PC-Compounds ::= { { id { id cid 69738712 }, 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 }, element { s, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 21, 22, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 19, 12, 16, 20, 39, 20, 21, 22, 26, 29, 25, 45, 25, 17, 21, 37, 19, 22, 38, 13, 17, 30, 14, 31, 32, 15, 18, 16, 33, 34, 35, 36, 19, 20, 23, 25, 24, 40, 26, 41, 27, 28, 42, 29, 43, 44 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 17, below 30, parity any, type tetrahedral }, planar { left 23, ltop 21, lbottom 40, right 24, rtop 26, rbottom 41, parity any, type planar } }, 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 }, conformers { { x { { -30158, 10, -4 }, { 585, 10, -3 }, { -30717, 10, -4 }, { -46441, 10, -4 }, { 36829, 10, -4 }, { -55855, 10, -4 }, { 76348, 10, -4 }, { -80733, 10, -4 }, { -79255, 10, -4 }, { 30435, 10, -4 }, { -52508, 10, -4 }, { 6572, 10, -4 }, { -6893, 10, -4 }, { -18116, 10, -4 }, { -16074, 10, -4 }, { -2914, 10, -4 }, { 17893, 10, -4 }, { -31626, 10, -4 }, { -39276, 10, -4 }, { -37039, 10, -4 }, { 38953, 10, -4 }, { -59805, 10, -4 }, { 5129, 10, -3 }, { 60581, 10, -4 }, { -74387, 10, -4 }, { 73077, 10, -4 }, { 82853, 10, -4 }, { 9277, 10, -3 }, { 88344, 10, -4 }, { 8803, 10, -4 }, { -8222, 10, -4 }, { -6907, 10, -4 }, { 1715, 10, -4 }, { -3921, 10, -4 }, { 16238, 10, -4 }, { 18622, 10, -4 }, { 33048, 10, -4 }, { -5767, 10, -3 }, { -34535, 10, -4 }, { 52478, 10, -4 }, { 59145, 10, -4 }, { 82907, 10, -4 }, { 101988, 10, -4 }, { 92351, 10, -4 }, { -75215, 10, -4 } }, y { { -1524, 10, -3 }, { -78, 10, -3 }, { 33155, 10, -4 }, { 24433, 10, -4 }, { 15637, 10, -4 }, { -26896, 10, -4 }, { -11717, 10, -4 }, { -26015, 10, -4 }, { -3624, 10, -4 }, { 12162, 10, -4 }, { -3785, 10, -4 }, { 9714, 10, -4 }, { 17208, 10, -4 }, { 7389, 10, -4 }, { -5849, 10, -4 }, { -11552, 10, -4 }, { 19086, 10, -4 }, { 9849, 10, -4 }, { -1614, 10, -4 }, { 22619, 10, -4 }, { 1099, 10, -3 }, { -1582, 10, -3 }, { 3283, 10, -4 }, { 1223, 10, -4 }, { -14229, 10, -4 }, { -6311, 10, -4 }, { -896, 10, -3 }, { -16473, 10, -4 }, { -17884, 10, -4 }, { 5156, 10, -4 }, { 23088, 10, -4 }, { 24062, 10, -4 }, { -17117, 10, -4 }, { -18208, 10, -4 }, { 23132, 10, -4 }, { 27443, 10, -4 }, { 7868, 10, -4 }, { 4468, 10, -4 }, { 41747, 10, -4 }, { -574, 10, -4 }, { 5172, 10, -4 }, { -5899, 10, -4 }, { -20376, 10, -4 }, { -22729, 10, -4 }, { -33589, 10, -4 } }, z { { -5528, 10, -4 }, { -14975, 10, -4 }, { -203, 10, -3 }, { 11876, 10, -4 }, { 12557, 10, -4 }, { -1742, 10, -4 }, { -6497, 10, -4 }, { 4453, 10, -4 }, { 8753, 10, -4 }, { -9534, 10, -4 }, { 2249, 10, -4 }, { -5128, 10, -4 }, { -4606, 10, -4 }, { -3743, 10, -4 }, { -7041, 10, -4 }, { -11123, 10, -4 }, { -9077, 10, -4 }, { 32, 10, -4 }, { -498, 10, -4 }, { 3948, 10, -4 }, { 1405, 10, -4 }, { 1515, 10, -4 }, { -1853, 10, -4 }, { 7598, 10, -4 }, { 5369, 10, -4 }, { 5535, 10, -4 }, { 14842, 10, -4 }, { 8096, 10, -4 }, { -4853, 10, -4 }, { 4621, 10, -4 }, { -13776, 10, -4 }, { 3938, 10, -4 }, { -2901, 10, -4 }, { -19749, 10, -4 }, { -19124, 10, -4 }, { -2034, 10, -4 }, { -18364, 10, -4 }, { 5209, 10, -4 }, { 769, 10, -4 }, { -11925, 10, -4 }, { 17626, 