PC-Compounds ::= { { id { id cid 64543698 }, 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 }, element { s, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 10, 17, 9, 14, 11, 15, 6, 19, 25, 7, 10, 7, 13, 20, 17, 10, 12, 16, 11, 12, 18, 21, 22, 23, 24, 15, 26, 27, 28, 29, 18, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 13, below 20, 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 }, conformers { { x { { -16503, 10, -4 }, { 29725, 10, -4 }, { 46226, 10, -4 }, { -4248, 10, -3 }, { -18059, 10, -4 }, { -4216, 10, -3 }, { -30947, 10, -4 }, { 4745, 10, -4 }, { 24534, 10, -4 }, { -9625, 10, -4 }, { 32531, 10, -4 }, { 10636, 10, -4 }, { -42177, 10, -4 }, { 43531, 10, -4 }, { 51073, 10, -4 }, { 12729, 10, -4 }, { -32114, 10, -4 }, { 2663, 10, -3 }, { -48296, 10, -4 }, { -51633, 10, -4 }, { 4548, 10, -4 }, { -42107, 10, -4 }, { -51099, 10, -4 }, { -33338, 10, -4 }, { -48221, 10, -4 }, { 47576, 10, -4 }, { 44235, 10, -4 }, { 6173, 10, -3 }, { 50019, 10, -4 }, { 8768, 10, -4 }, { -41068, 10, -4 }, { 32783, 10, -4 }, { -42379, 10, -4 }, { -58593, 10, -4 }, { -48557, 10, -4 } }, y { { -23763, 10, -4 }, { 19131, 10, -4 }, { -4478, 10, -4 }, { 17097, 10, -4 }, { 1053, 10, -4 }, { 5426, 10, -4 }, { -3772, 10, -4 }, { -7356, 10, -4 }, { 6461, 10, -4 }, { -8613, 10, -4 }, { -4974, 10, -4 }, { 5267, 10, -4 }, { 10875, 10, -4 }, { 19413, 10, -4 }, { 8246, 10, -4 }, { -18759, 10, -4 }, { -16996, 10, -4 }, { -17583, 10, -4 }, { 13326, 10, -4 }, { -75, 10, -4 }, { 14256, 10, -4 }, { 2615, 10, -4 }, { 16931, 10, -4 }, { 17051, 10, -4 }, { 24468, 10, -4 }, { 29145, 10, -4 }, { 18581, 10, -4 }, { 8766, 10, -4 }, { 8834, 10, -4 }, { -28824, 10, -4 }, { -22851, 10, -4 }, { -26512, 10, -4 }, { 5673, 10, -4 }, { 9755, 10, -4 }, { 22073, 10, -4 } }, z { { 4145, 10, -4 }, { 932, 10, -4 }, { -215, 10, -4 }, { 4592, 10, -4 }, { -2924, 10, -4 }, { -4508, 10, -4 }, { -1743, 10, -4 }, { -197, 10, -4 }, { 36, 10, -3 }, { -56, 10, -4 }, { -308, 10, -4 }, { 569, 10, -4 }, { -1897, 10, -3 }, { -279, 10, -3 }, { 4163, 10, -4 }, { -114, 10, -3 }, { 1994, 10, -4 }, { -1213, 10, -4 }, { 17309, 10, -4 }, { -3553, 10, -4 }, { 1257, 10, -4 }, { -26174, 10, -4 }, { -2092, 10, -3 }, { -20948, 10, -4 }, { 497, 10, -4 }, { 163, 10, -4 }, { -13706, 10, -4 }, { 1726, 10, -4 }, { 15067, 10, -4 }, { -208, 10, -3 }, { 3531, 10, -4 }, { -1922, 10, -4 }, { 22434, 10, -4 }, { 16215, 10, -4 }, { 2389, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D8DBD200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 459964, 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 { 40638, 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 { "10014705 185 18259978284653683879", "10608611 8 18336262430952601551", "11089746 13 17560791144069894224", "11405975 8 18407759231437953074", "11471102 20 18412258420307710822", "11595378 159 16443331049252626652", "12390115 104 18267321965253563016", "12403259 415 18198907101121634832", "12500047 106 18335696178169556919", "12596602 18 14345802651377787060", "12633257 1 18261662706197086634", "12644460 14 18114458964294642546", "12788726 201 17131283333206708857", "13103583 49 13551471415372776141", "13675066 3 17313106315358751111", "14178342 30 17167867507888182075", "14251764 75 17172957263641849276", "14252887 29 12180115450688004952", "14848178 96 18341043120648761920", "15081414 286 18409455756547323124", "15188451 53 14779555633971181601", "15196674 1 18410011074290747806", "15239154 128 18408887347215344373", "15375358 24 18411698785736946934", "15880784 105 12612764514031097965", "1601671 61 18408323302720625876", "18186145 218 18337955589002744983", "200 152 17561360686281169383", "20645477 56 18186520990733401895", "20645477 70 18202567254823822062", "21033648 29 17968365767743646925", "21421861 104 17823407211552484098", "21709351 56 18338792420551796494", "22646028 1 10665231457878178537", "231179 274 18186794764654305190", "23402539 116 17418091009756870636", "23402655 69 18273214214113284278", "23559900 14 18341612582263142682", "335352 9 18410573960210232086", "350125 39 18266182910458167195", "3545911 37 18409167722791112607", "4214541 1 18408884074539922559", "4259306 186 9943803374496738233", "474 4 18341896243092811891", "5104073 3 18335419088618103018", "543358 83 18341616980034899058", "602551 16 15936991706934538849", "633830 44 18129667383476300207", "77779 3 18336828688342109518", "8272917 22 18201163144025612838", "9709674 26 18411142462849907374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 1121, 10, -2 }, { 232, 10, -2 }, { 102, 10, -2 }, { 91, 10, -2 }, { 45, 10, -2 }, { 5, 10, -2 }, { -63, 10, -1 }, { -69, 10, -2 }, { -16, 10, -2 }, { -18, 10, -2 }, { -168, 10, -2 }, { -47, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 792113, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 212, 10, 0 } } } } }, 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, 19, 5, 14, 16, 4, 10, 8, 15, 11, 12, 20, 17, 18, 3, 7, 2, 6, 9, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.33", "11 0.08", "12 -0.15", "14 0.28", "15 0.28", "16 -0.15", "17 -0.11", "18 -0.15", "19 0.27", "2 -0.36", "21 0.15", "25 0.36", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.9", "5 -0.57", "6 0.45", "7 0.05", "8 0.05", "9 0.08" } }, { 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 { 38, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 7 10 17 rings", "6 2 3 9 11 14 15 rings", "6 8 9 11 12 16 18 rings" } } }, count { heavy-atom 19, 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 1 } } }