PC-Compounds ::= { { id { id cid 25053855 }, 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, 41, 42 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 17, 7, 9, 30, 8, 11, 33, 15, 41, 42, 7, 8, 22, 23, 24, 25, 26, 27, 10, 28, 29, 15, 31, 32, 13, 16, 13, 14, 18, 17, 19, 34, 35, 17, 36, 20, 37, 21, 38, 21, 39, 40 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, 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, 41, 42 }, conformers { { x { { -20529, 10, -4 }, { -32908, 10, -4 }, { 49179, 10, -4 }, { 72, 10, -4 }, { 98445, 10, -4 }, { 24417, 10, -4 }, { 37006, 10, -4 }, { 11503, 10, -4 }, { 61003, 10, -4 }, { 73936, 10, -4 }, { -12821, 10, -4 }, { -37538, 10, -4 }, { -23406, 10, -4 }, { -40869, 10, -4 }, { 86508, 10, -4 }, { -16281, 10, -4 }, { -30298, 10, -4 }, { -47682, 10, -4 }, { -54301, 10, -4 }, { -61067, 10, -4 }, { -6437, 10, -3 }, { 24679, 10, -4 }, { 24365, 10, -4 }, { 36905, 10, -4 }, { 36713, 10, -4 }, { 11468, 10, -4 }, { 1128, 10, -3 }, { 60971, 10, -4 }, { 60914, 10, -4 }, { 49246, 10, -4 }, { 73979, 10, -4 }, { 7413, 10, -3 }, { 1486, 10, -4 }, { 86581, 10, -4 }, { 86654, 10, -4 }, { -8873, 10, -4 }, { -45377, 10, -4 }, { -57114, 10, -4 }, { -68923, 10, -4 }, { -74796, 10, -4 }, { 106725, 10, -4 }, { 9854, 10, -3 } }, y { { 23193, 10, -4 }, { -28784, 10, -4 }, { 4035, 10, -4 }, { 5257, 10, -4 }, { 3388, 10, -4 }, { 471, 10, -3 }, { -3985, 10, -4 }, { -3488, 10, -4 }, { -4462, 10, -4 }, { 3717, 10, -4 }, { 761, 10, -4 }, { 6976, 10, -4 }, { 11268, 10, -4 }, { -6573, 10, -4 }, { -4991, 10, -4 }, { -12172, 10, -4 }, { -16816, 10, -4 }, { 16627, 10, -4 }, { -10502, 10, -4 }, { 12688, 10, -4 }, { -85, 10, -3 }, { 11197, 10, -4 }, { 11387, 10, -4 }, { -10606, 10, -4 }, { -10319, 10, -4 }, { -9932, 10, -4 }, { -99, 10, -2 }, { -11093, 10, -4 }, { -10796, 10, -4 }, { 10261, 10, -4 }, { 10542, 10, -4 }, { 9992, 10, -4 }, { 15308, 10, -4 }, { -11108, 10, -4 }, { -11767, 10, -4 }, { -20106, 10, -4 }, { 27247, 10, -4 }, { -20998, 10, -4 }, { 20187, 10, -4 }, { -389, 10, -3 }, { -2503, 10, -4 }, { 954, 10, -3 } }, z { { 22, 10, -3 }, { 49, 10, -4 }, { -3, 10, -4 }, { 56, 10, -3 }, { -152, 10, -4 }, { 273, 10, -4 }, { -49, 10, -4 }, { 42, 10, -3 }, { -208, 10, -4 }, { -71, 10, -4 }, { 361, 10, -4 }, { -47, 10, -4 }, { 177, 10, -4 }, { -78, 10, -4 }, { -47, 10, -3 }, { 325, 10, -4 }, { 98, 10, -4 }, { -229, 10, -4 }, { -28, 10, -3 }, { -435, 10, -4 }, { -458, 10, -4 }, { 913, 10, -3 }, { -8447, 10, -4 }, { 8695, 10, -4 }, { -9003, 10, -4 }, { 9294, 10, -4 }, { -8476, 10, -4 }, { 853, 10, -3 }, { -9166, 10, -4 }, { -8077, 10, -4 }, { -8676, 10, -4 }, { 894, 10, -3 }, { 627, 10, -4 }, { -9556, 10, -4 }, { 8131, 10, -4 }, { 465, 10, -4 }, { -212, 10, -4 }, { -306, 10, -4 }, { -575, 10, -4 }, { -616, 10, -4 }, { -934, 10, -4 }, { -8278, 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 "017E4A9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 322284, 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 { 50767, 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 { "10299344 5 18113617881413315442", "10411042 1 18050287265974558195", "10730089 173 18409166606173462185", "10968037 39 18335138691804484463", "11315181 36 17775568645516450313", "11524674 6 17132112454872933374", "11719270 70 18131632254322435678", "12091667 2 18408324393061849395", "12236239 1 17894349977407397353", "13288520 33 18412825798520042245", "13533116 47 13901915458291259982", "13885169 127 18413108334337941680", "14251764 18 18186517696947088538", "14251764 46 18410573980861758613", "14933364 13 18413107265107408368", "15183329 4 18408885118976650666", "15419008 47 17704065184540007600", "15510794 2 18059860546434854246", "17093844 174 18409447002934059722", "21267235 1 18336267933612725379", "21360443 120 17676487229359863442", "21792961 116 17632301143142388874", "22224240 67 16805041827113465802", "23035841 295 18407759235811658074", "23402539 116 18342733023355586637", "23521765 1 18341894087367297796", "23559900 14 18342733048308096184", "3004659 81 18334855035243279280", "335352 9 18410568488632711605", "33684 2 18410573980861758596", "3545911 37 18411699872447750456", "4073 2 18041846224728446426", "4325135 7 18333169466853645246", "559249 180 18408040723488907567", "5758199 1 17748544849541413642", "58260988 114 16081951359428805931", "59755656 215 18341616984235174430", "59755656 520 16805322214530222579", "67856867 119 18261678194092217100", "8209 1 18410573981679455612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 2449, 10, -2 }, { 178, 10, -2 }, { 6, 10, -1 }, { 6802, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -147, 10, -2 }, { 51, 10, -2 }, { -329, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 2, 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 { 840405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2307, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 27, 34, 18, 4, 26, 45, 43, 29, 44, 39, 59, 51, 58, 66, 7, 61, 70, 48, 65, 9, 42, 13, 25, 52, 35, 17, 37, 30, 15, 36, 38, 56, 28, 20, 19, 41, 71, 23, 2, 21, 24, 8, 55, 63, 40, 57, 46, 54, 53, 11, 32, 64, 72, 62, 68, 31, 50, 14, 6, 12, 16, 67, 69, 3, 60, 10, 5, 33, 22, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "11 0.11", "12 0.09", "13 0.47", "14 0.09", "15 0.27", "16 -0.14", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.9", "30 0.36", "33 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.36", "42 0.36", "5 -0.99", "7 0.27", "8 0.37", "9 0.27" } }, { 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 { 8, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 11 12 13 14 16 17 rings", "6 12 14 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 3 } } }