PC-Compounds ::= { { id { id cid 65392735 }, 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 }, element { cl, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 6, 9, 11, 5, 6, 7, 11, 8, 17, 18, 19, 20, 10, 21, 22, 9, 23, 24, 25, 26, 12, 13, 14, 27, 15, 28, 16, 29, 16, 30 }, order { single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 11, 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 }, conformers { { x { { -50986, 10, -4 }, { 39003, 10, -4 }, { 10639, 10, -4 }, { 14548, 10, -4 }, { 13812, 10, -4 }, { 28365, 10, -4 }, { 3573, 10, -4 }, { 26098, 10, -4 }, { 38877, 10, -4 }, { -10051, 10, -4 }, { 12356, 10, -4 }, { -17263, 10, -4 }, { -15503, 10, -4 }, { -29925, 10, -4 }, { -28166, 10, -4 }, { -35377, 10, -4 }, { 5021, 10, -4 }, { 13234, 10, -4 }, { 2959, 10, -3 }, { 29625, 10, -4 }, { 3919, 10, -4 }, { 5213, 10, -4 }, { 25924, 10, -4 }, { 25833, 10, -4 }, { 40026, 10, -4 }, { 47559, 10, -4 }, { -13258, 10, -4 }, { -1009, 10, -3 }, { -35444, 10, -4 }, { -32299, 10, -4 } }, y { { -4095, 10, -4 }, { 162, 10, -3 }, { 22495, 10, -4 }, { 197, 10, -3 }, { -1119, 10, -3 }, { 3267, 10, -4 }, { 2145, 10, -4 }, { -13242, 10, -4 }, { -11256, 10, -4 }, { 582, 10, -4 }, { 13482, 10, -4 }, { 11856, 10, -4 }, { -1214, 10, -3 }, { 10408, 10, -4 }, { -13588, 10, -4 }, { -2314, 10, -4 }, { -11597, 10, -4 }, { -19711, 10, -4 }, { 13157, 10, -4 }, { -4146, 10, -4 }, { 11481, 10, -4 }, { -5874, 10, -4 }, { -23256, 10, -4 }, { -6016, 10, -4 }, { -18985, 10, -4 }, { -11883, 10, -4 }, { 21854, 10, -4 }, { -21025, 10, -4 }, { 19283, 10, -4 }, { -23561, 10, -4 } }, z { { -9705, 10, -4 }, { 1275, 10, -4 }, { -12169, 10, -4 }, { 4007, 10, -4 }, { -3994, 10, -4 }, { 10691, 10, -4 }, { 14749, 10, -4 }, { -12852, 10, -4 }, { -4847, 10, -4 }, { 8653, 10, -4 }, { -5066, 10, -4 }, { 4719, 10, -4 }, { 6917, 10, -4 }, { -947, 10, -4 }, { 1251, 10, -4 }, { -2682, 10, -4 }, { -10531, 10, -4 }, { 2906, 10, -4 }, { 15265, 10, -4 }, { 18684, 10, -4 }, { 2054, 10, -3 }, { 22078, 10, -4 }, { -17285, 10, -4 }, { -21097, 10, -4 }, { 2843, 10, -4 }, { -11483, 10, -4 }, { 6159, 10, -4 }, { 10051, 10, -4 }, { -3934, 10, -4 }, { -17, 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 "03E5D05F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 394429, 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 { 20298, 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 { "10465860 71 18261687999232930588", "10922523 26 18413109463508100223", "11769659 78 17988363667838374370", "11806522 49 18060419105802680774", "13296908 3 17560803190888637426", "13571099 22 18273216399835062315", "13705890 14 18273495658951338282", "14115302 16 18271807973111704983", "14250199 8 18188215406845089565", "14350558 41 18059862769834988766", "14911166 2 17967812743284949323", "14943859 89 15719113560990578835", "14993402 34 18040996228381322555", "15309172 13 13190339071708202907", "15375462 189 15984812744723538391", "15775835 57 16805317795230128043", "15848700 24 18333729092159631052", "16945 1 18113626663819589185", "17834072 14 18342455941318075104", "18186145 218 17967528004528752065", "18981168 100 14997714184875269325", "19862831 5 17821727243294028547", "200 152 17131829859146816115", "201361 129 9799426511280342452", "20201158 50 18273497866374988115", "20233049 118 16950274096737287460", "20279233 1 18272371979210590186", "20645476 183 17822001034965098283", "20645477 70 17775566416312690910", "20871999 31 18260556575734472781", "21119208 17 18333726927511846927", "21730867 7 17775284980148746410", "22646028 28 16630525124669576927", "231179 274 10737281363687549183", "23402539 116 18335975368244492284", "23557571 272 18342730810983660265", "23559900 14 18130783426475143264", "2748010 2 17751372900036330153", "276578 36 10592045756389017044", "2871803 45 18272368650695461719", "296302 2 17704073996931241457", "3060560 45 18114452422816915507", "3286 77 17632571639201587192", "465052 167 15697710519547779141", "5262128 65 18335998535435360613", "57812782 119 18202281402947895050", "69090 78 18202277013876667711", "7364860 26 18268712886297377112", "74978 22 17749958863500082771", "76465 3 18267017246489437546", "81228 2 17970641679519529768", "9709674 26 18202287987217487159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32029, 10, -2 }, { 776, 10, -2 }, { 165, 10, -2 }, { 121, 10, -2 }, { 387, 10, -2 }, { 23, 10, -2 }, { -1, 10, -2 }, { -221, 10, -2 }, { 203, 10, -2 }, { -34, 10, -2 }, { 48, 10, -2 }, { -25, 10, -2 }, { 13, 10, -2 }, { 26, 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 { 665474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 11, 7, 12, 6, 14, 2, 8, 10, 3, 9, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 -0.14", "11 0.36", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.56", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "4 0.2", "6 0.28", "7 0.14", "9 0.28" } }, { 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 { 32, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 10 12 13 14 15 16 rings", "6 2 4 5 6 8 9 rings" } } }, count { heavy-atom 16, 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 1 } } }