PC-Compounds ::= { { id { id cid 62649266 }, 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 }, element { s, f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 18, 19, 19, 20 }, aid2 { 8, 9, 15, 18, 14, 9, 14, 21, 17, 8, 10, 11, 12, 10, 17, 22, 23, 24, 25, 26, 27, 14, 15, 16, 18, 19, 28, 20, 20, 29, 30 }, order { single, single, single, single, double, single, single, single, triple, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 22409, 10, -4 }, { -17105, 10, -4 }, { -43338, 10, -4 }, { -4942, 10, -4 }, { 1505, 10, -4 }, { 19786, 10, -4 }, { 38479, 10, -4 }, { 38341, 10, -4 }, { 15646, 10, -4 }, { 25332, 10, -4 }, { 50926, 10, -4 }, { 49756, 10, -4 }, { -21789, 10, -4 }, { -7805, 10, -4 }, { -25933, 10, -4 }, { -31066, 10, -4 }, { 22269, 10, -4 }, { -39353, 10, -4 }, { -44487, 10, -4 }, { -4863, 10, -3 }, { -1976, 10, -4 }, { 52872, 10, -4 }, { 59678, 10, -4 }, { 50087, 10, -4 }, { 56874, 10, -4 }, { 46695, 10, -4 }, { 5502, 10, -3 }, { -2804, 10, -3 }, { -5171, 10, -3 }, { -59077, 10, -4 } }, y { { -17291, 10, -4 }, { 13794, 10, -4 }, { 20845, 10, -4 }, { -23445, 10, -4 }, { -1051, 10, -4 }, { 32919, 10, -4 }, { 2561, 10, -4 }, { -11046, 10, -4 }, { -1775, 10, -4 }, { 7933, 10, -4 }, { 10609, 10, -4 }, { -2031, 10, -3 }, { -764, 10, -3 }, { -11473, 10, -4 }, { 5033, 10, -4 }, { -16674, 10, -4 }, { 2173, 10, -3 }, { 8673, 10, -4 }, { -13033, 10, -4 }, { -359, 10, -4 }, { 8364, 10, -4 }, { 13293, 10, -4 }, { 5235, 10, -4 }, { 19845, 10, -4 }, { -19202, 10, -4 }, { -30822, 10, -4 }, { -18158, 10, -4 }, { -26578, 10, -4 }, { -20058, 10, -4 }, { 2481, 10, -4 } }, z { { -2332, 10, -4 }, { -8401, 10, -4 }, { -6226, 10, -4 }, { -2053, 10, -4 }, { 702, 10, -4 }, { 5645, 10, -4 }, { 43, 10, -3 }, { -171, 10, -3 }, { 264, 10, -4 }, { 1575, 10, -4 }, { 1418, 10, -4 }, { -343, 10, -3 }, { 696, 10, -4 }, { -427, 10, -4 }, { -3402, 10, -4 }, { 5885, 10, -4 }, { 3822, 10, -4 }, { -231, 10, -3 }, { 6976, 10, -4 }, { 2878, 10, -4 }, { 2334, 10, -4 }, { 11854, 10, -4 }, { -2363, 10, -4 }, { -4409, 10, -4 }, { 4821, 10, -4 }, { -3689, 10, -4 }, { -1279, 10, -3 }, { 9185, 10, -4 }, { 11028, 10, -4 }, { 3732, 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 "03BBF3B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 454437, 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 { "10366900 7 17821450170484957275", "10608611 8 18409727391547736289", "11045977 3 18334296466019044279", "11471102 20 18342175566227668542", "12403259 226 18409164411271120117", "12403259 415 18410576171295086060", "12507557 5 18342739623939624801", "12507560 40 18409168817907721718", "12596602 18 14923955573714568285", "13134695 92 17417805141450778776", "13402501 40 18408885109563744044", "13675066 3 18411699910939185754", "14341114 176 18410019831517899025", "14790565 3 17905890632754712708", "15081414 286 18272097102052764888", "15196674 1 18409730647038053110", "1601671 61 18411418449591188404", "17804303 29 18335143072360065631", "17844677 252 18410582772654558288", "1813 80 16732703861177714662", "18186145 218 18202570587528181939", "18785283 64 18192147316514201568", "200 152 17917990577238202859", "20645477 56 18337668719219796498", "20645477 70 18202006495541098366", "21033648 29 18340475733782822185", "21065198 57 18409731789488934323", "21065199 12 18336828700994734179", "21267235 1 18409740542484850274", "21279426 13 18265615386026842334", "221357 26 18411417297764337277", "221490 88 18337397131558605178", "22289505 5 18413388722635328500", "23227448 37 18270961366032660663", "23402539 116 18201430350862152519", "23558518 356 17757545636030543602", "23559900 14 18411414007771772928", "3004659 81 18187653445420240862", "335352 9 18338797801686882351", "34934 24 18342731953972156482", "350125 39 18409735101072223785", "351380 180 18411135853147757667", "3545911 37 18341615949094860106", "4214541 1 18408887313187856875", "5104073 3 18408885122633249970", "5281201 14 18411422829660992060", "77779 3 18408042913711173450", "9709674 26 18337113478733262746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38506, 10, -2 }, { 1116, 10, -2 }, { 268, 10, -2 }, { 73, 10, -2 }, { 142, 10, -2 }, { 114, 10, -2 }, { -1, 10, -2 }, { -33, 10, -2 }, { -27, 10, -2 }, { -142, 10, -2 }, { -11, 10, -2 }, { 22, 10, -2 }, { 4, 10, -2 }, { 126, 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 { 8184, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 10, 14, 6, 17, 13, 5, 11, 15, 18, 3, 9, 8, 4, 16, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.08", "10 0.02", "11 0.18", "12 0.18", "13 0.09", "14 0.54", "15 0.19", "16 -0.15", "17 0.54", "18 0.19", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.37", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "4 -0.57", "5 -0.49", "6 -0.56", "7 -0.18", "8 -0.14", "9 0.1" } }, { 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 { "5", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 9 10 rings", "6 13 15 16 18 19 20 rings" } } }, count { heavy-atom 20, 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 3 } } }