PC-Compounds ::= { { id { id cid 58083361 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 10, 11, 14, 8, 16, 15, 17, 6, 7, 18, 19, 8, 20, 21, 9, 10, 22, 23, 11, 24, 12, 13, 13, 25, 26, 15, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 26177, 10, -4 }, { -26396, 10, -4 }, { 50051, 10, -4 }, { -51542, 10, -4 }, { 21721, 10, -4 }, { 30112, 10, -4 }, { 9409, 10, -4 }, { 42886, 10, -4 }, { -2773, 10, -4 }, { 9856, 10, -4 }, { -14508, 10, -4 }, { -1878, 10, -4 }, { -14059, 10, -4 }, { -36327, 10, -4 }, { -45153, 10, -4 }, { 6222, 10, -3 }, { -59797, 10, -4 }, { 27692, 10, -4 }, { 18975, 10, -4 }, { 24213, 10, -4 }, { 32746, 10, -4 }, { 40458, 10, -4 }, { 49084, 10, -4 }, { -325, 10, -3 }, { -1729, 10, -4 }, { -2299, 10, -3 }, { -31875, 10, -4 }, { -42341, 10, -4 }, { -39034, 10, -4 }, { -52702, 10, -4 }, { 67271, 10, -4 }, { 68765, 10, -4 }, { 60236, 10, -4 }, { -53827, 10, -4 }, { -67683, 10, -4 }, { -64466, 10, -4 } }, y { { 28977, 10, -4 }, { -567, 10, -4 }, { -17573, 10, -4 }, { -12906, 10, -4 }, { -45, 10, -3 }, { -5931, 10, -4 }, { 655, 10, -3 }, { -12628, 10, -4 }, { -174, 10, -4 }, { 19439, 10, -4 }, { 5989, 10, -4 }, { 25604, 10, -4 }, { 18879, 10, -4 }, { 2559, 10, -4 }, { -9585, 10, -4 }, { -23797, 10, -4 }, { -24387, 10, -4 }, { 623, 10, -3 }, { -8774, 10, -4 }, { -13234, 10, -4 }, { 1808, 10, -4 }, { -20928, 10, -4 }, { -5376, 10, -4 }, { -10236, 10, -4 }, { 35665, 10, -4 }, { 24139, 10, -4 }, { 5183, 10, -4 }, { 10916, 10, -4 }, { -18087, 10, -4 }, { -7425, 10, -4 }, { -27415, 10, -4 }, { -16611, 10, -4 }, { -32327, 10, -4 }, { -33084, 10, -4 }, { -22587, 10, -4 }, { -26444, 10, -4 } }, z { { 1315, 10, -4 }, { -3087, 10, -4 }, { 7658, 10, -4 }, { -3452, 10, -4 }, { -10294, 10, -4 }, { 1298, 10, -4 }, { -5518, 10, -4 }, { -3573, 10, -4 }, { -6486, 10, -4 }, { -203, 10, -4 }, { -2142, 10, -4 }, { 4143, 10, -4 }, { 3174, 10, -4 }, { 6671, 10, -4 }, { 8817, 10, -4 }, { 3758, 10, -4 }, { -2081, 10, -4 }, { -16621, 10, -4 }, { -16914, 10, -4 }, { 7003, 10, -4 }, { 8579, 10, -4 }, { -1031, 10, -3 }, { -8975, 10, -4 }, { -10582, 10, -4 }, { 8257, 10, -4 }, { 6413, 10, -4 }, { 16348, 10, -4 }, { 2914, 10, -4 }, { 1205, 10, -3 }, { 16457, 10, -4 }, { 12754, 10, -4 }, { -1269, 10, -4 }, { -2803, 10, -4 }, { 828, 10, -4 }, { 5289, 10, -4 }, { -11751, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0376482100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 488955, 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 { 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 { "11796584 16 17458617977960117579", "12107183 9 18270131102353340017", "12892183 10 16056330418528239655", "13533116 47 18268710683421817899", "13740256 8 18409169896197584074", "13862211 1 18410293605450072935", "13955234 65 18124598844814395761", "14178342 30 17844261622098700217", "15188451 53 17703784847676680535", "15342168 16 9655581798949313395", "193927 3 18261406507082015058", "20028762 73 18273214218087583495", "20645477 70 18335979891324895039", "21637258 2 17894624830082958634", "2297311 6 18127981806940135638", "23402539 116 18339921515444944991", "23402655 69 11241966014452314593", "23559900 14 17749397021653660765", "2838139 119 10735875032840005186", "314194 84 18334586741125522250", "316301 35 18191872429837877731", "3286 77 18408325492520898749", "3421961 26 18339923813326314320", "465052 167 18341900717990136438", "5104073 3 18058744614608652547", "559249 180 18409166576836860179", "59682541 35 18341885347404211432", "59682541 52 13479122451091331850", "6327066 14 9871458807929813842", "76465 3 18409450279988727529", "77188 2 18410574002443058108", "7970288 3 18410290289799020146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33819, 10, -2 }, { 1259, 10, -2 }, { 324, 10, -2 }, { 87, 10, -2 }, { 408, 10, -2 }, { 81, 10, -2 }, { 1, 10, -2 }, { -1614, 10, -2 }, { -195, 10, -2 }, { -235, 10, -2 }, { -48, 10, -2 }, { -5, 10, -2 }, { -8, 10, -2 }, { -79, 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 { 65814, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2088, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 42, 22, 11, 36, 41, 8, 28, 55, 24, 48, 16, 47, 29, 14, 56, 10, 32, 20, 44, 34, 45, 25, 19, 7, 26, 37, 23, 27, 54, 49, 21, 33, 39, 13, 2, 53, 58, 52, 30, 35, 38, 9, 4, 40, 15, 46, 51, 18, 57, 6, 17, 12, 43, 50, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.11", "10 0.11", "11 0.08", "12 -0.15", "13 -0.15", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "2 -0.36", "24 0.15", "25 0.15", "26 0.15", "3 -0.56", "4 -0.56", "5 0.14", "7 -0.14", "8 0.28", "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 { 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 { "5", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 17, 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 } } }