PC-Compounds ::= { { id { id cid 49795154 }, 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 }, element { f, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 5, 35, 7, 10, 26, 7, 15, 6, 7, 23, 8, 9, 11, 24, 12, 25, 14, 15, 13, 16, 13, 17, 27, 18, 19, 28, 29, 30, 31, 32, 33, 34, 20, 36, 21, 37, 22, 38, 22, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 23, 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 }, conformers { { x { { -66366, 10, -4 }, { 23235, 10, -4 }, { -6482, 10, -4 }, { 1091, 10, -4 }, { 16844, 10, -4 }, { 2696, 10, -3 }, { 4032, 10, -4 }, { 32127, 10, -4 }, { 31011, 10, -4 }, { -16784, 10, -4 }, { 41344, 10, -4 }, { 40229, 10, -4 }, { 45394, 10, -4 }, { -29619, 10, -4 }, { -11872, 10, -4 }, { 46869, 10, -4 }, { 44571, 10, -4 }, { -37141, 10, -4 }, { -34514, 10, -4 }, { -49553, 10, -4 }, { -46928, 10, -4 }, { -54447, 10, -4 }, { 1476, 10, -3 }, { 29006, 10, -4 }, { 27072, 10, -4 }, { -6498, 10, -4 }, { 5258, 10, -3 }, { -16937, 10, -4 }, { 4936, 10, -3 }, { 39585, 10, -4 }, { 55917, 10, -4 }, { 54784, 10, -4 }, { 44515, 10, -4 }, { 37866, 10, -4 }, { 16939, 10, -4 }, { -3353, 10, -3 }, { -28947, 10, -4 }, { -55407, 10, -4 }, { -50756, 10, -4 } }, y { { -16389, 10, -4 }, { 22458, 10, -4 }, { 3895, 10, -4 }, { 22542, 10, -4 }, { 10197, 10, -4 }, { 1962, 10, -4 }, { 12519, 10, -4 }, { -9851, 10, -4 }, { 6278, 10, -4 }, { 8726, 10, -4 }, { -17349, 10, -4 }, { -122, 10, -3 }, { -13035, 10, -4 }, { 2223, 10, -4 }, { 20236, 10, -4 }, { -29982, 10, -4 }, { 3399, 10, -4 }, { 342, 10, -3 }, { -526, 10, -3 }, { -2868, 10, -4 }, { -11547, 10, -4 }, { -10352, 10, -4 }, { 4804, 10, -4 }, { -13231, 10, -4 }, { 15511, 10, -4 }, { -457, 10, -3 }, { -1888, 10, -3 }, { 27058, 10, -4 }, { -37131, 10, -4 }, { -34878, 10, -4 }, { -27854, 10, -4 }, { 12, 10, -3 }, { 14334, 10, -4 }, { -6, 10, -2 }, { 27142, 10, -4 }, { 9145, 10, -4 }, { -6292, 10, -4 }, { -1952, 10, -4 }, { -17354, 10, -4 } }, z { { -3359, 10, -4 }, { 17888, 10, -4 }, { 813, 10, -3 }, { -1257, 10, -4 }, { 13645, 10, -4 }, { 5624, 10, -4 }, { 6724, 10, -4 }, { 10948, 10, -4 }, { -7007, 10, -4 }, { 562, 10, -4 }, { 3639, 10, -4 }, { -14315, 10, -4 }, { -8993, 10, -4 }, { -454, 10, -4 }, { -5133, 10, -4 }, { 9331, 10, -4 }, { -27817, 10, -4 }, { -12141, 10, -4 }, { 10254, 10, -4 }, { -13123, 10, -4 }, { 9272, 10, -4 }, { -2416, 10, -4 }, { 22983, 10, -4 }, { 20799, 10, -4 }, { -1118, 10, -3 }, { 13672, 10, -4 }, { -14689, 10, -4 }, { -11815, 10, -4 }, { 1415, 10, -4 }, { 15884, 10, -4 }, { 15109, 10, -4 }, { -3003, 10, -3 }, { -28455, 10, -4 }, { -35488, 10, -4 }, { 23637, 10, -4 }, { -2065, 10, -3 }, { 19534, 10, -4 }, { -22224, 10, -4 }, { 17613, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D05200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 46801, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 { "10319926 262 14979693086875993303", "10498660 4 12829504622880850854", "10670039 82 11530758142446896574", "10692045 39 10591500359856529164", "10730089 43 10303807692261702354", "10928967 22 18342738511633545471", "11089746 13 14779263112095686556", "11128504 68 16443063902597661751", "11543360 7 16950287307850928900", "11796584 16 18051691041152531054", "11991303 11 18048890589459082333", "12363563 72 18131065983709843656", "12553582 1 17846218830358520356", "12596602 18 12751230415653400063", "12633257 1 17275382131454838127", "12670546 177 17022621974650566415", "12892183 10 14117792505551386082", "13533116 47 17489023885573512435", "13675066 3 14908183014625621761", "13955234 65 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18186522119950987567", "9841814 1 17917708007319138808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42964, 10, -2 }, { 137, 10, -1 }, { 228, 10, -2 }, { 175, 10, -2 }, { 1138, 10, -2 }, { 58, 10, -2 }, { -61, 10, -2 }, { 947, 10, -2 }, { -505, 10, -2 }, { -178, 10, -2 }, { 6, 10, -1 }, { -18, 10, -1 }, { -54, 10, -2 }, { -44, 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 { 938573, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2365, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 50, 51, 42, 49, 41, 40, 54, 28, 38, 17, 15, 32, 12, 52, 45, 11, 27, 48, 14, 53, 37, 24, 18, 19, 13, 35, 10, 31, 30, 25, 56, 47, 2, 22, 4, 39, 34, 46, 20, 44, 7, 43, 36, 26, 5, 21, 55, 16, 33, 8, 6, 29, 1, 9, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 -0.2", "11 -0.14", "12 -0.14", "13 -0.15", "14 0.05", "15 0.08", "16 0.14", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.19", "24 0.15", "25 0.15", "26 0.27", "27 0.15", "28 0.15", "3 0.03", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 0.6", "6 -0.14", "7 0.01", "8 -0.15", "9 -0.15" } }, { 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 donor", "3 3 4 7 cation", "5 3 4 7 10 15 rings", "6 14 18 19 20 21 22 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 22, 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 2 } } }