PC-Compounds ::= { { id { id cid 10051 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29 }, aid2 { 9, 57, 14, 58, 18, 25, 59, 28, 30, 30, 8, 9, 13, 31, 10, 14, 32, 11, 16, 12, 19, 22, 15, 18, 23, 17, 21, 33, 17, 34, 35, 18, 36, 20, 26, 37, 20, 38, 39, 40, 41, 24, 42, 43, 44, 45, 25, 46, 47, 48, 49, 50, 51, 52, 53, 25, 54, 55, 56, 27, 28, 29, 60, 61, 30, 62 }, order { single, single, single, single, double, single, single, single, single, 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, single, single, 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, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 19, bottom 12, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 18, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 21, bottom 17, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 18, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 26, bottom 20, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 24, bottom 21, below 56, parity counterclockwise, type tetrahedral } }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -14352, 10, -4 }, { 21284, 10, -4 }, { -3002, 10, -4 }, { 64689, 10, -4 }, { -50789, 10, -4 }, { -7158, 10, -3 }, { 8539, 10, -4 }, { 18966, 10, -4 }, { -5421, 10, -4 }, { 33145, 10, -4 }, { -11395, 10, -4 }, { 37809, 10, -4 }, { 13733, 10, -4 }, { 13013, 10, -4 }, { -22646, 10, -4 }, { -5754, 10, -4 }, { 27361, 10, -4 }, { -585, 10, -4 }, { 44465, 10, -4 }, { -16521, 10, -4 }, { 41741, 10, -4 }, { 32392, 10, -4 }, { -16552, 10, -4 }, { 48064, 10, -4 }, { 52236, 10, -4 }, { -35761, 10, -4 }, { -45991, 10, -4 }, { -38543, 10, -4 }, { -57837, 10, -4 }, { -60708, 10, -4 }, { 6907, 10, -4 }, { 2046, 10, -3 }, { 46832, 10, -4 }, { 6819, 10, -4 }, { 14232, 10, -4 }, { 11887, 10, -4 }, { -2468, 10, -3 }, { 3778, 10, -4 }, { -8061, 10, -4 }, { 30801, 10, -4 }, { 26342, 10, -4 }, { 42145, 10, -4 }, { 5353, 10, -3 }, { -23702, 10, -4 }, { -11596, 10, -4 }, { 32965, 10, -4 }, { 45642, 10, -4 }, { 41821, 10, -4 }, { 24491, 10, -4 }, { 30645, 10, -4 }, { -8461, 10, -4 }, { -24047, 10, -4 }, { -20982, 10, -4 }, { 56339, 10, -4 }, { 39612, 10, -4 }, { 53863, 10, -4 }, { -12211, 10, -4 }, { 17823, 10, -4 }, { 6725, 10, -3 }, { -43983, 10, -4 }, { -32297, 10, -4 }, { -65586, 10, -4 } }, y { { -15497, 10, -4 }, { 27532, 10, -4 }, { 29573, 10, -4 }, { -7932, 10, -4 }, { -1553, 10, -3 }, { -12806, 10, -4 }, { -7883, 10, -4 }, { 3261, 10, -4 }, { -5419, 10, -4 }, { 155, 10, -4 }, { 8594, 10, -4 }, { -14227, 10, -4 }, { -21967, 10, -4 }, { 17023, 10, -4 }, { 9762, 10, -4 }, { -6661, 10, -4 }, { -24901, 10, -4 }, { 19251, 10, -4 }, { 9967, 10, -4 }, { 3052, 10, -4 }, { -1518, 10, -3 }, { 1126, 10, -4 }, { 10764, 10, -4 }, { 9242, 10, -4 }, { -4863, 10, -4 }, { 3351, 10, -4 }, { 11496, 10, -4 }, { -9554, 10, -4 }, { 6282, 10, -4 }, { -8011, 10, -4 }, { -7903, 10, -4 }, { 3308, 10, -4 }, { -16682, 10, -4 }, { -29621, 10, -4 }, { -23289, 10, -4 }, { 18192, 10, -4 }, { 20236, 10, -4 }, { -3872, 10, -4 }, { -16838, 10, -4 }, { -34743, 10, -4 }, { -25723, 10, -4 }, { 20286, 10, -4 }, { 7621, 10, -4 }, { -1796, 10, -4 }, { 10726, 10, -4 }, { -13899, 10, -4 }, { -25252, 10, -4 }, { -2098, 10, -4 }, { -5071, 10, -4 }, { 11431, 10, -4 }, { 10072, 10, -4 }, { 3361, 10, -4 }, { 20731, 10, -4 }, { 16189, 10, -4 }, { 12556, 10, -4 }, { -5252, 10, -4 }, { -24013, 10, -4 }, { 35873, 10, -4 }, { -16883, 10, -4 }, { 21998, 10, -4 }, { -17017, 10, -4 }, { 12345, 10, -4 } }, z { { -465, 10, -3 }, { -1623, 10, -4 }, { 6426, 10, -4 }, { 7631, 10, -4 }, { 364, 10, -3 }, { -514, 10, -3 }, { -6001, 10, -4 }, { -271, 10, -3 }, { 382, 10, -4 }, { -9237, 10, -4 }, { -2349, 10, -4 }, { -5146, 10, -4 }, { -2496, 10, -4 }, { -638, 10, -3 }, { 8381, 10, -4 }, { 15755, 10, -4 }, { -8592, 10, -4 }, { 131, 10, -4 }, { -4958, 10, -4 }, { 20769, 10, -4 }, { 9805, 10, -4 }, { -2471, 10, -3 }, { -16657, 10, -4 }, { 9866, 10, -4 }, { 13874, 10, -4 }, { 4839, 10, -4 }, { -1184, 10, -4 }, { 6946, 10, -4 }, { -4522, 10, -4 }, { -209, 10, -3 }, { -16863, 