { 6138, 10, -4 }, { -17302, 10, -4 }, { -19405, 10, -4 }, { -14164, 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 "00435FD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 197327, 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 { 37094, 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 18342738524945364123", "10447042 23 18200301255784660455", "10616163 171 18271251620059596263", "11159736 12 18412820296086979679", "12410352 35 18411134706080682098", "12555020 224 18339635651897725431", "12596599 1 18058466338533822298", "12633257 1 18271535182395375491", "13167823 11 18412830204755691251", "14576447 43 18339643468094716726", "15196674 1 18411985771098585043", "15342816 4 18340214067484995862", "15537594 2 18336565857507220490", "18186145 218 16081374093531909737", "19141452 34 18341054038798051785", "20281475 54 18410857654967570660", "20291156 8 18411420617779377163", "20621476 51 18048303454185835714", "20621476 91 18191279651832257130", "20626108 58 18341884225378958235", "20645477 70 18408889503362701966", "21054139 6 18194687188437005508", "21315759 227 17897725602870536851", "221490 88 18263373640478324336", "22485316 2 18410858762989966297", "23402539 116 18260265274136644496", "235170 7 15357706283410985322", "23559900 14 18344144782884187168", "4283 87 18334851676072770082", "5104073 3 18342742927012218507", "556388 4 18337668727794549979", "633830 44 17168150043953598057", "76465 3 18335133151381341690", "9709674 26 18335991972672552315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31616, 10, -2 }, { 1061, 10, -2 }, { 295, 10, -2 }, { 88, 10, -2 }, { 467, 10, -2 }, { 98, 10, -2 }, { -4, 10, -2 }, { 574, 10, -2 }, { 46, 10, -2 }, { -29, 10, -2 }, { -18, 10, -2 }, { 24, 10, -2 }, { 38, 10, -2 }, { -167, 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 { 611145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1943, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 40, 29, 51, 83, 17, 73, 23, 85, 45, 46, 78, 28, 82, 69, 25, 61, 50, 52, 64, 53, 48, 32, 84, 77, 49, 62, 81, 44, 74, 38, 35, 79, 67, 56, 71, 41, 7, 27, 33, 26, 39, 15, 76, 19, 59, 80, 55, 11, 47, 75, 31, 30, 68, 54, 43, 10, 60, 72, 34, 5, 14, 42, 58, 63, 4, 36, 9, 57, 70, 8, 16, 22, 6, 20, 24, 37, 12, 65, 21, 3, 13, 18, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "10 -0.15", "11 -0.11", "13 0.72", "14 0.3", "15 0.5", "19 0.15", "2 -0.38", "20 0.15", "26 0.37", "27 0.37", "28 0.37", "3 -0.57", "4 -0.43", "5 -0.73", "6 -0.43", "7 -0.14", "8 0.18", "9 -0.09" } }, { 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 { 7, 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 { "7", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "5 1 7 9 10 11 rings" } } }, count { heavy-atom 16, 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 } } }