10, -4 }, { 25211, 10, -4 }, { 12161, 10, -4 }, { -13637, 10, -4 }, { 1544, 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 "042820D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 580065, 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 { 76317, 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 17846217803772003336", "10076449 9 11458430124830880053", "10299344 5 18259988150752679780", "10319926 262 18273206496363346376", "10533779 47 17203340987659333254", "11387372 6 18261391186876167646", "11409948 41 14707753015689417770", "11456790 92 17346604092350205043", "12592606 108 18186519899954035918", "12838863 1 18270396222406193775", "13668630 136 17458339771052572394", "13673619 4 17894344489125268684", "13947934 56 18260824899632846588", "14420673 8 18412824656195813694", "150020 25 12252189559107404946", "15064986 96 17488746662752225142", "15183329 4 17095522869255002042", "15198563 99 15791995789161238647", "1818759 1 17894917338340114082", "19427546 20 9583509919919302053", "19841028 212 18040996301828322536", "2026 5 18187359888421179378", "20982279 24 17604727663234266235", "21150785 3 12829202286915816775", "21267235 1 18334294275517047732", "21304304 249 18261113010249353926", "21987483 16 17912356838861756963", "23522609 53 17970094191992174604", "23569943 247 17824813439933185250", "23576562 1 13335317431925275139", "3383291 50 18409448107052690194", "3504750 166 18272080652053936079", "406291 66 18261671566435368051", "445580 126 13398632753882608282", "4616759 239 17418104239190404443", "5104073 3 17988090976248976299", "559249 180 18408601439890595060", "9831232 110 18270123393346103182", "9896288 288 18340207367405059937", "9953998 17 16988560225736052303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54374, 10, -2 }, { 2822, 10, -2 }, { 277, 10, -2 }, { 11, 10, -1 }, { 3743, 10, -2 }, { 65, 10, -2 }, { 4, 10, -2 }, { -2273, 10, -2 }, { 986, 10, -2 }, { -386, 10, -2 }, { 14, 10, -2 }, { 83, 10, -2 }, { 3, 10, -2 }, { -36, 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 { 1154592, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3022, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 14, 17, 36, 28, 48, 4, 21, 24, 57, 55, 20, 34, 59, 47, 29, 58, 35, 32, 52, 53, 40, 19, 33, 41, 7, 6, 30, 38, 56, 45, 5, 2, 42, 26, 44, 9, 54, 22, 31, 13, 50, 8, 27, 10, 51, 39, 16, 11, 49, 15, 12, 3, 37, 46, 23, 43, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.73", "11 -0.49", "12 0.28", "13 0.18", "14 -0.18", "15 -0.14", "16 0.46", "17 0.3", "18 -0.09", "19 0.1", "2 -0.56", "20 0.81", "21 0.62", "22 0.63", "23 -0.14", "24 -0.11", "25 0.72", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.65", "37 0.37", "38 0.37", "39 0.5", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.57", "6 -0.57", "7 -0.28", "8 -0.65", "9 -0.57" } }, { 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 { 98, 10, -1 } }, { 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 { "15", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 3 4 20 anion", "3 8 9 25 anion", "5 1 14 15 18 19 rings", "5 7 26 27 28 29 rings", "6 2 12 13 14 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 8 } } }