PC-Compounds ::= { { id { id cid 142076 }, 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 }, element { o, o, n, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 10, 12, 9, 14, 7, 24, 25, 5, 6, 8, 7, 15, 16, 9, 17, 18, 19, 11, 20, 10, 11, 21, 13, 22, 23, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -25417, 10, -4 }, { -13131, 10, -4 }, { 513, 10, -2 }, { 16002, 10, -4 }, { 30882, 10, -4 }, { 8251, 10, -4 }, { 36764, 10, -4 }, { 9835, 10, -4 }, { -5668, 10, -4 }, { -11833, 10, -4 }, { -4082, 10, -4 }, { -31322, 10, -4 }, { -44997, 10, -4 }, { -16585, 10, -4 }, { 35093, 10, -4 }, { 33923, 10, -4 }, { 13006, 10, -4 }, { 34069, 10, -4 }, { 3262, 10, -3 }, { 15764, 10, -4 }, { -8746, 10, -4 }, { -32274, 10, -4 }, { -25133, 10, -4 }, { 53918, 10, -4 }, { 55274, 10, -4 }, { -49868, 10, -4 }, { -44213, 10, -4 }, { -51382, 10, -4 }, { -7593, 10, -4 }, { -21903, 10, -4 }, { -23148, 10, -4 } }, y { { -5489, 10, -4 }, { 19368, 10, -4 }, { 873, 10, -4 }, { -267, 10, -3 }, { -1702, 10, -4 }, { 8903, 10, -4 }, { -326, 10, -4 }, { -15147, 10, -4 }, { 7998, 10, -4 }, { -448, 10, -3 }, { -16052, 10, -4 }, { -11519, 10, -4 }, { -5438, 10, -4 }, { 2568, 10, -3 }, { -10544, 10, -4 }, { 6854, 10, -4 }, { 18657, 10, -4 }, { -9014, 10, -4 }, { 8494, 10, -4 }, { -24236, 10, -4 }, { -25844, 10, -4 }, { -22291, 10, -4 }, { -9908, 10, -4 }, { 892, 10, -3 }, { -7259, 10, -4 }, { -9928, 10, -4 }, { 5367, 10, -4 }, { -6913, 10, -4 }, { 2943, 10, -3 }, { 18751, 10, -4 }, { 34142, 10, -4 } }, z { { -4102, 10, -4 }, { -5961, 10, -4 }, { 8942, 10, -4 }, { -4643, 10, -4 }, { -4833, 10, -4 }, { -5395, 10, -4 }, { 9282, 10, -4 }, { -3707, 10, -4 }, { -5212, 10, -4 }, { -4277, 10, -4 }, { -3524, 10, -4 }, { 7395, 10, -4 }, { 9678, 10, -4 }, { 6355, 10, -4 }, { -9803, 10, -4 }, { -11013, 10, -4 }, { -6113, 10, -4 }, { 15396, 10, -4 }, { 143, 10, -2 }, { -3113, 10, -4 }, { -287, 10, -3 }, { 5659, 10, -4 }, { 16311, 10, -4 }, { 3258, 10, -4 }, { 425, 10, -3 }, { 18379, 10, -4 }, { 11254, 10, -4 }, { 906, 10, -4 }, { 11345, 10, -4 }, { 12944, 10, -4 }, { 4147, 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 "00022AFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 435443, 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 { 25376, 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 { "10014705 185 11095872788063349506", "10130415 120 18188217610152483363", "10465860 250 17967250931614055475", "11132069 177 18273219711450091359", "11680986 33 18051132488623304239", "12251169 10 18411698824639319018", "12390115 104 18058746718768736744", "124424 183 17894628193200528903", "13140716 1 18194402427277783890", "13380535 21 18051991220163105430", "13764800 53 18129660777283881400", "14178342 30 18191310377247394568", "14252887 29 18269574817714654523", "15209294 21 17846786186784980563", "15219456 202 17988079981317458046", "16945 1 18413109480492907902", "18186145 218 16774074064710594390", "19010151 120 17095243622401057532", "200 152 15285354024936246266", "20388701 513 18340496581849189813", "20510252 161 18343581815777010520", "21069387 34 14345798231719055194", "21637258 2 15792002450106725131", "23402539 116 18339913896357792735", "23402655 69 9871205873643709875", "26918003 58 17749106712166677227", "2748010 2 18195813959568237486", "43471831 8 18188205390960633082", "5104073 3 18265320730544652074", "53655031 270 18334297565208925259", "58734987 124 18412263909075513433", "69474 34 18201998875847018361", "81228 2 18118708555355949337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 725, 10, -2 }, { 194, 10, -2 }, { 99, 10, -2 }, { 341, 10, -2 }, { 116, 10, -2 }, { 15, 10, -2 }, { -111, 10, -2 }, { 377, 10, -2 }, { -141, 10, -2 }, { 3, 10, -2 }, { 14, 10, -2 }, { 3, 10, -2 }, { 26, 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 { 545091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1609, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 64, 44, 14, 62, 21, 34, 31, 68, 17, 4, 33, 54, 41, 50, 61, 36, 5, 48, 38, 9, 37, 28, 65, 49, 16, 67, 57, 29, 45, 66, 51, 22, 13, 58, 53, 6, 60, 20, 30, 35, 42, 18, 8, 59, 55, 56, 47, 52, 46, 3, 40, 63, 27, 43, 39, 26, 11, 12, 10, 19, 23, 7, 32, 15, 24, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.08", "11 -0.15", "12 0.28", "14 0.28", "17 0.15", "2 -0.36", "20 0.15", "21 0.15", "24 0.36", "25 0.36", "3 -0.99", "4 -0.14", "5 0.14", "6 -0.15", "7 0.27", "8 -0.15", "9 0.08" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 4 6 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 } } }