PC-Compounds ::= { { id { id cid 70291513 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 6, 8, 4, 5, 20, 21, 6, 22, 23, 7, 24, 25, 26, 27, 28, 29, 30, 11, 12, 10, 13, 14, 15, 16, 13, 31, 14, 32, 33, 34, 17, 18, 35, 19, 36, 19, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 24769, 10, -4 }, { -23944, 10, -4 }, { -56353, 10, -4 }, { -46274, 10, -4 }, { -69635, 10, -4 }, { -32878, 10, -4 }, { -79584, 10, -4 }, { -10595, 10, -4 }, { 16574, 10, -4 }, { 30664, 10, -4 }, { -2082, 10, -4 }, { -5525, 10, -4 }, { 11502, 10, -4 }, { 806, 10, -3 }, { 35798, 10, -4 }, { 39193, 10, -4 }, { 49461, 10, -4 }, { 52857, 10, -4 }, { 57991, 10, -4 }, { -58039, 10, -4 }, { -52249, 10, -4 }, { -50189, 10, -4 }, { -44756, 10, -4 }, { -73922, 10, -4 }, { -6797, 10, -3 }, { -3415, 10, -3 }, { -29172, 10, -4 }, { -89013, 10, -4 }, { -81712, 10, -4 }, { -75729, 10, -4 }, { -5979, 10, -4 }, { -11754, 10, -4 }, { 17999, 10, -4 }, { 11864, 10, -4 }, { 35388, 10, -4 }, { 53658, 10, -4 }, { 59499, 10, -4 }, { 6863, 10, -3 } }, y { { 26228, 10, -4 }, { -12515, 10, -4 }, { 4402, 10, -4 }, { -3903, 10, -4 }, { 562, 10, -3 }, { -4813, 10, -4 }, { 14165, 10, -4 }, { -9607, 10, -4 }, { -3713, 10, -4 }, { -673, 10, -4 }, { -11578, 10, -4 }, { -4689, 10, -4 }, { -863, 10, -3 }, { -1741, 10, -4 }, { 11942, 10, -4 }, { -1082, 10, -3 }, { 1441, 10, -3 }, { -8349, 10, -4 }, { 4265, 10, -4 }, { -211, 10, -4 }, { 14413, 10, -4 }, { -14008, 10, -4 }, { 454, 10, -4 }, { -4339, 10, -4 }, { 1008, 10, -3 }, { -968, 10, -3 }, { 5413, 10, -4 }, { 1489, 10, -3 }, { 9823, 10, -4 }, { 24302, 10, -4 }, { -15406, 10, -4 }, { -3274, 10, -4 }, { -10226, 10, -4 }, { 2029, 10, -4 }, { -20724, 10, -4 }, { 24172, 10, -4 }, { -16247, 10, -4 }, { 6186, 10, -4 } }, z { { 8153, 10, -4 }, { 3833, 10, -4 }, { -4835, 10, -4 }, { 308, 10, -3 }, { 2628, 10, -4 }, { -4089, 10, -4 }, { -5064, 10, -4 }, { 2696, 10, -4 }, { 386, 10, -4 }, { -823, 10, -4 }, { 13569, 10, -4 }, { -9332, 10, -4 }, { 12414, 10, -4 }, { -10487, 10, -4 }, { 2187, 10, -4 }, { -5168, 10, -4 }, { 852, 10, -4 }, { -6505, 10, -4 }, { -3496, 10, -4 }, { -14641, 10, -4 }, { -6638, 10, -4 }, { 4796, 10, -4 }, { 13037, 10, -4 }, { 4246, 10, -4 }, { 12503, 10, -4 }, { -13829, 10, -4 }, { -5582, 10, -4 }, { 446, 10, -4 }, { -14885, 10, -4 }, { -6547, 10, -4 }, { 22961, 10, -4 }, { -18113, 10, -4 }, { 20987, 10, -4 }, { -19952, 10, -4 }, { -7568, 10, -4 }, { 3147, 10, -4 }, { -989, 10, -3 }, { -4537, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430903900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523777, 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 { 25372, 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 15791736308516402981", "10354089 29 16950283996858353167", "106641 1 14779273037406599997", "11089746 13 18410852179305930191", "11646440 116 18040444282815121741", "12236239 1 18334293167637362603", "12596602 18 13479125775106024165", "12730499 353 18259990357348408242", "13073987 5 11674866785055176015", "13167372 99 18202287961753612681", "13533116 47 17968652718513451410", "13668630 136 11959723877182465677", "13862211 1 13614526242156257743", "13968360 50 16702024136778094055", "1420 363 10015865383840174095", "14251752 14 16917348113353253909", "14251764 18 13767933429654313201", "14933364 13 18410295818032761967", "15048467 5 18410012151894814551", "15183329 4 17918278636389086033", "15716309 27 11746938694451086241", "17492 89 11531574027176590504", "17859628 70 11314566720148694280", "18222031 100 13542467574603456466", "18335252 114 18201431463781252845", "20157964 124 18059860553632046231", "20281389 69 18040995116554687029", "21033648 29 18188205528040474984", "21150785 3 13758070818151741402", "221357 26 18343019969372137000", "22224240 67 16370727045881609971", "22289505 5 18342740736911504840", "23402539 116 18272086123799715455", "23536379 177 18201721756003938735", "23559900 14 18272932760585361226", "2838139 119 18273211998348516013", "293599 30 18113336414430654715", "29717793 49 17060347309842994652", "3009799 131 15052011260363300467", "3545911 37 17967816033646863323", "4073 2 18187650266099995619", "4340502 62 11602540935770636576", "465052 167 12324237261118089210", "5385378 56 17241042107282412091", "5718773 13 11455353678127306620", "59682541 52 18130234765698827830", "59755656 520 18186516618826479187", "633830 44 18190451839012445502", "8272917 22 18202006512705097950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39108, 10, -2 }, { 1733, 10, -2 }, { 177, 10, -2 }, { 104, 10, -2 }, { 3206, 10, -2 }, { 122, 10, -2 }, { -16, 10, -2 }, { 707, 10, -2 }, { 341, 10, -2 }, { -121, 10, -2 }, { -36, 10, -2 }, { -7, 10, -2 }, { -15, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 803138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 231, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 15, 30, 19, 5, 14, 13, 11, 21, 18, 28, 9, 16, 17, 23, 7, 6, 27, 10, 22, 20, 24, 26, 3, 8, 2, 12, 4, 29, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.11", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "6 0.28", "8 0.08" } }, { 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 { 6, 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 7 hydrophobe", "6 10 15 16 17 18 19 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }