PC-Compounds ::= { { id { id cid 4095 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 8, 5, 15, 16, 4, 6, 7, 8, 5, 24, 25, 9, 26, 11, 13, 12, 14, 10, 27, 28, 29, 17, 30, 31, 18, 32, 19, 33, 20, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 22, 45, 23, 46, 22, 47, 23, 48, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 4, bottom 9, below 26, parity any, 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 }, conformers { { x { { -6461, 10, -4 }, { 278, 10, -2 }, { -3242, 10, -4 }, { 4024, 10, -4 }, { 18198, 10, -4 }, { -17767, 10, -4 }, { 5293, 10, -4 }, { -5306, 10, -4 }, { 23222, 10, -4 }, { -7159, 10, -4 }, { -24936, 10, -4 }, { 2146, 10, -4 }, { -2225, 10, -3 }, { 15401, 10, -4 }, { 29024, 10, -4 }, { 4082, 10, -3 }, { -15765, 10, -4 }, { -37905, 10, -4 }, { 9806, 10, -4 }, { -35218, 10, -4 }, { 23059, 10, -4 }, { -43045, 10, -4 }, { 20262, 10, -4 }, { 424, 10, -3 }, { -1935, 10, -4 }, { 17881, 10, -4 }, { 23056, 10, -4 }, { 33095, 10, -4 }, { 1646, 10, -3 }, { -12328, 10, -4 }, { 2542, 10, -4 }, { -21101, 10, -4 }, { -5586, 10, -4 }, { -16735, 10, -4 }, { 17648, 10, -4 }, { 19761, 10, -4 }, { 33993, 10, -4 }, { 35395, 10, -4 }, { 46418, 10, -4 }, { 3991, 10, -3 }, { 4708, 10, -3 }, { -11009, 10, -4 }, { -17328, 10, -4 }, { -25554, 10, -4 }, { -43992, 10, -4 }, { 7699, 10, -4 }, { -3923, 10, -3 }, { 31174, 10, -4 }, { -53139, 10, -4 }, { 26236, 10, -4 } }, y { { 7684, 10, -4 }, { 5835, 10, -4 }, { 3056, 10, -4 }, { 11113, 10, -4 }, { 16634, 10, -4 }, { -1133, 10, -4 }, { -9616, 10, -4 }, { 12304, 10, -4 }, { 25073, 10, -4 }, { 27298, 10, -4 }, { -825, 10, -3 }, { -21053, 10, -4 }, { 2627, 10, -4 }, { -8514, 10, -4 }, { -2568, 10, -4 }, { 11317, 10, -4 }, { 33841, 10, -4 }, { -11986, 10, -4 }, { -3242, 10, -3 }, { -1109, 10, -4 }, { -19881, 10, -4 }, { -8416, 10, -4 }, { -31834, 10, -4 }, { 5152, 10, -4 }, { 19889, 10, -4 }, { 22976, 10, -4 }, { 19859, 10, -4 }, { 29502, 10, -4 }, { 33637, 10, -4 }, { 28935, 10, -4 }, { 32267, 10, -4 }, { -11219, 10, -4 }, { -21837, 10, -4 }, { 825, 10, -3 }, { 568, 10, -4 }, { -7058, 10, -4 }, { 2334, 10, -4 }, { -11152, 10, -4 }, { 15817, 10, -4 }, { 18644, 10, -4 }, { 3225, 10, -4 }, { 33165, 10, -4 }, { 44426, 10, -4 }, { 28978, 10, -4 }, { -17697, 10, -4 }, { -41702, 10, -4 }, { 1659, 10, -4 }, { -19437, 10, -4 }, { -11332, 10, -4 }, { -40679, 10, -4 } }, z { { -2442, 10, -3 }, { 5632, 10, -4 }, { -451, 10, -4 }, { 1098, 10, -3 }, { 7976, 10, -4 }, { 35, 10, -2 }, { -3341, 10, -4 }, { -13034, 10, -4 }, { 19726, 10, -4 }, { -10694, 10, -4 }, { -5619, 10, -4 }, { 34, 10, -2 }, { 15786, 10, -4 }, { -12436, 10, -4 }, { 17532, 10, -4 }, { 187, 10, -3 }, { -21381, 10, -4 }, { -2094, 10, -4 }, { 811, 10, -4 }, { 19311, 10, -4 }, { -15026, 10, -4 }, { 10372, 10, -4 }, { -8402, 10, -4 }, { 20182, 10, -4 }, { 13765, 10, -4 }, { -898, 10, -4 }, { 29346, 10, -4 }, { 18198, 10, -4 }, { 20974, 10, -4 }, { -1213, 10, -4 }, { -10496, 10, -4 }, { -15313, 10, -4 }, { 10948, 10, -4 }, { 2318, 10, -3 }, { -17925, 10, -4 }, { 