PC-Compounds ::= { { id { id cid 65434366 }, 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 }, element { f, o, o, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 13, 21, 8, 6, 7, 8, 10, 34, 35, 10, 11, 12, 22, 23, 9, 13, 14, 15, 16, 24, 25, 26, 27, 18, 19, 17, 28, 17, 29, 30, 20, 31, 20, 32, 33, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -7642, 10, -4 }, { -1717, 10, -3 }, { -6985, 10, -4 }, { 11055, 10, -4 }, { 19892, 10, -4 }, { 15017, 10, -4 }, { 21114, 10, -4 }, { -249, 10, -3 }, { -12128, 10, -4 }, { 19297, 10, -4 }, { 14513, 10, -4 }, { 22192, 10, -4 }, { -19139, 10, -4 }, { -1431, 10, -3 }, { 23073, 10, -4 }, { 18289, 10, -4 }, { 22566, 10, -4 }, { -28336, 10, -4 }, { -23506, 10, -4 }, { -30521, 10, -4 }, { -2478, 10, -3 }, { 30778, 10, -4 }, { 18197, 10, -4 }, { 11204, 10, -4 }, { 29346, 10, -4 }, { 25617, 10, -4 }, { 12521, 10, -4 }, { 26425, 10, -4 }, { 17892, 10, -4 }, { 25501, 10, -4 }, { -34146, 10, -4 }, { -25201, 10, -4 }, { -37678, 10, -4 }, { 22967, 10, -4 }, { 17162, 10, -4 }, { -21941, 10, -4 }, { -22302, 10, -4 }, { -35522, 10, -4 } }, y { { -7075, 10, -4 }, { 13272, 10, -4 }, { 23728, 10, -4 }, { 11965, 10, -4 }, { -11213, 10, -4 }, { -208, 10, -4 }, { 22316, 10, -4 }, { 13783, 10, -4 }, { 3303, 10, -4 }, { -11396, 10, -4 }, { -607, 10, -4 }, { 32302, 10, -4 }, { 3388, 10, -4 }, { -6892, 10, -4 }, { -22984, 10, -4 }, { -12195, 10, -4 }, { -23384, 10, -4 }, { -6723, 10, -4 }, { -17003, 10, -4 }, { -16916, 10, -4 }, { 12537, 10, -4 }, { 17489, 10, -4 }, { 27533, 10, -4 }, { 8033, 10, -4 }, { 40182, 10, -4 }, { 27511, 10, -4 }, { 37002, 10, -4 }, { -31774, 10, -4 }, { -12507, 10, -4 }, { -32407, 10, -4 }, { -7326, 10, -4 }, { -2494, 10, -3 }, { -24795, 10, -4 }, { -19412, 10, -4 }, { -2884, 10, -4 }, { 2116, 10, -3 }, { 3584, 10, -4 }, { 13431, 10, -4 } }, z { { -26563, 10, -4 }, { 15568, 10, -4 }, { -14593, 10, -4 }, { -4889, 10, -4 }, { -19322, 10, -4 }, { 1941, 10, -4 }, { -7765, 10, -4 }, { -8737, 10, -4 }, { -5666, 10, -4 }, { -5207, 10, -4 }, { 15876, 10, -4 }, { 3572, 10, -4 }, { 6393, 10, -4 }, { -14932, 10, -4 }, { 158, 10, -3 }, { 22662, 10, -4 }, { 15514, 10, -4 }, { 9184, 10, -4 }, { -1214, 10, -3 }, { -83, 10, -4 }, { 27607, 10, -4 }, { -959, 10, -3 }, { -16946, 10, -4 }, { 21576, 10, -4 }, { 1021, 10, -4 }, { 12796, 10, -4 }, { 564, 10, -3 }, { -3866, 10, -4 }, { 33511, 10, -4 }, { 20799, 10, -4 }, { 1832, 10, -3 }, { -19356, 10, -4 }, { 2078, 10, -4 }, { -24379, 10, -4 }, { -24366, 10, -4 }, { 33731, 10, -4 }, { 3341, 10, -3 }, { 25664, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E672FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 991554, 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 { 30446, 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 { "10863032 1 17415872173943782780", "11578080 2 17552872542931594925", "12423570 1 11979067296495258900", "128993 33 13037759954522514362", "13083527 12 17900784379756842666", "13299463 15 15502669147690989082", "13583140 156 18044124387040864833", "14787075 74 16975337760740123665", "14817 1 13625763436013078673", "15207287 21 16156496129697992017", "15209289 33 18267318705948794668", "15664445 248 12542424417644020451", "15852999 172 15431414300278549177", "15881359 60 18055609769070613815", "16945 1 17770810053570037292", "17492 54 12907523914735661723", "18981168 100 16486965224125000232", "20511035 2 16915954962953031189", "21330990 113 14158421972880542757", "21731516 1 18115027394209640682", "23419403 2 15364383626585246080", "23557571 272 15791999138976829851", "23598288 3 17392772362467882554", "23728640 28 16964041944938171835", "3797600 57 17763457722421123055", "4340502 62 17901388119516210811", "5845 1 18046889507980460112", "81228 2 17399480483098990664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4032, 10, -1 }, { 439, 10, -2 }, { 299, 10, -2 }, { 24, 10, -1 }, { 145, 10, -2 }, { 111, 10, -2 }, { -58, 10, -2 }, { -117, 10, -2 }, { -99, 10, -2 }, { -227, 10, -2 }, { -17, 10, -2 }, { 73, 10, -2 }, { -11, 10, -2 }, { -121, 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 { 860957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 225, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 25, 14, 21, 7, 27, 26, 12, 18, 22, 13, 8, 16, 10, 19, 15, 24, 2, 20, 4, 23, 3, 9, 11, 5, 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 { "29", "1 -0.19", "10 0.1", "11 -0.15", "13 0.08", "14 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 -0.48", "5 -0.9", "6 0.12", "7 0.3", "8 0.54", "9 0.09" } }, { 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 { 5, 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 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 6 10 11 15 16 17 rings", "6 9 13 14 18 19 20 rings" } } }, count { heavy-atom 21, 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 } } }