PC-Compounds ::= { { id { id cid 67562277 }, 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 }, element { s, o, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 4, 9, 7, 14, 5, 9, 5, 6, 8, 7, 21, 10, 10, 22, 11, 23, 13, 24, 13, 15, 16, 25, 17, 26, 27, 18, 28, 19, 29, 30, 31, 32, 20, 33, 20, 34, 35 }, order { single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 24, right 13, rtop 25, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 7373, 10, -4 }, { 56796, 10, -4 }, { 2044, 10, -4 }, { 20697, 10, -4 }, { 15856, 10, -4 }, { 34441, 10, -4 }, { 43398, 10, -4 }, { 25123, 10, -4 }, { -3389, 10, -4 }, { 38822, 10, -4 }, { -17249, 10, -4 }, { -41888, 10, -4 }, { -27429, 10, -4 }, { 61403, 10, -4 }, { -4645, 10, -3 }, { -51012, 10, -4 }, { 75559, 10, -4 }, { -60137, 10, -4 }, { -64698, 10, -4 }, { -6926, 10, -3 }, { 3769, 10, -3 }, { 21656, 10, -4 }, { 45889, 10, -4 }, { -20077, 10, -4 }, { -2479, 10, -3 }, { 55287, 10, -4 }, { 6122, 10, -3 }, { -39715, 10, -4 }, { -47639, 10, -4 }, { 82152, 10, -4 }, { 75936, 10, -4 }, { 7946, 10, -3 }, { -63697, 10, -4 }, { -71805, 10, -4 }, { -79917, 10, -4 } }, y { { 15051, 10, -4 }, { -136, 10, -3 }, { -9672, 10, -4 }, { 4226, 10, -4 }, { -861, 10, -3 }, { 69, 10, -2 }, { -3683, 10, -4 }, { -19125, 10, -4 }, { 2089, 10, -4 }, { -16535, 10, -4 }, { 4845, 10, -4 }, { -1354, 10, -4 }, { -4193, 10, -4 }, { 11599, 10, -4 }, { 11727, 10, -4 }, { -11748, 10, -4 }, { 10468, 10, -4 }, { 14415, 10, -4 }, { -9061, 10, -4 }, { 4021, 10, -4 }, { 16973, 10, -4 }, { -29202, 10, -4 }, { -24687, 10, -4 }, { 15122, 10, -4 }, { -14581, 10, -4 }, { 15951, 10, -4 }, { 18178, 10, -4 }, { 20088, 10, -4 }, { -22003, 10, -4 }, { 615, 10, -3 }, { 381, 10, -3 }, { 20267, 10, -4 }, { 24592, 10, -4 }, { -17153, 10, -4 }, { 6111, 10, -4 } }, z { { 4049, 10, -4 }, { 2706, 10, -4 }, { -1009, 10, -4 }, { 2429, 10, -4 }, { -271, 10, -4 }, { 3475, 10, -4 }, { 1743, 10, -4 }, { -1977, 10, -4 }, { 1099, 10, -4 }, { -947, 10, -4 }, { 1117, 10, -4 }, { -85, 10, -3 }, { -1044, 10, -4 }, { -106, 10, -3 }, { -2476, 10, -4 }, { 957, 10, -4 }, { -6304, 10, -4 }, { -2292, 10, -4 }, { 114, 10, -3 }, { -485, 10, -4 }, { 5866, 10, -4 }, { -4084, 10, -4 }, { -2277, 10, -4 }, { 3295, 10, -4 }, { -296, 10, -3 }, { -9064, 10, -4 }, { 7698, 10, -4 }, { -4109, 10, -4 }, { 2251, 10, -4 }, { 1298, 10, -4 }, { -1499, 10, -3 }, { -9196, 10, -4 }, { -3603, 10, -4 }, { 2548, 10, -4 }, { -352, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0406EB2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563907, 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 { 25444, 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 { "10050765 1 18122907525996197936", "10319688 140 16701474347063572750", "10595046 47 18410854331068805723", "10835480 77 18336822001320902397", "10968037 39 18413107269233343181", "11315181 36 18410857668875729121", "11719270 70 18342171138438776434", "12091667 2 18409167727766522923", "12107183 9 17477488608475902835", "12236239 1 17846217735310723155", "12516196 113 18131348609495268097", "13073987 5 18337674114358051515", "13533116 47 13901918764946631446", "13899415 154 17775287179441190128", "14123256 10 18272371979906753316", "14251718 22 18334857212448397577", "14251732 16 18408040727651765705", "14251764 18 18333729130439679745", "14341114 176 18412548691614631971", "14933364 13 18411138039217669481", "15048467 5 18333450950098647516", "15183329 4 18341611491203864585", "17093844 174 16805039619584892133", "17844677 252 18411423904094282753", "18335252 98 18408328800168079451", "18681886 176 18271518797121567329", "200 152 18060415794820505281", "20645477 70 18270963436170058295", "21049683 271 18338801220487059801", "21150785 3 17846780723491744692", "21267235 1 18271811173205524206", "220451 1 17203605982634999767", "22224240 67 14851884785869481672", "23035841 295 11240001157124519069", "23402539 116 17822006502341830181", "23536379 177 18334856091577958529", "23559900 14 18340761620397678113", "239999 70 18343023250975175150", "28498 318 10303824167830005280", "300161 21 17749384837459170019", "3004659 81 18262238815972883986", "34797466 226 16343706560508979576", "3545911 37 18343300379449587691", "4073 2 18186243935162475339", "4214541 1 18411135815099693993", "4325135 7 18335139808205909436", "4340502 62 16877659059389994746", "445580 37 18202572756281353944", "4463277 17 18411981360093221576", "5104073 3 18128249000084931739", "542803 24 17603588517347036127", "5486654 2 18343303682453686942", "5758199 1 18040155123582262378", "59755656 215 18343304751816108894" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40459, 10, -2 }, { 1989, 10, -2 }, { 163, 10, -2 }, { 67, 10, -2 }, { 31, 10, -1 }, { 23, 10, -2 }, { 0, 10, 0 }, { -401, 10, -2 }, { -2, 10, 0 }, { -5, 10, -1 }, { -6, 10, -2 }, { -15, 10, -2 }, { -5, 10, -2 }, { 8, 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 { 863233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 5, 15, 12, 8, 10, 7, 9, 3, 4, 2, 6, 11, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.15", "11 -0.11", "12 0.03", "13 -0.18", "14 0.28", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "4 0.04", "5 0.23", "6 -0.15", "7 0.08", "8 -0.15", "9 0.33" } }, { 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 { 4, 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 { "5", "1 2 acceptor", "1 3 acceptor", "5 1 3 4 5 9 rings", "6 12 15 16 18 19 20 rings", "6 4 5 6 7 8 10 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }