PC-Compounds ::= { { id { id cid 70522774 }, 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 }, element { br, o, o, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 17, 6, 11, 12, 18, 5, 7, 8, 13, 14, 9, 10, 9, 21, 10, 22, 23, 24, 12, 25, 26, 27, 28, 15, 29, 16, 30, 17, 31, 17, 32, 19, 33, 34, 20, 35, 36, 37 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 7817, 10, -3 }, { -24521, 10, -4 }, { -52364, 10, -4 }, { 16956, 10, -4 }, { 3141, 10, -3 }, { -1092, 10, -3 }, { 10453, 10, -4 }, { 9518, 10, -4 }, { -3485, 10, -4 }, { -4419, 10, -4 }, { -30593, 10, -4 }, { -44178, 10, -4 }, { 38787, 10, -4 }, { 37973, 10, -4 }, { 52725, 10, -4 }, { 5191, 10, -3 }, { 59286, 10, -4 }, { -65187, 10, -4 }, { -73237, 10, -4 }, { -78285, 10, -4 }, { 15824, 10, -4 }, { 14136, 10, -4 }, { -8156, 10, -4 }, { -10166, 10, -4 }, { -24632, 10, -4 }, { -31768, 10, -4 }, { -48882, 10, -4 }, { -43019, 10, -4 }, { 34113, 10, -4 }, { 32661, 10, -4 }, { 58329, 10, -4 }, { 56876, 10, -4 }, { -64098, 10, -4 }, { -70267, 10, -4 }, { -75087, 10, -4 }, { -76748, 10, -4 }, { -8408, 10, -3 } }, y { { 2476, 10, -4 }, { -1168, 10, -4 }, { -4205, 10, -4 }, { 291, 10, -4 }, { 807, 10, -4 }, { -695, 10, -4 }, { -11037, 10, -4 }, { 11127, 10, -4 }, { -11531, 10, -4 }, { 10634, 10, -4 }, { -14007, 10, -4 }, { -12382, 10, -4 }, { -10935, 10, -4 }, { 13046, 10, -4 }, { -10438, 10, -4 }, { 13545, 10, -4 }, { 1802, 10, -4 }, { -2156, 10, -4 }, { 6467, 10, -4 }, { 18359, 10, -4 }, { -19556, 10, -4 }, { 2003, 10, -3 }, { -20388, 10, -4 }, { 19075, 10, -4 }, { -20697, 10, -4 }, { -18351, 10, -4 }, { -22186, 10, -4 }, { -7538, 10, -4 }, { -2065, 10, -3 }, { 22404, 10, -4 }, { -19668, 10, -4 }, { 23152, 10, -4 }, { 2472, 10, -4 }, { -11794, 10, -4 }, { 2743, 10, -4 }, { 22519, 10, -4 }, { 24144, 10, -4 } }, z { { -495, 10, -4 }, { 1045, 10, -4 }, { 1404, 10, -4 }, { 386, 10, -4 }, { 178, 10, -4 }, { 823, 10, -4 }, { 5279, 10, -4 }, { -429, 10, -3 }, { 5498, 10, -4 }, { -4071, 10, -4 }, { -329, 10, -4 }, { -687, 10, -3 }, { -133, 10, -3 }, { 1489, 10, -4 }, { -1532, 10, -4 }, { 1288, 10, -4 }, { -223, 10, -4 }, { -4361, 10, -4 }, { 4786, 10, -4 }, { 1324, 10, -4 }, { 936, 10, -3 }, { -847, 10, -3 }, { 9701, 10, -4 }, { -7785, 10, -4 }, { -6658, 10, -4 }, { 9664, 10, -4 }, { -8209, 10, -4 }, { -16636, 10, -4 }, { -2691, 10, -4 }, { 2994, 10, -4 }, { -2783, 10, -4 }, { 2387, 10, -4 }, { -14241, 10, -4 }, { -5565, 10, -4 }, { 14827, 10, -4 }, { -8571, 10, -4 }, { 8435, 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 "0434179600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 617496, 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 { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "106641 1 11314313862395846086", "11089746 13 17917708020399180209", "11315181 36 17203612618544068875", "11796584 16 17632296808450178223", "12091667 2 18272370897923251831", "12236239 1 18343020008622525799", "13167372 99 18412265008851047761", "13533116 47 17703792488270564662", "14251764 18 18410291406373433169", "14251764 46 18411699889353280561", "14428016 248 17749117703394377900", "14933364 13 18409449185310202197", "15048467 5 18413107260653977657", "15183329 4 18131914841146315491", "15461852 350 17632570579499732253", "16087824 20 18337390423569645565", "18006028 8 17632577158187200240", "18335252 98 11241969269837415721", "195137 175 18272378580601925297", "200 152 18059856182204463290", "20281389 69 18409448086141693241", "20621476 66 18411421705244730173", "20621476 8 18412265016865703086", "21267235 1 18410016538095634422", "21304253 13 18410011061264109973", "21315763 28 18341893022178452703", "220451 1 16660638583158548347", "22224240 67 16343699946206401574", "23402539 116 18272647991025739279", "23536379 177 18272088309964403603", "23559900 14 18265048214632395288", "28498 318 18059860541343106894", "29717793 49 17989491818413426070", "335352 9 18335420196450431647", "4073 2 18115310101937086570", "4325135 7 18342176670176493764", "4340502 62 15357694188898631170", "4463277 17 18409448089977399741", "5385378 56 17458622272695837931", "59567204 34 18342458098378991609", "59682541 35 8646478609947036446", "59755656 520 17530678840199710499", "6328613 192 18342740732664056049", "8209 1 18411136943700094806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40579, 10, -2 }, { 2209, 10, -2 }, { 154, 10, -2 }, { 71, 10, -2 }, { 2025, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { 626, 10, -2 }, { -9, 10, -2 }, { 85, 10, -2 }, { -1, 10, -2 }, { 16, 10, -2 }, { -3, 10, -2 }, { -32, 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 { 837242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 2, 7, 29, 22, 32, 33, 6, 36, 18, 38, 42, 23, 14, 21, 9, 26, 35, 39, 3, 13, 28, 20, 19, 12, 5, 11, 17, 15, 25, 10, 4, 24, 8, 40, 37, 34, 30, 41, 27, 31 } } } } }, 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 -0.11", "10 -0.15", "11 0.28", "12 0.28", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.11", "18 0.42", "19 -0.29", "2 -0.36", "20 -0.3", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "6 0.08", "7 -0.15", "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 { 7, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "6 4 6 7 8 9 10 rings", "6 5 13 14 15 16 17 rings" } } }, count { heavy-atom 20, 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 } } }