10, -4 }, { 8149, 10, -4 }, { -10935, 10, -4 }, { -6194, 10, -4 }, { 8365, 10, -4 }, { -17194, 10, -4 }, { 10974, 10, -4 }, { 20358, 10, -4 }, { 191, 10, -2 }, { -5178, 10, -4 }, { -19478, 10, -4 }, { -7711, 10, -4 }, { -10727, 10, -4 }, { 27471, 10, -4 }, { 26894, 10, -4 }, { 16229, 10, -4 }, { 11749, 10, -4 }, { -29288, 10, -4 }, { -29013, 10, -4 }, { -2798, 10, -3 }, { -24004, 10, -4 }, { -19617, 10, -4 }, { -1774, 10, -3 }, { 11757, 10, -4 }, { 15992, 10, -4 }, { 24702, 10, -4 }, { -502, 10, -4 }, { -5233, 10, -4 }, { 10437, 10, -4 }, { -3019, 10, -4 }, { 11612, 10, -4 }, { -9065, 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 "0000274300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1121188, 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 { 66227, 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 { "10 15 18341037598085015792", "10674148 151 8358259263915048426", "10906281 52 18262257554777760648", "10930396 42 18043785746023324176", "11488393 25 11603638175229591737", "11578080 2 17416105210195577161", "11719270 70 18411978061674824687", "11796584 16 16370730339630974562", "11828532 37 16226621800934579923", "12166972 35 17894912906529729684", "12236239 1 18113617884742912115", "12516196 113 18202565081791428721", "12553582 1 18194147194667211920", "12596602 18 17060624382367866467", "12788726 201 18270976682297813024", "13140716 1 18268707380528637504", "13224815 77 18337681832314081414", "13782708 43 17241343485554154651", "13862211 1 18410292514754596379", "15183329 4 15574710283677820395", "15788980 27 17095248012221539745", "15927050 60 17694499652210515436", "16728300 4 17534595168017246714", "17349148 13 18114189605267452124", "17492 89 18123749755876885966", "17857418 61 18409730681766998167", "17980427 23 17203058413207619465", "18222031 100 18272099283246928118", "18393751 57 18057863884536531026", "1979834 28 18131917044195954790", "200 152 18272936016407642829", "20028762 73 18343584036091253030", "20465049 17 10015585034545925504", "20511986 3 18336815429952257031", "21267235 1 18411140208587584742", "21285901 2 17895196571591537127", "21304304 249 18261390023551720082", "22149856 69 18130242488546118875", "23559900 14 18410860966339564888", "23569917 315 18272094876923070318", "3004659 81 18041003925321575670", "3009799 131 18335413544157961009", "34797466 226 16845577538593759665", "3680242 22 18335424534435965922", "4325135 7 17917989481668276870", "4340502 62 17561360690760837654", "439807 62 18266177430708424599", "474113 269 17387389286820006210", "5104073 3 18128826252575042547", "5283173 99 18042401344566207229", "58260988 393 16343709806855091218", "59755656 215 18410016499104026926", "6004065 56 18341043137865294441", "633830 44 10665525070374608154", "8988823 20 18335700576590595012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58217, 10, -2 }, { 1333, 10, -2 }, { 231, 10, -2 }, { 15, 10, -1 }, { 981, 10, -2 }, { 42, 10, -2 }, { 8, 10, -2 }, { -416, 10, -2 }, { -69, 10, -2 }, { -71, 10, -2 }, { 14, 10, -2 }, { -97, 10, -2 }, { 4, 10, -2 }, { -9, 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 { 1269873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 312, 10, 0 } } } } }, 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 { 1, 5, 6, 15, 17, 12, 16, 11, 23, 21, 3, 18, 4, 10, 9, 22, 14, 2, 7, 13, 19, 20, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "11 0.06", "14 0.34", "15 0.14", "18 0.45", "2 -0.68", "25 0.28", "26 -0.14", "27 -0.15", "28 -0.07", "29 -0.14", "3 -0.57", "30 0.71", "4 -0.68", "5 -0.23", "57 0.4", "58 0.4", "59 0.4", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "9 0.28" } }, { 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 { 3, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "5 9 11 15 16 20 rings", "6 10 12 19 21 24 25 rings", "6 5 26 27 28 29 30 rings", "6 7 8 10 12 13 17 rings", "6 7 8 9 11 14 18 rings" } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 7, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }