PC-Compounds ::= { { id { id cid 16800645 }, 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 }, element { o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 7, 9, 26, 5, 8, 10, 20, 6, 9, 10, 11, 8, 12, 13, 14, 16, 27, 15, 28, 17, 29, 18, 30, 17, 32, 18, 31, 33, 34, 20, 21, 22, 35, 23, 36, 24, 37, 25, 38, 25, 39, 40 }, order { double, single, single, single, double, single, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 39, 40 }, conformers { { x { { 17478, 10, -4 }, { 25223, 10, -4 }, { 14109, 10, -4 }, { -13807, 10, -4 }, { 13561, 10, -4 }, { 7336, 10, -4 }, { 25931, 10, -4 }, { 20238, 10, -4 }, { 19003, 10, -4 }, { -5941, 10, -4 }, { 14994, 10, -4 }, { 32125, 10, -4 }, { 20815, 10, -4 }, { -11556, 10, -4 }, { 32638, 10, -4 }, { 9377, 10, -4 }, { 26984, 10, -4 }, { -3897, 10, -4 }, { -29135, 10, -4 }, { -20448, 10, -4 }, { -36077, 10, -4 }, { -30419, 10, -4 }, { -44302, 10, -4 }, { -38645, 10, -4 }, { -45586, 10, -4 }, { 29188, 10, -4 }, { 25372, 10, -4 }, { 36528, 10, -4 }, { 1647, 10, -3 }, { -21888, 10, -4 }, { 15344, 10, -4 }, { 37431, 10, -4 }, { 27384, 10, -4 }, { -8267, 10, -4 }, { -19834, 10, -4 }, { -35171, 10, -4 }, { -25122, 10, -4 }, { -49707, 10, -4 }, { -39644, 10, -4 }, { -5199, 10, -3 } }, y { { -13669, 10, -4 }, { 6625, 10, -4 }, { 113, 10, -4 }, { -11291, 10, -4 }, { -8588, 10, -4 }, { -21751, 10, -4 }, { 15867, 10, -4 }, { 12527, 10, -4 }, { -5578, 10, -4 }, { -22746, 10, -4 }, { -33285, 10, -4 }, { 28223, 10, -4 }, { 21821, 10, -4 }, { -35275, 10, -4 }, { 37399, 10, -4 }, { -45814, 10, -4 }, { 34208, 10, -4 }, { -46808, 10, -4 }, { 462, 10, -3 }, { -7267, 10, -4 }, { 8508, 10, -4 }, { 11996, 10, -4 }, { 19768, 10, -4 }, { 23257, 10, -4 }, { 27142, 10, -4 }, { 9149, 10, -4 }, { -32673, 10, -4 }, { 3079, 10, -3 }, { 19462, 10, -4 }, { -36165, 10, -4 }, { -54793, 10, -4 }, { 47037, 10, -4 }, { 41359, 10, -4 }, { -56562, 10, -4 }, { -12658, 10, -4 }, { 286, 10, -3 }, { 9205, 10, -4 }, { 22796, 10, -4 }, { 29005, 10, -4 }, { 35911, 10, -4 } }, z { { 23794, 10, -4 }, { 16157, 10, -4 }, { -8741, 10, -4 }, { -774, 10, -3 }, { 879, 10, -4 }, { -181, 10, -3 }, { 5704, 10, -4 }, { -6582, 10, -4 }, { 14754, 10, -4 }, { -5974, 10, -4 }, { -11, 10, -3 }, { 7683, 10, -4 }, { -17016, 10, -4 }, { -844, 10, -3 }, { -2793, 10, -4 }, { -2574, 10, -4 }, { -15132, 10, -4 }, { -6738, 10, -4 }, { 2316, 10, -4 }, { 2648, 10, -4 }, { 13775, 10, -4 }, { -9454, 10, -4 }, { 13463, 10, -4 }, { -9765, 10, -4 }, { 1694, 10, -4 }, { 25161, 10, -4 }, { 3066, 10, -4 }, { 17279, 10, -4 }, { -26701, 10, -4 }, { -11698, 10, -4 }, { -1266, 10, -4 }, { -1346, 10, -4 }, { -23297, 10, -4 }, { -8661, 10, -4 }, { 12293, 10, -4 }, { 23016, 10, -4 }, { -18523, 10, -4 }, { 22384, 10, -4 }, { -18926, 10, -4 }, { 1451, 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 "01005B8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779278, 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 { 40629, 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 { "10006869 2 18191871347638254451", "10165383 225 17910433693870796129", "10688039 33 17256535119281166023", "10937287 8 18339930414918239277", "11640471 11 18190732218677667144", "11763715 3 16687616415971286234", "11833330 49 17187851359445415014", "12107183 9 18337376241507948200", "12156800 1 14819883684241501123", "12173636 292 18196654214259094191", "12403259 327 17096925759638810395", "12788726 201 17760922239933030746", "13009979 54 17396945400301469722", "13134695 92 17762898767050882063", "138480 1 17907019478301537189", "13965767 371 18334283254235931328", "14363568 33 18193290589088346932", "14713325 29 17692831680085563708", "14955137 171 18264781960714151186", "151778 21 18339095799809391121", "15420108 30 18264745767114133056", "1601671 61 18265051328219966594", "16988056 13 17832982754844450693", "18785283 64 18266190435145924387", "19311894 1 18267309922651380628", "20567600 299 17979910519486663133", "20739085 24 18122620561719142858", "21133410 32 14331705946180090404", "21860390 5 18047183060394703101", "23558518 356 18119523482524928818", "23559900 14 18120384155616502169", "3380486 145 17473790984619948695", "350125 39 18412552028324985151", "3610482 184 16957068185808976788", "474 4 18198331871845872217", "50150288 127 13780395474405555237", "57527358 35 15622512677146086394", "59025328 239 17045936904391302687", "7808743 9 18051702332110576856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 705, 10, -2 }, { 653, 10, -2 }, { 157, 10, -2 }, { 765, 10, -2 }, { 58, 10, -1 }, { 46, 10, -2 }, { -1017, 10, -2 }, { 123, 10, -2 }, { -294, 10, -2 }, { -201, 10, -2 }, { -47, 10, -2 }, { -55, 10, -2 }, { -115, 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 { 1098653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 27, 8, 20, 25, 26, 23, 16, 11, 15, 17, 12, 7, 5, 24, 21, 2, 19, 14, 6, 4, 9, 10, 18, 13, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.55", "20 0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "5 0.36", "6 0.09", "7 0.12", "8 0.18", "9 0.63" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 19 21 22 23 24 25 rings", "6 2 3 5 7 8 9 rings", "6 6 10 11 14 16 18 rings", "6 7 8 12 13 15 17 rings" } } }, count { heavy-atom 25, 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 2 } } }