PC-Compounds ::= { { id { id cid 46907715 }, 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 }, element { br, o, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 12, 10, 11, 13, 12, 32, 33, 13, 14, 13, 15, 8, 9, 12, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 16, 17, 16, 34, 35, 18, 19, 20, 36, 21, 37, 22, 38, 22, 39 }, order { single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 66752, 10, -4 }, { -41013, 10, -4 }, { -18511, 10, -4 }, { -59859, 10, -4 }, { 4741, 10, -4 }, { -6941, 10, -4 }, { -44078, 10, -4 }, { -31128, 10, -4 }, { -43018, 10, -4 }, { -18616, 10, -4 }, { -30463, 10, -4 }, { -47937, 10, -4 }, { -6333, 10, -4 }, { 16296, 10, -4 }, { 4973, 10, -4 }, { 17029, 10, -4 }, { 2819, 10, -3 }, { 36384, 10, -4 }, { 3149, 10, -3 }, { 47878, 10, -4 }, { 42985, 10, -4 }, { 51178, 10, -4 }, { -5217, 10, -3 }, { -31474, 10, -4 }, { -30201, 10, -4 }, { -42619, 10, -4 }, { -51808, 10, -4 }, { -9983, 10, -4 }, { -17974, 10, -4 }, { -31151, 10, -4 }, { -30182, 10, -4 }, { -63452, 10, -4 }, { -65749, 10, -4 }, { 4547, 10, -4 }, { 26358, 10, -4 }, { 33962, 10, -4 }, { 25243, 10, -4 }, { 5415, 10, -3 }, { 45419, 10, -4 } }, y { { -23608, 10, -4 }, { -23479, 10, -4 }, { 5371, 10, -4 }, { -1028, 10, -3 }, { 4347, 10, -4 }, { 25382, 10, -4 }, { -7917, 10, -4 }, { -13677, 10, -4 }, { 7186, 10, -4 }, { -9188, 10, -4 }, { 1128, 10, -3 }, { -14694, 10, -4 }, { 1201, 10, -3 }, { 11072, 10, -4 }, { 31463, 10, -4 }, { 24757, 10, -4 }, { 2897, 10, -4 }, { 2699, 10, -4 }, { -4808, 10, -4 }, { -5201, 10, -4 }, { -12708, 10, -4 }, { -12905, 10, -4 }, { -9961, 10, -4 }, { -24633, 10, -4 }, { -10302, 10, -4 }, { 11893, 10, -4 }, { 11422, 10, -4 }, { -12588, 10, -4 }, { -14022, 10, -4 }, { 8068, 10, -4 }, { 22237, 10, -4 }, { -14147, 10, -4 }, { -3456, 10, -4 }, { 42238, 10, -4 }, { 30077, 10, -4 }, { 8586, 10, -4 }, { -4759, 10, -4 }, { -5252, 10, -4 }, { -18647, 10, -4 } }, z { { 839, 10, -4 }, { 10747, 10, -4 }, { -3587, 10, -4 }, { 10901, 10, -4 }, { -1568, 10, -4 }, { -224, 10, -4 }, { -7155, 10, -4 }, { -12843, 10, -4 }, { -5137, 10, -4 }, { -5263, 10, -4 }, { 2558, 10, -4 }, { 5665, 10, -4 }, { -1694, 10, -4 }, { 241, 10, -4 }, { 1542, 10, -4 }, { 1865, 10, -4 }, { 382, 10, -4 }, { 11669, 10, -4 }, { -10768, 10, -4 }, { 11806, 10, -4 }, { -10632, 10, -4 }, { 655, 10, -4 }, { -14296, 10, -4 }, { -13185, 10, -4 }, { -23257, 10, -4 }, { -15059, 10, -4 }, { -17, 10, -3 }, { -11118, 10, -4 }, { 4551, 10, -4 }, { 13025, 10, -4 }, { 2571, 10, -4 }, { 19567, 10, -4 }, { 6246, 10, -4 }, { 2719, 10, -4 }, { 3266, 10, -4 }, { 20487, 10, -4 }, { -1967, 10, -3 }, { 20684, 10, -4 }, { -19405, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC14300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 680179, 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 { 40596, 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 { "10622 236 17413565570680458351", "11128504 68 14273451500662192927", "11265709 11 18412825781124148676", "11796584 16 17822561755107410026", "11809386 21 18117833301393348434", "12107183 9 18271255962904061339", "12166972 35 17676493834992638486", "12236239 1 17894915075646268190", "12363563 72 18410017641169045380", "12403259 118 12679166254404331962", "12553582 1 18337940234252036062", "12633257 1 16056873663187427298", "12760667 363 18412259510770650007", "13009979 54 18272099283147591569", "13402501 40 18201157659669101430", "13544653 18 18060696208307570264", "13685833 64 18408042922295800995", "13740256 8 18408605868191579696", "13862211 1 18341608213579575159", "13955234 65 18125158487985974960", "14123255 352 9871750191247869715", "14123256 34 18335989700930401106", "14251764 30 18334859424082826674", "14252887 29 18273209824725402952", "14341114 328 15123502644852310106", "14347424 109 18271533086847227905", "14420673 8 18408608037414211219", "14528608 73 10737280264571365419", "14848178 96 8502381035352712998", "14866123 147 18196374710941768041", "15042514 8 18340208462289521120", "15188451 53 16844997027131242415", "15352361 1 18412823573389346974", "15475509 84 17561090193541701720", "15885798 251 18412544318631439220", "17138139 8 17603583058533748874", "17492 89 18196929096646102495", "17780758 139 17917148303791222633", "1813 80 18186240632269178300", "19141452 34 17989480827439102455", "193927 3 18408889554933932067", "1979834 28 17561094604441179870", "20028762 73 18130222787157112103", "20281389 69 10303804389848699934", "20403669 9 18413109454770661134", "20645477 70 18267289014691833917", "20693207 138 17604704607538025149", "20832881 197 18408323293787592121", "21267235 1 18410578370334321798", "21403212 168 18270691849341875329", "21682296 61 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value fvec { { 4329, 10, -1 }, { 1425, 10, -2 }, { 283, 10, -2 }, { 108, 10, -2 }, { 421, 10, -2 }, { 143, 10, -2 }, { 5, 10, -2 }, { -1296, 10, -2 }, { 235, 10, -2 }, { 15, 10, -2 }, { 23, 10, -2 }, { -6, 10, -2 }, { -42, 10, -2 }, { 81, 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 { 918778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2461, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 21, 8, 6, 24, 16, 32, 12, 3, 10, 28, 26, 22, 33, 4, 25, 7, 9, 11, 18, 19, 23, 29, 27, 15, 20, 31, 13, 5, 34, 30, 14, 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 { "27", "1 -0.11", "10 0.37", "11 0.37", "12 0.57", "13 0.72", "14 0.31", "15 0.16", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.11", "3 -0.84", "32 0.37", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.8", "5 -0.62", "6 -0.62", "7 0.06" } }, { 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 { 42, 10, -1 } }, { 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 hydrophobe", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "4 3 5 6 13 cation", "6 17 18 19 20 21 22 rings", "6 3 7 8 9 10 11 rings", "6 5 6 13 14 15 16 rings" } } }, count { heavy-atom 22, 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 2 } } }