PC-Compounds ::= { { id { id cid 260645 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15 }, aid2 { 11, 9, 20, 6, 6, 8, 15, 10, 8, 11, 13, 9, 10, 12, 12, 16, 14, 17, 15, 18, 19 }, order { single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { 8471, 10, -4 }, { -10593, 10, -4 }, { -36688, 10, -4 }, { -33066, 10, -4 }, { 1636, 10, -3 }, { -28904, 10, -4 }, { 12604, 10, -4 }, { 7926, 10, -4 }, { -5836, 10, -4 }, { -14874, 10, -4 }, { 3514, 10, -4 }, { -10198, 10, -4 }, { 26456, 10, -4 }, { 3517, 10, -3 }, { 29657, 10, -4 }, { -17039, 10, -4 }, { 3081, 10, -3 }, { 45909, 10, -4 }, { 35978, 10, -4 }, { -3011, 10, -4 } }, y { { -33362, 10, -4 }, { 22234, 10, -4 }, { -8743, 10, -4 }, { 12908, 10, -4 }, { 17781, 10, -4 }, { 1084, 10, -4 }, { -6023, 10, -4 }, { 7284, 10, -4 }, { 9389, 10, -4 }, { -1264, 10, -4 }, { -16741, 10, -4 }, { -14347, 10, -4 }, { -8148, 10, -4 }, { 2648, 10, -4 }, { 153, 10, -2 }, { -22803, 10, -4 }, { -18099, 10, -4 }, { 1193, 10, -4 }, { 2412, 10, -3 }, { 2833, 10, -3 } }, z { { -3, 10, -4 }, { -4, 10, -4 }, { -15, 10, -4 }, { 6, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 1, 10, -3 }, { 3, 10, -4 }, { 7, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -4, 10, -4 }, { 7, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { -6, 10, -4 }, { -8, 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 "0003FA2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 505176, 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 { 35633, 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 { "10608611 8 18409727369899222765", "10967382 1 18410856589804969318", "10980938 120 18410012108955886043", "11132069 177 18341887506791676240", "11471102 20 18410286974225750677", "13140716 1 18410575131923647818", "13380535 76 18409728490890929306", "13897977 150 18409727327117971629", "14251717 144 18411695504450361719", "14325111 11 18410856585446743969", "15196674 1 18410855464476019524", "15309172 13 18411427231965566850", "15442244 35 17764309444616358857", "15775835 57 18412267254675656372", "16945 1 18338798905504117414", "17990270 104 18049440348870864906", "18186145 218 18342745104318108572", "193761 8 17906171741867048384", "20510252 161 18272653467220103968", "20645476 183 17896898744593353254", "20645477 70 18337665326834261151", "21501502 16 18122344575441273089", "2334 1 18194683902143607722", "23402539 116 18270952540048446886", "23402655 69 18268696244084894229", "23419403 2 15810504804050460544", "23463225 33 18335135354583292538", "23552423 10 18266180526234353143", "23559900 14 18198913703083026388", "25 1 18336263453170447383", "2748010 2 18265902538786963054", "335352 9 18266458693996452055", "43471831 8 18408601439938191226", "528886 8 18411414055169419938", "53812653 166 18341609291726889264", "54173680 148 17977103779796412794", "7364860 26 18196652891377829966", "81228 2 17618208950704892002" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28299, 10, -2 }, { 502, 10, -2 }, { 272, 10, -2 }, { 59, 10, -2 }, { 163, 10, -2 }, { 168, 10, -2 }, { 0, 10, 0 }, { -149, 10, -2 }, { 0, 10, 0 }, { -52, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 617637, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1548, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "19", "1 -0.18", "10 0.13", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.16", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.45", "3 -0.52", "4 -0.52", "5 -0.62", "6 0.91", "8 0.31", "9 0.08" } }, { 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 { 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 { "7", "1 2 donor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "6 5 7 8 13 14 15 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 15, 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 4 } } }