PC-Compound ::= { id { id cid 4601 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20 }, aid2 { 3, 6, 8, 18, 19, 4, 5, 21, 7, 9, 10, 11, 8, 22, 23, 12, 13, 24, 25, 14, 26, 16, 27, 17, 28, 15, 29, 30, 31, 32, 15, 33, 34, 20, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 21, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 5761, 10, -4 }, { 42578, 10, -4 }, { -4197, 10, -4 }, { -278, 10, -3 }, { -17964, 10, -4 }, { 18827, 10, -4 }, { 471, 10, -4 }, { 28943, 10, -4 }, { -4821, 10, -4 }, { -28116, 10, -4 }, { -20074, 10, -4 }, { 1724, 10, -4 }, { 2692, 10, -4 }, { -357, 10, -3 }, { -297, 10, -4 }, { -40795, 10, -4 }, { -32754, 10, -4 }, { 45227, 10, -4 }, { 52259, 10, -4 }, { -43114, 10, -4 }, { -2788, 10, -4 }, { 20165, 10, -4 }, { 20242, 10, -4 }, { 26896, 10, -4 }, { 2747, 10, -3 }, { -7195, 10, -4 }, { -26424, 10, -4 }, { -12198, 10, -4 }, { 4275, 10, -4 }, { -6329, 10, -4 }, { 11135, 10, -4 }, { 5065, 10, -4 }, { -5101, 10, -4 }, { 69, 10, -3 }, { -48862, 10, -4 }, { -34568, 10, -4 }, { 55887, 10, -4 }, { 40107, 10, -4 }, { 42551, 10, -4 }, { 62446, 10, -4 }, { 51869, 10, -4 }, { 50444, 10, -4 }, { -52987, 10, -4 } }, y { { 11598, 10, -4 }, { 11232, 10, -4 }, { 2969, 10, -4 }, { -11181, 10, -4 }, { 8802, 10, -4 }, { 6405, 10, -4 }, { -21505, 10, -4 }, { 16093, 10, -4 }, { -13367, 10, -4 }, { 6072, 10, -4 }, { 16733, 10, -4 }, { -34444, 10, -4 }, { -19181, 10, -4 }, { -26305, 10, -4 }, { -36843, 10, -4 }, { 11446, 10, -4 }, { 22107, 10, -4 }, { 941, 10, -3 }, { 20496, 10, -4 }, { 19463, 10, -4 }, { 3447, 10, -4 }, { 5356, 10, -4 }, { -33, 10, -2 }, { 1713, 10, -3 }, { 26074, 10, -4 }, { -532, 10, -3 }, { -164, 10, -4 }, { 18905, 10, -4 }, { -42771, 10, -4 }, { -15197, 10, -4 }, { -12447, 10, -4 }, { -28536, 10, -4 }, { -28169, 10, -4 }, { -46915, 10, -4 }, { 9385, 10, -4 }, { 2834, 10, -3 }, { 7423, 10, -4 }, { 61, 10, -3 }, { 18224, 10, -4 }, { 16592, 10, -4 }, { 30399, 10, -4 }, { 21684, 10, -4 }, { 23644, 10, -4 } }, z { { -24, 10, -3 }, { -1968, 10, -4 }, { 5081, 10, -4 }, { -185, 10, -4 }, { 267, 10, -3 }, { 1859, 10, -4 }, { 8427, 10, -4 }, { -4053, 10, -4 }, { -13698, 10, -4 }, { 11667, 10, -4 }, { -8469, 10, -4 }, { 3366, 10, -4 }, { 23012, 10, -4 }, { -18756, 10, -4 }, { -10226, 10, -4 }, { 9448, 10, -4 }, { -10685, 10, -4 }, { 12299, 10, -4 }, { -7822, 10, -4 }, { -1727, 10, -4 }, { 15932, 10, -4 }, { 12659, 10, -4 }, { -3, 10, -1 }, { -14787, 10, -4 }, { 295, 10, -4 }, { -20576, 10, -4 }, { 20394, 10, -4 }, { -1562, 10, -3 }, { 9868, 10, -4 }, { 27763, 10, -4 }, { 24729, 10, -4 }, { 28211, 10, -4 }, { -29346, 10, -4 }, { -14169, 10, -4 }, { 1642, 10, -3 }, { -19393, 10, -4 }, { 13969, 10, -4 }, { 16317, 10, -4 }, { 18241, 10, -4 }, { -6798, 10, -4 }, { -3141, 10, -4 }, { -18563, 10, -4 }, { -3456, 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 "000011F900000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618806, 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 { 20297, 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 { "107951 10 18041860479593162418", "11578080 2 15940063523279187335", "12592029 89 18335139730875425216", "12707595 3 17615979807497612787", "12788726 201 18051120686364683810", "13004483 165 17550100806934592054", "13149001 5 17774151460885979896", "13257819 101 17241028926117451589", "133893 2 17979089183983638520", "13681431 1 17621597216049813915", "14251751 93 18410851088014984827", "15502722 9 18195810665686952189", "15906896 17 18191590954507453226", "16752209 62 18197479917247629346", "17539 30 17911512413382758718", "1813 80 11314314901498636448", "18222031 100 11169921584257540792", "20197701 30 18411695474190294744", "204376 136 18411420600599670401", "21524375 3 18409167731375960881", "21756936 100 17968379069610608456", "22224240 67 18341905125428247249", "23419403 2 17621936037446269699", "23558518 356 17902504127981540944", "23559900 14 17757265981940430027", "23598288 3 17827661445046092004", "23728640 28 18268149936670698186", "298252 57 18341891896221833762", "3027735 51 17915742174902450694", "3411729 13 18192152599128608569", "3729539 64 18053971471345079222", "3759504 43 18336550507446994420", "394222 165 18263356988943060760", "53917941 68 18268691969964686796", "559249 180 18410854378782833862", "6138700 20 18050576145163417278", "633830 44 17844825705918544309", "6669772 16 18343027649285274846", "7364860 26 18123470475569635745", "81228 2 17762603384795811657", "81539 233 18335983047804260125", "9841814 1 17540818291896934513", "9862522 239 18409728499491153835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40074, 10, -2 }, { 756, 10, -2 }, { 408, 10, -2 }, { 16, 10, -1 }, { 598, 10, -2 }, { 425, 10, -2 }, { -24, 10, -2 }, { -1055, 10, -2 }, { -26, 10, -2 }, { 3, 10, -1 }, { 118, 10, -2 }, { -1, 10, -1 }, { 95, 10, -2 }, { -23, 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 { 838468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2283, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 39, 16, 38, 18, 29, 25, 12, 28, 40, 5, 6, 20, 26, 1, 10, 35, 41, 21, 30, 23, 33, 24, 32, 15, 42, 7, 34, 9, 17, 31, 19, 11, 3, 8, 14, 36, 37, 27, 2, 13, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.56", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.27", "19 0.27", "2 -0.81", "20 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.14", "43 0.15", "5 -0.14", "6 0.28", "7 -0.14", "8 0.27", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 1 acceptor", "1 2 cation", "6 4 7 9 12 14 15 rings", "6 5 10 11 16 17 20 rings" } } }, count { heavy-atom 20, 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 } }