PC-Compounds ::= { { id { id cid 1486 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { cl, cl, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 7, 12, 6, 11, 13, 19, 13, 7, 8, 9, 10, 14, 12, 17, 12, 18, 13, 15, 16 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, 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 }, conformers { { x { { -134, 10, -3 }, { -46233, 10, -4 }, { 11098, 10, -4 }, { 41768, 10, -4 }, { 36515, 10, -4 }, { -2211, 10, -4 }, { -924, 10, -3 }, { -8792, 10, -4 }, { -22853, 10, -4 }, { -22404, 10, -4 }, { 19787, 10, -4 }, { -29434, 10, -4 }, { 33339, 10, -4 }, { -3478, 10, -4 }, { 20858, 10, -4 }, { 15889, 10, -4 }, { -28348, 10, -4 }, { -27408, 10, -4 }, { 50704, 10, -4 } }, y { { -25808, 10, -4 }, { 3649, 10, -4 }, { 349, 10, -4 }, { 9715, 10, -4 }, { -8709, 10, -4 }, { 89, 10, -3 }, { -10523, 10, -4 }, { 13152, 10, -4 }, { -9674, 10, -4 }, { 14002, 10, -4 }, { 841, 10, -3 }, { 259, 10, -3 }, { 1957, 10, -4 }, { 22116, 10, -4 }, { 18198, 10, -4 }, { 9494, 10, -4 }, { -18567, 10, -4 }, { 23618, 10, -4 }, { 5734, 10, -4 } }, z { { 954, 10, -4 }, { 5281, 10, -4 }, { -7069, 10, -4 }, { 8991, 10, -4 }, { -3326, 10, -4 }, { -4159, 10, -4 }, { -297, 10, -4 }, { -5096, 10, -4 }, { 2628, 10, -4 }, { -2172, 10, -4 }, { 855, 10, -4 }, { 169, 10, -3 }, { 1719, 10, -4 }, { -8176, 10, -4 }, { -3931, 10, -4 }, { 11049, 10, -4 }, { 5642, 10, -4 }, { -2965, 10, -4 }, { 9712, 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 "000005CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 309998, 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 { 25434, 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 { "11132069 177 18408323298040276645", "11401426 45 18409444791833010645", "12119455 92 17560799909834329853", "12251169 10 18335982055783021676", "13380535 76 18335143077124745579", "14325111 11 18410854343658373412", "15209294 21 18129957663357643841", "15219456 202 18191024508861713367", "15775835 57 18412544309999137883", "16945 1 18262253157163558389", "17846911 113 18412263939161409465", "18186145 218 18201441346231618108", "20510252 161 18342175531536017401", "20528008 55 18342172293082761356", "20645464 45 18273498982929003829", "20645476 183 17315944283629571511", "20645477 56 18410851096858490800", "20871998 184 18269560613904307607", "21293036 1 10735877253374526345", "21501502 16 18123468551224177964", "23402539 116 18342730832669155525", "23463225 33 18187085035518290238", "23559900 14 18342463655838903372", "257057 1 17333361806286758319", "265663 24 17632573842815157215", "2748010 2 17972607576434548477", "366044 4 18410011044173287739", "43471831 8 18187643548887072267", "449060 50 18411697725344306876", "53812653 166 18341895186361967601", "69090 78 18273210915351833551", "7364860 26 18125443003662127455", "81228 2 17977367658054637451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25367, 10, -2 }, { 718, 10, -2 }, { 183, 10, -2 }, { 76, 10, -2 }, { 24, 10, -1 }, { 117, 10, -2 }, { -3, 10, -2 }, { -186, 10, -2 }, { -188, 10, -2 }, { -14, 10, -2 }, { 2, 10, -2 }, { 1, 10, -1 }, { -8, 10, -2 }, { 37, 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 { 507319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1512, 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, 20, 24, 25, 23, 8, 17, 4, 11, 7, 21, 9, 2, 26, 18, 19, 14, 13, 15, 3, 22, 5, 10, 16, 12, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 -0.15", "11 0.34", "12 0.18", "13 0.66", "14 0.15", "17 0.15", "18 0.15", "19 0.5", "2 -0.18", "3 -0.36", "4 -0.65", "5 -0.57", "6 0.08", "7 0.18", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 13 anion", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 13, 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 1 } } }