PC-Compound ::= { id { id cid 66900567 }, 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 { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29 }, aid2 { 11, 14, 23, 27, 24, 28, 23, 24, 10, 10, 25, 13, 25, 36, 20, 15, 17, 13, 15, 23, 18, 19, 21, 30, 19, 20, 24, 18, 31, 32, 33, 22, 22, 34, 35, 26, 29, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -5558, 10, -4 }, { 968, 10, -3 }, { -22905, 10, -4 }, { 32512, 10, -4 }, { -41385, 10, -4 }, { -54285, 10, -4 }, { -62872, 10, -4 }, { 54287, 10, -4 }, { 42143, 10, -4 }, { -53378, 10, -4 }, { 6127, 10, -4 }, { 19988, 10, -4 }, { 30069, 10, -4 }, { -17359, 10, -4 }, { 8018, 10, -4 }, { -31025, 10, -4 }, { 16209, 10, -4 }, { 28179, 10, -4 }, { -19133, 10, -4 }, { -41146, 10, -4 }, { -2748, 10, -3 }, { -39374, 10, -4 }, { 21652, 10, -4 }, { -32529, 10, -4 }, { 53161, 10, -4 }, { 64162, 10, -4 }, { 10008, 10, -4 }, { -23326, 10, -4 }, { 75559, 10, -4 }, { 29, 10, -3 }, { 14776, 10, -4 }, { 35432, 10, -4 }, { -11417, 10, -4 }, { -26149, 10, -4 }, { -47171, 10, -4 }, { 42934, 10, -4 }, { 62827, 10, -4 }, { 13867, 10, -4 }, { 16133, 10, -4 }, { -217, 10, -4 }, { -15091, 10, -4 }, { -32771, 10, -4 }, { -22042, 10, -4 }, { 83496, 10, -4 }, { 77327, 10, -4 } }, y { { 25812, 10, -4 }, { -18463, 10, -4 }, { -18516, 10, -4 }, { -16405, 10, -4 }, { -8866, 10, -4 }, { -13772, 10, -4 }, { 1108, 10, -4 }, { 11029, 10, -4 }, { -2104, 10, -4 }, { -3241, 10, -4 }, { 18928, 10, -4 }, { 81, 10, -4 }, { 4805, 10, -4 }, { 18577, 10, -4 }, { 7143, 10, -4 }, { 1389, 10, -4 }, { 23653, 10, -4 }, { 16589, 10, -4 }, { 8665, 10, -4 }, { 4025, 10, -4 }, { 21215, 10, -4 }, { 13937, 10, -4 }, { -12192, 10, -4 }, { -8877, 10, -4 }, { 1278, 10, -4 }, { -8707, 10, -4 }, { -3068, 10, -3 }, { -29188, 10, -4 }, { -7223, 10, -4 }, { 3727, 10, -4 }, { 32828, 10, -4 }, { 20943, 10, -4 }, { 6709, 10, -4 }, { 28924, 10, -4 }, { 16108, 10, -4 }, { -10634, 10, -4 }, { -17218, 10, -4 }, { -28848, 10, -4 }, { -38106, 10, -4 }, { -34467, 10, -4 }, { -36035, 10, -4 }, { -34641, 10, -4 }, { -25249, 10, -4 }, { -14547, 10, -4 }, { 1122, 10, -4 } }, z { { -4283, 10, -4 }, { -18906, 10, -4 }, { 15316, 10, -4 }, { -2099, 10, -3 }, { 25078, 10, -4 }, { -953, 10, -3 }, { 4136, 10, -4 }, { 15871, 10, -4 }, { 584, 10, -4 }, { -2794, 10, -4 }, { -3131, 10, -4 }, { -9164, 10, -4 }, { -759, 10, -4 }, { -3865, 10, -4 }, { -10349, 10, -4 }, { 6209, 10, -4 }, { 5273, 10, -4 }, { 6461, 10, -4 }, { 5786, 10, -4 }, { -3021, 10, -4 }, { -13095, 10, -4 }, { -12674, 10, -4 }, { -16851, 10, -4 }, { 16455, 10, -4 }, { 8535, 10, -4 }, { 7196, 10, -4 }, { -2636, 10, -3 }, { 2485, 10, -3 }, { 14022, 10, -4 }, { -17195, 10, -4 }, { 10919, 10, -4 }, { 13176, 10, -4 }, { 132, 10, -2 }, { -20635, 10, -4 }, { -19935, 10, -4 }, { -4891, 10, -4 }, { 607, 10, -4 }, { -36432, 10, -4 }, { -21163, 10, -4 }, { -27138, 10, -4 }, { 22661, 10, -4 }, { 2399, 10, -3 }, { 34975, 10, -4 }, { 12973, 10, -4 }, { 20715, 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 "03FCD25700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1094579, 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 { 55905, 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 18340188771035412720", "11488393 25 17129868210761296718", "11796584 16 17603865564312691784", "11828532 37 17678187186200486795", "12156800 1 17052683808166162503", "12202916 173 18410002239564469967", "12236239 1 15913610557968743013", "12596602 18 15913331286352076471", "13402501 40 18411136922225251813", "13726171 33 17608977270805821677", "13965767 371 15192797080112231113", "14114207 22 16155091816883937627", "15183329 4 13767922391177146048", "15510800 12 18336277789745596387", "20028762 73 17560510815443433014", "20511986 3 16271932554344487609", "20603629 256 17131000750112312142", "20642791 13 18267585715423340229", "21133410 52 16032120697641094332", "21304304 249 18261107482721129462", "21623969 137 18131066018259479564", "21781051 124 18342745084014553430", "22224240 67 17560788944877762012", "23559900 14 17822572836181685933", "3004659 81 16805321106792591632", "3383291 50 18040434417185560083", "392239 28 16486407844971073523", "4340502 62 17275101739279221948", "465052 167 18409163312487739304", "5104073 3 17844247320221543104", "57527293 21 18191884515521784123", "9709674 26 18409175428432180589" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53989, 10, -2 }, { 1426, 10, -2 }, { 285, 10, -2 }, { 224, 10, -2 }, { 1151, 10, -2 }, { 76, 10, -2 }, { 43, 10, -2 }, { 351, 10, -2 }, { -601, 10, -2 }, { -115, 10, -2 }, { 25, 10, -2 }, { 5, 10, -2 }, { 219, 10, -2 }, { 253, 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 { 115535, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2985, 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, 4, 43, 9, 19, 41, 53, 18, 28, 34, 46, 2, 17, 32, 48, 35, 27, 8, 47, 45, 52, 30, 15, 38, 26, 14, 49, 31, 44, 50, 40, 22, 33, 24, 6, 12, 54, 25, 3, 5, 42, 29, 36, 37, 39, 7, 21, 16, 51, 10, 20, 23, 13, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.17", "10 0.91", "11 0.08", "12 0.09", "13 0.12", "14 0.08", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.13", "21 -0.15", "22 -0.15", "23 0.63", "24 0.63", "25 0.62", "26 -0.14", "27 0.28", "28 0.28", "29 -0.3", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "4 -0.57", "44 0.15", "45 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.57", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 29 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 11 12 13 15 17 18 rings", "6 14 16 19 20 21 22 rings" } } }, count { heavy-atom 29, 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 5 } }