PC-Compounds ::= { { id { id cid 9896434 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { p, o, o, o, o, o, o, o, o, n, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 4, 7, 8, 9, 19, 28, 22, 29, 24, 23, 30, 26, 53, 54, 11, 26, 36, 12, 14, 31, 13, 32, 33, 15, 34, 35, 16, 18, 17, 20, 17, 21, 19, 24, 37, 22, 23, 38, 25, 39, 23, 25, 40, 27, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 12, bottom 14, below 31, parity clockwise, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 55418, 10, -4 }, { -16615, 10, -4 }, { -43284, 10, -4 }, { 43783, 10, -4 }, { -52848, 10, -4 }, { 1597, 10, -3 }, { 68962, 10, -4 }, { 55252, 10, -4 }, { 54445, 10, -4 }, { -762, 10, -4 }, { 7799, 10, -4 }, { 1442, 10, -4 }, { -751, 10, -3 }, { 12171, 10, -4 }, { -16826, 10, -4 }, { 2818, 10, -4 }, { -11741, 10, -4 }, { 25902, 10, -4 }, { -20899, 10, -4 }, { -30645, 10, -4 }, { 7716, 10, -4 }, { -34621, 10, -4 }, { -39487, 10, -4 }, { 30459, 10, -4 }, { 21375, 10, -4 }, { 4123, 10, -4 }, { -6903, 10, -4 }, { -14091, 10, -4 }, { -53267, 10, -4 }, { -58137, 10, -4 }, { 16666, 10, -4 }, { -4252, 10, -4 }, { 9482, 10, -4 }, { -1329, 10, -4 }, { -13207, 10, -4 }, { -10816, 10, -4 }, { 32793, 10, -4 }, { -3454, 10, -3 }, { 943, 10, -4 }, { 24843, 10, -4 }, { -27, 10, -2 }, { -12021, 10, -4 }, { -14082, 10, -4 }, { -5917, 10, -4 }, { -2308, 10, -3 }, { -11138, 10, -4 }, { -62661, 10, -4 }, { -54987, 10, -4 }, { -50175, 10, -4 }, { -5359, 10, -3 }, { -68906, 10, -4 }, { -56467, 10, -4 }, { 77581, 10, -4 }, { 61146, 10, -4 } }, y { { -3863, 10, -4 }, { -17314, 10, -4 }, { -13374, 10, -4 }, { -15046, 10, -4 }, { 957, 10, -4 }, { 29653, 10, -4 }, { -12622, 10, -4 }, { 189, 10, -4 }, { 7562, 10, -4 }, { 22155, 10, -4 }, { 16957, 10, -4 }, { 18593, 10, -4 }, { 7153, 10, -4 }, { 2731, 10, -4 }, { 1665, 10, -4 }, { -7859, 10, -4 }, { -5677, 10, -4 }, { 125, 10, -4 }, { -10681, 10, -4 }, { 3803, 10, -4 }, { -20742, 10, -4 }, { -8511, 10, -4 }, { -1269, 10, -4 }, { -12716, 10, -4 }, { -23139, 10, -4 }, { 28062, 10, -4 }, { 32346, 10, -4 }, { -9419, 10, -4 }, { -22473, 10, -4 }, { 12756, 10, -4 }, { 23439, 10, -4 }, { 27981, 10, -4 }, { 19743, 10, -4 }, { -1069, 10, -4 }, { 10674, 10, -4 }, { 21119, 10, -4 }, { 8427, 10, -4 }, { 9451, 10, -4 }, { -29217, 10, -4 }, { -332, 10, -2 }, { 38069, 10, -4 }, { 23525, 10, -4 }, { 38644, 10, -4 }, { -2375, 10, -4 }, { -3985, 10, -4 }, { -16114, 10, -4 }, { -17161, 10, -4 }, { -29817, 10, -4 }, { -27864, 10, -4 }, { 21677, 10, -4 }, { 13022, 10, -4 }, { 12653, 10, -4 }, { -7969, 10, -4 }, { 7391, 10, -4 } }, z { { 13, 10, -4 }, { -15583, 10, -4 }, { -12388, 10, -4 }, { -1297, 10, -4 }, { 9216, 10, -4 }, { -17135, 10, -4 }, { -1316, 10, -4 }, { 15671, 10, -4 }, { -9675, 10, -4 }, { -2796, 10, -4 }, { 7678, 10, -4 }, { 21627, 10, -4 }, { 26553, 10, -4 }, { 4669, 10, -4 }, { 16034, 10, -4 }, { 3304, 10, -4 }, { 5048, 10, -4 }, { 3089, 10, -4 }, { -4402, 10, -4 }, { 17275, 10, -4 }, { 382, 10, -4 }, { -3041, 10, -4 }, { 7783, 10, -4 }, { 187, 10, -4 }, { -117, 10, -3 }, { -14312, 10, -4 }, { -2362, 10, -3 }, { -27153, 10, -4 }, { -7834, 10, -4 }, { 3194, 10, -4 }, { 7638, 10, -4 }, { 21896, 10, -4 }, { 29024, 10, -4 }, { 30401, 10, -4 }, { 35248, 10, -4 }, { -1781, 10, -4 }, { 4228, 10, -4 }, { 25716, 10, -4 }, { -467, 10, -4 }, { -3367, 10, -4 }, { -31935, 10, -4 }, { -27562, 10, -4 }, { -18289, 10, -4 }, { -25332, 10, -4 }, { -30228, 10, -4 }, { -3528, 10, -3 }, { -6068, 10, -4 }, { -15758, 10, -4 }, { 119, 10, -3 }, { 7614, 10, -4 }, { 5065, 10, -4 }, { -7623, 10, -4 }, { -1841, 10, -4 }, { 18768, 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 "009701F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 868855, 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 { 6097, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 15502381102152872201", "11578080 2 18057294285030022505", "11582403 64 15190763262520830528", "12166972 35 18340768255404485027", "12236239 1 18202284710104660266", "12293681 4 17531259326678466689", "12422481 6 18338525122982957284", "12788726 201 17603861149028698344", "13009979 54 18341902939068204289", "13782708 43 16515975881378747091", "13911987 19 17749685068600585414", "14028597 1 16443624571602488649", "14415361 192 18116406217105821976", "14840074 17 18409738382733128356", "14910302 57 16916521242218296310", "15439362 3 17972601253615850909", "15840311 113 18202567293425643657", "15849732 13 18202283589455422919", "17357779 13 18335127679171020012", "17980427 23 18199208212425494769", "1813 80 18409176493335896966", "18336668 15 18343301491761747417", "18769570 83 17604431786746823281", "20511986 3 18202272624419825040", "20642791 178 18339091474929836951", "21267235 1 17846501473630294851", "21304253 335 18057901151493225417", "21304303 282 16591089924832730540", "21304303 64 18041285460354203068", "21641784 216 17750249032039383476", "23175994 123 17749400260016700057", "23352939 185 18409167735855629052", "23419403 2 17772154670718885984", "23559900 14 18265604576122230939", "335352 9 17703789207257811961", "34797466 226 15626227952921968722", "34934 24 18131348570745837819", "469060 322 18334576811387538708", "484989 97 17845075438015869167" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5693, 10, -1 }, { 1138, 10, -2 }, { 29, 10, -1 }, { 215, 10, -2 }, { 757, 10, -2 }, { 168, 10, -2 }, { -3, 10, -1 }, { -469, 10, -2 }, { 38, 10, -2 }, { -13, 10, -2 }, { -182, 10, -2 }, { -98, 10, -2 }, { 128, 10, -2 }, { -112, 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 { 1203635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3203, 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 "2010.05.05" }, value ivec { 1, 7, 10, 4, 2, 11, 8, 6, 3, 9, 12, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.51", "10 -0.73", "11 0.44", "13 0.14", "14 -0.14", "15 -0.14", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 -0.15", "26 0.57", "27 0.06", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.35", "40 0.15", "5 -0.36", "53 0.5", "54 0.5", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 76, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "6 14 16 18 21 24 25 rings", "6 15 17 19 20 22 23 rings", "7 11 12 13 14 15 16 17 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }