PC-Compounds ::= { { id { id cid 54678486 }, 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 { o, o, o, o, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23 }, aid2 { 11, 15, 9, 38, 11, 12, 6, 7, 8, 24, 9, 11, 12, 25, 26, 13, 14, 10, 15, 16, 20, 17, 27, 18, 28, 19, 22, 29, 21, 30, 21, 31, 23, 32, 33, 34, 35, 36, 23, 37, 39 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 24, parity any, type tetrahedral } }, 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 { { -20923, 10, -4 }, { -1541, 10, -4 }, { -1591, 10, -4 }, { 6107, 10, -4 }, { 14232, 10, -4 }, { -393, 10, -4 }, { 17167, 10, -4 }, { 22871, 10, -4 }, { -7117, 10, -4 }, { -21375, 10, -4 }, { -7416, 10, -4 }, { 12339, 10, -4 }, { 2637, 10, -3 }, { 27293, 10, -4 }, { -27876, 10, -4 }, { -28892, 10, -4 }, { 34295, 10, -4 }, { 35216, 10, -4 }, { -41434, 10, -4 }, { 15196, 10, -4 }, { 38717, 10, -4 }, { -42492, 10, -4 }, { -48753, 10, -4 }, { 17359, 10, -4 }, { 12788, 10, -4 }, { 28024, 10, -4 }, { 22979, 10, -4 }, { 24825, 10, -4 }, { -24484, 10, -4 }, { 37017, 10, -4 }, { 38664, 10, -4 }, { -46268, 10, -4 }, { 25961, 10, -4 }, { 11728, 10, -4 }, { 9947, 10, -4 }, { 44886, 10, -4 }, { -48186, 10, -4 }, { -7723, 10, -4 }, { -59308, 10, -4 } }, y { { 509, 10, -3 }, { -7316, 10, -4 }, { 14166, 10, -4 }, { 3438, 10, -3 }, { 7209, 10, -4 }, { 3677, 10, -4 }, { 16964, 10, -4 }, { -5301, 10, -4 }, { -2905, 10, -4 }, { -5914, 10, -4 }, { 8099, 10, -4 }, { 31173, 10, -4 }, { -11866, 10, -4 }, { -10205, 10, -4 }, { -1811, 10, -4 }, { -12746, 10, -4 }, { -23337, 10, -4 }, { -21675, 10, -4 }, { -4282, 10, -4 }, { 41231, 10, -4 }, { -28241, 10, -4 }, { -15309, 10, -4 }, { -11082, 10, -4 }, { 1244, 10, -3 }, { 13755, 10, -4 }, { 17787, 10, -4 }, { -8158, 10, -4 }, { -5411, 10, -4 }, { -16404, 10, -4 }, { -28451, 10, -4 }, { -25497, 10, -4 }, { -968, 10, -4 }, { 41708, 10, -4 }, { 51118, 10, -4 }, { 38344, 10, -4 }, { -37171, 10, -4 }, { -20651, 10, -4 }, { -552, 10, -3 }, { -13097, 10, -4 } }, z { { 16549, 10, -4 }, { -18406, 10, -4 }, { 2438, 10, -3 }, { 3798, 10, -4 }, { 2667, 10, -4 }, { 3042, 10, -4 }, { -8899, 10, -4 }, { 2139, 10, -4 }, { -6595, 10, -4 }, { -5108, 10, -4 }, { 15442, 10, -4 }, { -631, 10, -3 }, { 13938, 10, -4 }, { -10147, 10, -4 }, { 6478, 10, -4 }, { -14766, 10, -4 }, { 13451, 10, -4 }, { -10634, 10, -4 }, { 8685, 10, -4 }, { -17159, 10, -4 }, { 1165, 10, -4 }, { -12713, 10, -4 }, { -997, 10, -4 }, { 11795, 10, -4 }, { -18411, 10, -4 }, { -10344, 10, -4 }, { 23574, 10, -4 }, { -19562, 10, -4 }, { -23998, 10, -4 }, { 22637, 10, -4 }, { -20198, 10, -4 }, { 17826, 10, -4 }, { -18977, 10, -4 }, { -14031, 10, -4 }, { -26298, 10, -4 }, { 785, 10, -4 }, { -20268, 10, -4 }, { -25678, 10, -4 }, { 564, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034253D600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 737224, 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 { 30474, 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 { "11578080 2 18128233654389128048", "12363563 72 18188485770657145738", "12553582 1 18336270037577488282", "12707595 3 18186237320659468986", "12788726 201 17537993676326282688", "13004483 165 18265324006882024594", "13009979 54 17916606261928482378", "13083527 12 18335685128104557696", "13533116 47 18263084478428603627", "13583140 156 18190759711433008019", "13681431 1 18334573564297752660", "13911987 19 17678486197665407750", "14840074 17 18120349194646705424", "15906896 17 17249213497342967208", "17349148 13 17632856421904580567", "17818456 19 17987810596637100441", "1813 80 18412264995565251782", "18915476 22 17898869086225107313", "19765921 60 17693946592960069808", "20361792 2 18335704880121237378", "20559304 39 17703507813041564771", "20626108 58 18341038662388020299", "20671657 53 18334571317686790075", "21304303 282 16745042340310075948", "22112679 90 18197803019405965048", "22149856 69 14419226913881391639", "2255824 54 18337674242690326566", "23419403 2 17627466589507976616", "23559900 14 18339634659359690963", "23598288 3 17467092756084019190", "23598291 2 18269010737926079513", "238 59 18044104672491739112", "266924 78 17901700320103212641", "394222 165 17983297315725773488", "4409770 3 17687463460217600932", "474 4 18047189944895404556", "6786 2 17394748601627928188", "7471813 234 18188495670915024070", "7970288 3 18337674105131177571", "81228 2 17975688394920061344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 754, 10, -2 }, { 371, 10, -2 }, { 183, 10, -2 }, { 592, 10, -2 }, { 447, 10, -2 }, { -37, 10, -2 }, { -732, 10, -2 }, { 7, 10, -1 }, { -452, 10, -2 }, { 122, 10, -2 }, { 18, 10, -2 }, { 22, 10, -2 }, { -138, 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 { 981843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 241, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 46, 38, 14, 28, 33, 41, 15, 16, 37, 45, 22, 35, 36, 42, 11, 34, 17, 40, 26, 44, 39, 10, 30, 9, 1, 24, 21, 23, 18, 7, 20, 32, 6, 31, 29, 8, 12, 43, 27, 25, 3, 13, 5, 4, 19 } } } } }, 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 -0.23", "10 0.03", "11 0.71", "12 0.45", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.06", "21 -0.15", "22 -0.15", "23 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 -0.57", "5 0.28", "6 -0.12", "7 0.06", "8 -0.14", "9 0.05" } }, { 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 { 4, 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 { "6", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 1 6 9 10 11 15 rings", "6 10 15 16 19 22 23 rings", "6 8 13 14 17 18 21 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }