PC-Compound ::= { id { id cid 5311506 }, 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 }, element { o, o, n, n, n, n, n, n, n, 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, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 23, 23, 24, 24, 25 }, aid2 { 18, 25, 22, 40, 11, 13, 30, 5, 13, 14, 17, 13, 21, 14, 17, 14, 21, 21, 38, 39, 11, 12, 26, 27, 28, 29, 15, 16, 19, 31, 20, 32, 18, 23, 22, 33, 22, 34, 24, 35, 25, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 28042, 10, -4 }, { -46263, 10, -4 }, { -9477, 10, -4 }, { 12044, 10, -4 }, { 14065, 10, -4 }, { 322, 10, -4 }, { 31972, 10, -4 }, { 22189, 10, -4 }, { 10249, 10, -4 }, { -31854, 10, -4 }, { -21733, 10, -4 }, { -35707, 10, -4 }, { 587, 10, -4 }, { 22703, 10, -4 }, { -46495, 10, -4 }, { -28388, 10, -4 }, { 26303, 10, -4 }, { 33257, 10, -4 }, { -50058, 10, -4 }, { -3195, 10, -3 }, { 11229, 10, -4 }, { -42786, 10, -4 }, { 45838, 10, -4 }, { 4852, 10, -3 }, { 37391, 10, -4 }, { -27931, 10, -4 }, { -40868, 10, -4 }, { -2583, 10, -3 }, { -20038, 10, -4 }, { -8476, 10, -4 }, { -52205, 10, -4 }, { -19955, 10, -4 }, { -58516, 10, -4 }, { -26249, 10, -4 }, { 52364, 10, -4 }, { 57447, 10, -4 }, { 34702, 10, -4 }, { 1943, 10, -4 }, { 17804, 10, -4 }, { -53965, 10, -4 } }, y { { 28271, 10, -4 }, { 36034, 10, -4 }, { -11139, 10, -4 }, { -10553, 10, -4 }, { 2344, 10, -4 }, { -30125, 10, -4 }, { -6766, 10, -4 }, { -29032, 10, -4 }, { -48916, 10, -4 }, { -16851, 10, -4 }, { -17605, 10, -4 }, { -2702, 10, -4 }, { -17661, 10, -4 }, { -16036, 10, -4 }, { 3218, 10, -4 }, { 411, 10, -3 }, { 4164, 10, -4 }, { 17133, 10, -4 }, { 16293, 10, -4 }, { 17185, 10, -4 }, { -35686, 10, -4 }, { 23275, 10, -4 }, { 19706, 10, -4 }, { 33287, 10, -4 }, { 38053, 10, -4 }, { -2191, 10, -3 }, { -22451, 10, -4 }, { -1266, 10, -3 }, { -28061, 10, -4 }, { -132, 10, -3 }, { -2131, 10, -4 }, { -54, 10, -3 }, { 20927, 10, -4 }, { 22571, 10, -4 }, { 12758, 10, -4 }, { 38902, 10, -4 }, { 4765, 10, -3 }, { -5434, 10, -3 }, { -53601, 10, -4 }, { 38643, 10, -4 } }, z { { 7031, 10, -4 }, { -9218, 10, -4 }, { 1199, 10, -3 }, { 2381, 10, -4 }, { 5433, 10, -4 }, { 1683, 10, -4 }, { -5524, 10, -4 }, { -7925, 10, -4 }, { -8617, 10, -4 }, { 415, 10, -3 }, { 15573, 10, -4 }, { 576, 10, -4 }, { 5402, 10, -4 }, { -4159, 10, -4 }, { 6949, 10, -4 }, { -9021, 10, -4 }, { 424, 10, -4 }, { 1245, 10, -4 }, { 3638, 10, -4 }, { -1233, 10, -3 }, { -4989, 10, -4 }, { -6002, 10, -4 }, { -3698, 10, -4 }, { -76, 10, -3 }, { 5769, 10, -4 }, { -477, 10, -3 }, { 6959, 10, -4 }, { 24462, 10, -4 }, { 18401, 10, -4 }, { 14417, 10, -4 }, { 14483, 10, -4 }, { -14045, 10, -4 }, { 8647, 10, -4 }, { -19851, 10, -4 }, { -8802, 10, -4 }, { -3107, 10, -4 }, { 9933, 10, -4 }, { -6514, 10, -4 }, { -13498, 10, -4 }, { -3881, 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 "00510C1200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 476005, 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 { 56108, 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 { "12107183 9 18264754611021352192", "12549972 3 17605014549120664082", "12769317 202 18342735213098246336", "13103583 49 11603082934636049055", "13402501 40 18265052616452114993", "13590594 115 17403467273078885634", "13642711 20 18343028782950555596", "14251764 38 18336255812465936416", "14347329 18 18265051517278324920", "14468879 13 18261116313395222443", "14508225 48 17695642753466835526", "14848178 96 18411979156859817257", "15081414 286 18053390889801924651", "16988056 13 18049999996221302324", "1768 85 18265907865359060137", "17980427 23 17975938069589855754", "21033648 29 18198902711470405992", "21857420 4 17402331473557262886", "21859007 373 18338792421074873504", "21860390 5 18126280835642965070", "23559900 14 18267863887142360642", "25019877 29 16981836887973180231", "376196 1 18408322194075790258", "46194498 28 18201165368998150423", "621550 34 18265072365075888603", "6287921 2 18261684717936140557", "7399639 24 18264503943218035611", "7808743 9 17977946018836247456", "9981440 41 18337947999500004563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46788, 10, -2 }, { 1072, 10, -2 }, { 571, 10, -2 }, { 106, 10, -2 }, { 198, 10, -2 }, { 231, 10, -2 }, { 6, 10, -2 }, { -1379, 10, -2 }, { -29, 10, -2 }, { -317, 10, -2 }, { -122, 10, -2 }, { 63, 10, -2 }, { 1, 10, -1 }, { 223, 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 { 1034296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2499, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 28, 14, 39, 36, 9, 13, 29, 20, 40, 27, 30, 41, 26, 12, 35, 1, 38, 31, 6, 23, 24, 33, 19, 34, 32, 21, 37, 17, 18, 7, 22, 8, 11, 16, 10, 3, 5, 25, 15, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.28", "10 0.14", "11 0.37", "12 -0.14", "13 0.51", "14 0.31", "15 -0.15", "16 -0.15", "17 0.52", "18 0.14", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.71", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.82", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 0.56", "40 0.45", "5 -0.71", "6 -0.66", "7 -0.57", "8 -0.58", "9 -0.85" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 9 donor", "4 3 4 6 13 cation", "4 4 7 8 14 cation", "4 6 8 9 21 cation", "5 1 18 23 24 25 rings", "5 4 5 7 14 17 rings", "6 12 15 16 19 20 22 rings", "6 4 6 8 13 14 21 rings" } } }, count { heavy-atom 25, 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 22 } }