PC-Compound ::= { id { id cid 9213 }, 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 }, element { o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15 }, aid2 { 4, 5, 6, 8, 4, 7, 8, 9, 6, 10, 11, 12, 17, 16, 13, 18, 14, 19, 15, 20, 13, 21, 22, 15, 23, 24 }, order { single, single, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -7, 10, -3 }, { 6987, 10, -4 }, { -14825, 10, -4 }, { -11573, 10, -4 }, { 11541, 10, -4 }, { 14843, 10, -4 }, { -27149, 10, -4 }, { -5958, 10, -4 }, { -20652, 10, -4 }, { 20327, 10, -4 }, { 27166, 10, -4 }, { -36112, 10, -4 }, { -32868, 10, -4 }, { 32463, 10, -4 }, { 3588, 10, -3 }, { -11003, 10, -4 }, { -2988, 10, -3 }, { -18285, 10, -4 }, { 17717, 10, -4 }, { 30106, 10, -4 }, { -45668, 10, -4 }, { -39903, 10, -4 }, { 39255, 10, -4 }, { 45358, 10, -4 } }, y { { -8556, 10, -4 }, { 19266, 10, -4 }, { 7878, 10, -4 }, { -5239, 10, -4 }, { -5161, 10, -4 }, { 8078, 10, -4 }, { 10748, 10, -4 }, { 19137, 10, -4 }, { -1555, 10, -3 }, { -15673, 10, -4 }, { 10475, 10, -4 }, { 405, 10, -4 }, { -1273, 10, -3 }, { -1308, 10, -3 }, { 3, 10, -4 }, { 28762, 10, -4 }, { 20946, 10, -4 }, { -25783, 10, -4 }, { -25894, 10, -4 }, { 20649, 10, -4 }, { 2596, 10, -4 }, { -20753, 10, -4 }, { -2123, 10, -3 }, { 2093, 10, -4 } }, z { { -11029, 10, -4 }, { -4618, 10, -4 }, { -945, 10, -4 }, { -4335, 10, -4 }, { -4531, 10, -4 }, { -1424, 10, -4 }, { 4983, 10, -4 }, { -4081, 10, -4 }, { -1805, 10, -4 }, { -1648, 10, -4 }, { 4844, 10, -4 }, { 7693, 10, -4 }, { 4307, 10, -4 }, { 4658, 10, -4 }, { 7931, 10, -4 }, { -6039, 10, -4 }, { 7564, 10, -4 }, { -4593, 10, -4 }, { -4262, 10, -4 }, { 7346, 10, -4 }, { 12367, 10, -4 }, { 6335, 10, -4 }, { 6968, 10, -4 }, { 12804, 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 "000023FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 607768, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25401, 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 { "10618630 7 18260829284820004122", "11086676 242 18409455773320620528", "11132069 177 18412821382681745354", "11471102 22 18409172138117778386", "12251169 10 18342176669696504195", "12382932 28 18343022176979617257", "12696612 119 18411142471349437164", "13296908 3 18259982652144806690", "13299463 15 7925623414762005927", "14144814 61 18411983572048806395", "15309172 13 17703785903494525094", "15375462 189 17967812713188855050", "15375462 478 18272651281302821799", "15653759 3 18261674783402315402", "15775835 57 17989207100546463786", "16945 1 18411982455262422525", "17804303 29 18269561533338213870", "17844478 74 18336544928384684172", "18186145 218 9223237355333741426", "200 152 18130773599706105527", "20361792 2 16443347576302339479", "20528008 55 18342733001374328139", "20559304 39 18338243785270834541", "21267235 1 18410302418680538890", "21501502 16 18338241573689653205", "21501925 9 18410011078522333643", "22112679 90 17055550346685399839", "22445834 79 18339081596114731043", "231179 274 13470413227339005003", "2334 1 18411136969469937767", "23388829 49 18055060232010017951", "23402539 116 18342165641096369949", "23419403 2 16265111334397862133", "23463225 33 18409731785035665972", "23559900 14 18192992621938671790", "2748010 2 18051696546688701197", "7364860 26 18267871755749468988", "84936 31 15912209685549443734", "8809292 202 18263085431315095138", "90316 7 18188769444425100705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29784, 10, -2 }, { 601, 10, -2 }, { 194, 10, -2 }, { 87, 10, -2 }, { 3, 10, -2 }, { 27, 10, -2 }, { 1, 10, -2 }, { -138, 10, -2 }, { 217, 10, -2 }, { -1, 10, -2 }, { -17, 10, -2 }, { 1, 10, -2 }, { -3, 10, -2 }, { -2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 667219, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1562, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "24", "1 -0.17", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.06", "17 0.15", "18 0.15", "19 0.15", "2 -0.63", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 0.09", "4 0.08", "5 0.08", "6 0.18", "7 -0.15", "8 0.3", "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 { 2, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "6 3 4 7 9 12 13 rings", "6 5 6 10 11 14 15 rings", "7 1 2 3 4 5 6 8 rings" } } }, count { heavy-atom 15, 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 1 } }