21128, 10, -4 }, { 25974, 10, -4 }, { 15013, 10, -4 }, { 10131, 10, -4 }, { -623, 10, -3 }, { -2083, 10, -4 }, { -31222, 10, -4 }, { -19082, 10, -4 }, { -22051, 10, -4 }, { -9043, 10, -4 }, { 6043, 10, -4 }, { 29018, 10, -4 }, { -2223, 10, -3 }, { 1312, 10, -3 }, { -10406, 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 "00000FFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 995007, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10165383 225 18270693094302330320", "10863032 1 16415212181891376775", "11578080 2 18193851352787935205", "12633257 1 18341325678030746914", "12714826 92 17832165834684077719", "13140716 1 18127686252311678922", "13149001 5 17688012120645828348", "13583140 156 18060424633947810993", "13681431 1 17678480725407729909", "14142880 1 17115480383203624536", "14178342 30 18267318706017412155", "14223421 5 18338232644136120715", "14787075 74 17126471045795106831", "14817 1 12912012305704053556", "15209289 33 17988364874913835506", "15309172 13 18269545199477230712", "16945 1 17845937441122971179", "1813 80 18114762489585880033", "18981168 100 18057310691809665992", "20600515 1 17095250249720360789", "20691752 17 18335714831328600627", "20739085 24 18263654020502677169", "21330990 113 18411709811044427332", "22182313 1 18197770004124158078", "229495 10 18200865176347838941", "23419403 2 18196089936960389628", "23557571 272 17749383728977604717", "23559900 14 18043538213381316942", "238 59 17981283942558309140", "2748010 2 18125429813854042846", "3250762 1 18119237364129044717", "4340502 62 18199191862028311059", "465052 167 18114742753842033370", "474 4 18059580251260470411", "5845 1 13502702255105927197", "633830 44 17488467549363708009", "6992083 37 17831287668432605593", "7364860 26 17988656172148929811", "81228 2 17677897821073271973", "9981440 41 17620980574869234944", "9999458 23 17916598668178649833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46248, 10, -2 }, { 578, 10, -2 }, { 356, 10, -2 }, { 209, 10, -2 }, { 25, 10, -1 }, { 5, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 247, 10, -2 }, { -163, 10, -2 }, { -142, 10, -2 }, { 28, 10, -2 }, { -125, 10, -2 }, { 198, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 976651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 259, 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, 28, 15, 18, 2, 27, 34, 26, 23, 39, 21, 33, 6, 20, 7, 38, 22, 13, 25, 30, 37, 5, 35, 12, 31, 17, 4, 24, 36, 40, 14, 32, 19, 29, 8, 11, 16, 9, 10, 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 { "30", "1 -0.57", "10 0.06", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.27", "16 0.27", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 0.35", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "6 -0.14", "7 -0.14", "8 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 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 acceptor", "1 17 hydrophobe", "1 2 cation", "6 6 11 13 18 20 22 rings", "6 7 12 14 19 21 23 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }