PC-Compounds ::= { { id { id cid 4970 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 24, 25, 25, 26, 26 }, aid2 { 15, 25, 17, 25, 22, 26, 23, 26, 16, 7, 9, 20, 8, 27, 28, 11, 15, 10, 29, 30, 12, 31, 32, 13, 19, 14, 18, 16, 33, 34, 16, 21, 17, 24, 22, 35, 24, 36, 37, 38, 39, 23, 40, 23, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -45286, 10, -4 }, { -58824, 10, -4 }, { 57729, 10, -4 }, { 50964, 10, -4 }, { 1356, 10, -4 }, { -4763, 10, -4 }, { -1598, 10, -3 }, { -23721, 10, -4 }, { 4922, 10, -4 }, { 13291, 10, -4 }, { -17774, 10, -4 }, { 22818, 10, -4 }, { -2825, 10, -4 }, { 19035, 10, -4 }, { -37668, 10, -4 }, { 5295, 10, -4 }, { -45509, 10, -4 }, { 36001, 10, -4 }, { -26102, 10, -4 }, { -9636, 10, -4 }, { 28074, 10, -4 }, { 44728, 10, -4 }, { 40872, 10, -4 }, { -40018, 10, -4 }, { -58605, 10, -4 }, { 61624, 10, -4 }, { -12607, 10, -4 }, { -22657, 10, -4 }, { 11928, 10, -4 }, { -271, 10, -4 }, { 19178, 10, -4 }, { 7089, 10, -4 }, { 742, 10, -4 }, { -724, 10, -4 }, { 39306, 10, -4 }, { -21643, 10, -4 }, { -16482, 10, -4 }, { -14819, 10, -4 }, { -1307, 10, -4 }, { 25188, 10, -4 }, { -46201, 10, -4 }, { -63901, 10, -4 }, { -63862, 10, -4 }, { 64987, 10, -4 }, { 69984, 10, -4 } }, y { { -13137, 10, -4 }, { 643, 10, -3 }, { -514, 10, -3 }, { 17929, 10, -4 }, { 8303, 10, -4 }, { -1686, 10, -3 }, { -14244, 10, -4 }, { -1508, 10, -4 }, { -26349, 10, -4 }, { -20577, 10, -4 }, { 11224, 10, -4 }, { -9607, 10, -4 }, { 13555, 10, -4 }, { 401, 10, -3 }, { -1966, 10, -4 }, { 8486, 10, -4 }, { 9194, 10, -4 }, { -13189, 10, -4 }, { 22564, 10, -4 }, { -21764, 10, -4 }, { 13867, 10, -4 }, { -3302, 10, -4 }, { 985, 10, -3 }, { 21618, 10, -4 }, { -7752, 10, -4 }, { 8363, 10, -4 }, { -13293, 10, -4 }, { -22962, 10, -4 }, { -29589, 10, -4 }, { -35379, 10, -4 }, { -28814, 10, -4 }, { -1719, 10, -3 }, { 9099, 10, -4 }, { 24306, 10, -4 }, { -23518, 10, -4 }, { 32346, 10, -4 }, { -14576, 10, -4 }, { -31376, 10, -4 }, { -23008, 10, -4 }, { 24295, 10, -4 }, { 30392, 10, -4 }, { -9798, 10, -4 }, { -12808, 10, -4 }, { 8643, 10, -4 }, { 11252, 10, -4 } }, z { { 2002, 10, -4 }, { -1382, 10, -4 }, { -4377, 10, -4 }, { -5938, 10, -4 }, { 20357, 10, -4 }, { -6414, 10, -4 }, { 2765, 10, -4 }, { -62, 10, -4 }, { -657, 10, -4 }, { 10925, 10, -4 }, { -2023, 10, -4 }, { 6707, 10, -4 }, { -2965, 10, -4 }, { 567, 10, -3 }, { 4, 10, -3 }, { 8757, 10, -4 }, { -1851, 10, -4 }, { 3313, 10, -4 }, { -402, 10, -3 }, { -19339, 10, -4 }, { 1447, 10, -4 }, { -791, 10, -4 }, { -1688, 10, -4 }, { -3914, 10, -4 }, { 1049, 10, -4 }, { -7612, 10, -4 }, { 13136, 10, -4 }, { 281, 10, -3 }, { -8472, 10, -4 }, { 2814, 10, -4 }, { 15198, 10, -4 }, { 19278, 10, -4 }, { -12325, 10, -4 }, { -3656, 10, -4 }, { 385, 10, -3 }, { -5733, 10, -4 }, { -23968, 10, -4 }, { -18412, 10, -4 }, { -26351, 10, -4 }, { 664, 10, -4 }, { -5428, 10, -4 }, { 10423, 10, -4 }, { -7132, 10, -4 }, { -18041, 10, -4 }, { -1139, 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 "0000136A00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824984, 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 { 51056, 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 { "10595046 47 18260830384458661152", "10616163 171 18339075995841367377", "10759866 29 18335416807863906674", "10906281 52 18199189491379982013", "11488393 25 17914631461583429958", "11963148 33 18261668281551070739", "12011746 2 18411695496187331839", "12107183 9 17541652816648127849", "12236239 1 17894630348714909916", "12403259 415 18201710760982730249", "12467345 10 18333453157490369796", "12592029 89 18336264544240061354", "12788726 201 17703232806391474472", "14251751 93 18412258437018055678", "14341114 328 18113896031415504243", "14528608 73 18260831496950013004", "1454969 45 18341608248867864951", "14787075 74 18408318895873235515", "14790565 3 18410578378977283224", "14840074 17 18342171181477373751", "15183329 4 18410016507640440684", "15196674 1 18336544923831163155", "1601671 61 18271524213022443507", "16752209 62 17560515088809174392", "18608769 82 18337112396717905107", "18681886 176 18408320012733706488", "19591789 44 18412539937970291763", "21267235 1 18409173207348220603", "21521721 280 18341620364063096376", "221357 26 18342455945644976856", "22393880 68 18336827468623995732", "23227448 37 18409450331787110054", "23559900 14 18336819883976164177", "23569943 247 14906798691089828460", "26918003 58 9583518715510664168", "3004659 81 18408887300899060402", "335352 9 18408605864698433534", "345986 75 12103017643655855070", "350125 39 18411699881296446825", "4340502 62 16805606957945130554", "474 4 17240490234112885116", "5104073 3 18335135345661257305", "5265222 85 18199195156157028860", "58260988 393 16226042246131528477", "59755656 215 18341898471743183799", "59755656 520 17313100882563226098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50074, 10, -2 }, { 1264, 10, -2 }, { 249, 10, -2 }, { 107, 10, -2 }, { 188, 10, -2 }, { 55, 10, -2 }, { 0, 10, 0 }, { -342, 10, -2 }, { 208, 10, -2 }, { -46, 10, -2 }, { 38, 10, -2 }, { 22, 10, -2 }, { 28, 10, -2 }, { -33, 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 { 1119418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2648, 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 { 6, 1, 16, 3, 5, 15, 7, 17, 10, 8, 11, 13, 9, 2, 14, 12, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.14", "11 -0.14", "12 -0.14", "13 0.2", "14 0.09", "15 0.08", "16 0.42", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.27", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.56", "26 0.56", "3 -0.36", "35 0.15", "36 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.57", "6 -0.81", "7 0.41", "8 -0.14", "9 0.27" } }, { 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 { 22, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 1 2 15 17 25 rings", "5 3 4 22 23 26 rings", "6 12 14 18 21 22 23 rings", "6 8 11 15 17 19 24 rings" } } }, count { heavy-atom 26, 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 } } }