PC-Compounds ::= { { id { id cid 69785 }, 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 }, element { s, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, o, o, n, c, c, c, c, c, c, c, c, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 21, 21, 22, 22, 23, 24, 25, 26, 28 }, aid2 { 19, 20, 21, 27, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 23, 24, 25, 26, 27, 28, 29 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 41772, 10, -4 }, { 7277, 10, -4 }, { -8154, 10, -4 }, { 14956, 10, -4 }, { 728, 10, -4 }, { -1724, 10, -4 }, { -15908, 10, -4 }, { 25141, 10, -4 }, { 1247, 10, -3 }, { -13562, 10, -4 }, { -26274, 10, -4 }, { 24199, 10, -4 }, { 36703, 10, -4 }, { -38523, 10, -4 }, { -24922, 10, -4 }, { -46364, 10, -4 }, { -3258, 10, -3 }, { -48834, 10, -4 }, { 49563, 10, -4 }, { 35028, 10, -4 }, { 51688, 10, -4 }, { -426, 10, -4 }, { 8622, 10, -4 }, { -9509, 10, -4 }, { 19015, 10, -4 }, { -19939, 10, -4 }, { 29829, 10, -4 }, { -30624, 10, -4 }, { -39647, 10, -4 }, { 47856, 10, -4 }, { 57855, 10, -4 } }, y { { 7215, 10, -4 }, { 16293, 10, -4 }, { 16282, 10, -4 }, { 9248, 10, -4 }, { -7049, 10, -4 }, { -6868, 10, -4 }, { 9451, 10, -4 }, { -15581, 10, -4 }, { -19218, 10, -4 }, { -19223, 10, -4 }, { -15122, 10, -4 }, { 1725, 10, -4 }, { -14805, 10, -4 }, { -14029, 10, -4 }, { 1127, 10, -4 }, { 2277, 10, -4 }, { 17822, 10, -4 }, { 11281, 10, -4 }, { -509, 10, -4 }, { 19349, 10, -4 }, { 10693, 10, -4 }, { 7996, 10, -4 }, { 218, 10, -4 }, { 315, 10, -4 }, { -9298, 10, -4 }, { -9147, 10, -4 }, { -3939, 10, -4 }, { -3582, 10, -4 }, { 7076, 10, -4 }, { 16685, 10, -4 }, { 3251, 10, -4 } }, z { { 177, 10, -3 }, { -7584, 10, -4 }, { 7581, 10, -4 }, { 17483, 10, -4 }, { 17911, 10, -4 }, { -18103, 10, -4 }, { -17374, 10, -4 }, { 14159, 10, -4 }, { -3003, 10, -4 }, { 2849, 10, -4 }, { -14251, 10, -4 }, { -16562, 10, -4 }, { -10251, 10, -4 }, { 9401, 10, -4 }, { 16931, 10, -4 }, { -10865, 10, -4 }, { -4243, 10, -4 }, { 8771, 10, -4 }, { 11264, 10, -4 }, { 5929, 10, -4 }, { -11569, 10, -4 }, { -8, 10, -4 }, { 9484, 10, -4 }, { -9521, 10, -4 }, { 3695, 10, -4 }, { -3726, 10, -4 }, { -5579, 10, -4 }, { 5563, 10, -4 }, { -151, 10, -4 }, { -18984, 10, -4 }, { -15054, 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 "0001109900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 144258, 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 { 15241, 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 18260549978881081259", "10948715 1 18342457075194716026", "11132069 177 17894914027004354287", "12011746 2 16128379250695792129", "12173636 292 18040993999715399583", "12236239 1 17385722500142826793", "12403814 3 17676200282135127839", "12788726 201 18058734593743666824", "128620 24 17967816046215052758", "12969540 114 18261376837669110711", "13224815 77 17676487258954323302", "15375358 24 18344145903706867502", "15788980 27 18187078451787164682", "1601671 61 17989486316544677368", "16752209 62 15410624631473123338", "16945 1 17775002332703999131", "17349148 13 8070027778738387324", "17862501 102 8935001460133197541", "1813 80 15719401620110080095", "18186145 218 17603585205716501150", "200 152 13479130194157554465", "23402539 116 16008743632492475702", "23557571 272 17968949711217337434", "23559900 14 18059580161762606062", "296302 2 17821451278586207296", "34934 24 18408884027263679261", "474 4 17968100875646072644", "5104073 3 18334859419760966642", "633830 44 18131354059993083999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46028, 10, -2 }, { 891, 10, -2 }, { 169, 10, -2 }, { 155, 10, -2 }, { 128, 10, -2 }, { 8, 10, -2 }, { 3, 10, -2 }, { -186, 10, -2 }, { 2, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { 11, 10, -2 }, { 8, 10, -2 }, { -3, 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 { 982931, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 238, 184, 90, 209, 132, 38, 218, 158, 57, 122, 60, 173, 131, 211, 7, 167, 45, 239, 200, 50, 201, 119, 64, 190, 13, 20, 188, 70, 104, 208, 139, 210, 149, 121, 107, 222, 37, 35, 179, 25, 147, 31, 39, 154, 46, 223, 170, 43, 47, 174, 86, 125, 83, 232, 100, 135, 11, 191, 136, 117, 128, 196, 74, 108, 185, 95, 206, 23, 53, 61, 199, 180, 127, 146, 84, 62, 198, 227, 12, 36, 89, 172, 219, 73, 178, 19, 138, 42, 33, 177, 160, 56, 69, 32, 80, 65, 169, 141, 194, 118, 116, 93, 48, 168, 225, 193, 182, 99, 96, 120, 58, 217, 16, 197, 112, 15, 68, 18, 113, 237, 130, 153, 40, 176, 137, 235, 212, 213, 157, 51, 49, 103, 85, 171, 162, 145, 187, 97, 6, 175, 164, 71, 2, 78, 41, 204, 165, 8, 72, 59, 29, 126, 181, 30, 77, 115, 161, 151, 129, 134, 63, 226, 55, 123, 221, 91, 44, 203, 102, 220, 26, 79, 105, 10, 28, 94, 207, 148, 166, 101, 192, 88, 66, 228, 152, 215, 133, 236, 52, 114, 186, 75, 230, 233, 67, 189, 156, 109, 92, 229, 82, 216, 98, 140, 54, 4, 81, 143, 195, 106, 214, 142, 17, 155, 34, 234, 87, 5, 150, 111, 76, 27, 124, 231, 144, 163, 3, 14, 9, 183, 205, 224, 22, 202, 24, 159, 110, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.33", "10 -0.34", "11 -0.34", "12 -0.34", "13 -0.34", "14 -0.34", "15 -0.34", "16 -0.34", "17 -0.34", "18 -0.34", "19 -0.65", "2 -0.34", "20 -0.65", "21 -0.98", "22 0.68", "23 0.68", "24 0.68", "25 0.68", "26 0.68", "27 0.79", "28 0.68", "29 1.02", "3 -0.34", "30 0.42", "31 0.42", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { 8, 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 { "3", "1 19 acceptor", "1 20 acceptor", "1 21 donor" } } }, count { heavy-atom 29, 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 } } }