PC-Compounds ::= { { id { id cid 54676439 }, 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, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 8, 9, 14, 30, 16, 7, 16, 22, 8, 11, 7, 8, 12, 9, 14, 11, 12, 15, 13, 19, 18, 20, 21, 17, 23, 24, 25, 17, 26, 27, 28, 29 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3199, 10, -4 }, { 33338, 10, -4 }, { 42292, 10, -4 }, { 20274, 10, -4 }, { -21725, 10, -4 }, { -3027, 10, -4 }, { 11217, 10, -4 }, { -858, 10, -3 }, { 1595, 10, -3 }, { -25709, 10, -4 }, { -29832, 10, -4 }, { -12055, 10, -4 }, { -44461, 10, -4 }, { 29777, 10, -4 }, { -35403, 10, -4 }, { 33969, 10, -4 }, { 38542, 10, -4 }, { -47768, 10, -4 }, { -8329, 10, -4 }, { -4771, 10, -3 }, { -50407, 10, -4 }, { 16628, 10, -4 }, { -40836, 10, -4 }, { -42504, 10, -4 }, { -30316, 10, -4 }, { 49249, 10, -4 }, { -443, 10, -2 }, { -58608, 10, -4 }, { -43271, 10, -4 }, { 43052, 10, -4 } }, y { { 20406, 10, -4 }, { 25554, 10, -4 }, { -21187, 10, -4 }, { -1436, 10, -3 }, { 11078, 10, -4 }, { -4704, 10, -4 }, { -3835, 10, -4 }, { 805, 10, -3 }, { 9121, 10, -4 }, { -12906, 10, -4 }, { 287, 10, -4 }, { -1554, 10, -3 }, { 3397, 10, -4 }, { 12296, 10, -4 }, { -24225, 10, -4 }, { -12146, 10, -4 }, { 2158, 10, -4 }, { 16557, 10, -4 }, { -25734, 10, -4 }, { 381, 10, -3 }, { -4309, 10, -4 }, { -23831, 10, -4 }, { -24519, 10, -4 }, { -23452, 10, -4 }, { -33867, 10, -4 }, { 3892, 10, -4 }, { 1657, 10, -3 }, { 18119, 10, -4 }, { 25125, 10, -4 }, { 26059, 10, -4 } }, z { { -1042, 10, -4 }, { -494, 10, -4 }, { 1302, 10, -4 }, { 566, 10, -4 }, { -1318, 10, -4 }, { -327, 10, -4 }, { -13, 10, -4 }, { -9, 10, -2 }, { -347, 10, -4 }, { -586, 10, -4 }, { -1138, 10, -4 }, { -17, 10, -3 }, { -1593, 10, -4 }, { -126, 10, -4 }, { -425, 10, -4 }, { 814, 10, -4 }, { 436, 10, -4 }, { 536, 10, -3 }, { 282, 10, -4 }, { -12051, 10, -4 }, { 3415, 10, -4 }, { 801, 10, -4 }, { 9075, 10, -4 }, { -8726, 10, -4 }, { -1557, 10, -4 }, { 633, 10, -4 }, { 15752, 10, -4 }, { 5424, 10, -4 }, { 226, 10, -4 }, { -277, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03424BD700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 41396, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4074, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18343575257383275855", "10411042 1 17042044560584529727", "10608611 8 18409726300352009381", "10616163 171 18340490091795292886", "10967382 1 18410292475878344654", "1100329 8 16536229589989725139", "11132069 177 18409722971783782721", "11405975 8 18410292505980214755", "11471102 20 18410007724005163020", "116883 192 18199193875850410500", "12553582 1 18191012405454553818", "13140716 1 18410572877055371690", "13296908 3 18410011069563335271", "13675066 3 18040440996900986929", "14178342 30 18052239989248628682", "14790565 3 18266747870456958545", "14866123 147 16974777551097390522", "15042514 8 17688586062127649618", "15099037 51 18338515223378317047", "15196674 1 18410574019516477263", "15219456 202 18410011078153029507", "15375462 189 17968371230635852082", "15442244 35 18411138013162892736", "15536298 74 18412824707218475944", "16945 1 18265326209931111548", "17492 89 18338517550818938579", "17804303 29 18411422773831730983", "1813 80 17095523993576578156", "18186145 218 17676480653152457046", "19050596 39 18408881854136652706", "19141452 34 18411418389034203023", "19422 9 18410856594099936655", "19591789 44 16108686667040909596", "200 152 17989199352636555711", "20281475 54 18410009965904160509", "20645477 70 18413387635512789126", "21065198 57 18410575089153335523", "21267235 1 18410582785566210679", "21421861 104 17968648303655868690", "21452121 103 18342728655205360008", "21501502 16 18411135878643241943", "221490 88 18335989761044067042", "2334 1 18338233872639283102", "23366157 5 18040713710365985764", "23402539 116 18129090148561742653", "23402655 69 18411982476927124052", "23463225 33 18410573994047340974", "23503953 91 18411973650589872504", "23558518 356 18188778382763668811", "23559900 14 18341609300744104578", "2748010 2 18410007762723133294", "335352 9 18338797793186683495", "34934 24 18411975897037239396", "3545911 37 18410293635498610453", "4214541 1 18411136931226636549", "474 4 17677617625717298996", "5104073 3 18409728490816719883", "543358 83 18411142420189696032", "58051976 100 18410858762979248207", "633830 44 17167865278868193905", "69090 78 18411976949562637887", "7364860 26 18412824707640637992", "77779 3 18410575114944264235", "7832392 63 18411699911039379957", "8809292 202 18333734606518103763", "9709674 26 18335986479420241898", "9981440 41 17615967050902010072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35258, 10, -2 }, { 873, 10, -2 }, { 253, 10, -2 }, { 62, 10, -2 }, { 184, 10, -2 }, { 11, 10, -2 }, { 1, 10, -2 }, { 15, 10, -2 }, { 54, 10, -2 }, { -24, 10, -2 }, { 5, 10, -2 }, { 12, 10, -2 }, { -4, 10, -2 }, { -36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 768901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1961, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 -0.14", "11 0.17", "12 -0.15", "13 0.14", "14 0.12", "15 0.14", "16 0.62", "17 -0.14", "19 0.15", "2 -0.53", "22 0.37", "26 0.15", "3 -0.57", "30 0.45", "4 -0.49", "5 -0.57", "7 0.06", "8 0.3", "9 -0.01" } }, { 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 { 1, 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 { "8", "1 18 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 6 7 8 9 rings", "6 4 7 9 14 16 17 rings", "6 5 6 8 10 11 12 rings" } } }, count { heavy-atom 18, 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 44 } } }