PC-Compounds ::= { { id { id cid 70167931 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 7, 29, 8, 30, 4, 5, 8, 7, 11, 10, 12, 7, 9, 13, 9, 19, 15, 20, 21, 14, 22, 14, 23, 16, 24, 25, 26, 17, 27, 18, 28, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -23966, 10, -4 }, { 9854, 10, -4 }, { 7439, 10, -4 }, { -1354, 10, -4 }, { 21302, 10, -4 }, { -20339, 10, -4 }, { -15217, 10, -4 }, { 2109, 10, -4 }, { -11692, 10, -4 }, { 315, 10, -2 }, { 3976, 10, -4 }, { 26424, 10, -4 }, { -35078, 10, -4 }, { 17777, 10, -4 }, { 32817, 10, -4 }, { -41627, 10, -4 }, { 44033, 10, -4 }, { -47955, 10, -4 }, { -15729, 10, -4 }, { 29588, 10, -4 }, { 41291, 10, -4 }, { -2286, 10, -4 }, { 37132, 10, -4 }, { -39774, 10, -4 }, { -37178, 10, -4 }, { 21774, 10, -4 }, { 2425, 10, -3 }, { -41365, 10, -4 }, { -20227, 10, -4 }, { 4206, 10, -4 }, { 44304, 10, -4 }, { 53082, 10, -4 }, { -52563, 10, -4 }, { -48639, 10, -4 } }, y { { 20498, 10, -4 }, { -21851, 10, -4 }, { 1622, 10, -4 }, { 12392, 10, -4 }, { 3724, 10, -4 }, { -2251, 10, -4 }, { 10289, 10, -4 }, { -10933, 10, -4 }, { -12842, 10, -4 }, { -6937, 10, -4 }, { 24946, 10, -4 }, { 16265, 10, -4 }, { -4527, 10, -4 }, { 26855, 10, -4 }, { -1665, 10, -3 }, { -5618, 10, -4 }, { -18438, 10, -4 }, { -16545, 10, -4 }, { -22609, 10, -4 }, { -12104, 10, -4 }, { -2265, 10, -4 }, { 33603, 10, -4 }, { 18014, 10, -4 }, { 3694, 10, -4 }, { -13493, 10, -4 }, { 36623, 10, -4 }, { -22594, 10, -4 }, { 3119, 10, -4 }, { 26546, 10, -4 }, { -29493, 10, -4 }, { -25553, 10, -4 }, { -12886, 10, -4 }, { -16633, 10, -4 }, { -2553, 10, -3 } }, z { { -1002, 10, -4 }, { 9406, 10, -4 }, { 3363, 10, -4 }, { 718, 10, -4 }, { 2581, 10, -4 }, { 4839, 10, -4 }, { 1498, 10, -4 }, { 671, 10, -3 }, { 744, 10, -3 }, { 5176, 10, -4 }, { -2629, 10, -4 }, { -758, 10, -4 }, { 567, 10, -3 }, { -3358, 10, -4 }, { -6235, 10, -4 }, { -7846, 10, -4 }, { -13305, 10, -4 }, { -12266, 10, -4 }, { 10014, 10, -4 }, { 14643, 10, -4 }, { 6993, 10, -4 }, { -4596, 10, -4 }, { -1424, 10, -4 }, { 11226, 10, -4 }, { 11654, 10, -4 }, { -5929, 10, -4 }, { -9255, 10, -4 }, { -14312, 10, -4 }, { -7601, 10, -4 }, { 1146, 10, -3 }, { -21486, 10, -4 }, { -11097, 10, -4 }, { -22083, 10, -4 }, { -6234, 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 "042EAD7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 558292, 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 { 30473, 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 { "10693767 8 18342446037398798175", "10967382 1 18263365956792706120", "11206711 2 18114744824105641469", "11471102 20 18261947561328811825", "11680986 33 18191033489306013578", "116883 192 18412261731215702188", "12236239 1 18131356341322533323", "12553582 1 18262243213676341770", "13140716 1 18189621724997721099", "13380535 76 18119809368195435352", "13583140 156 15122939582818542490", "14178000 29 18272375252265755358", "14250199 8 18409732897621969705", "14251717 144 18336819905160200595", "14576447 43 17912917576896159735", "14739800 52 13118277143937679550", "14790565 3 17258228363088633376", "15536298 74 18413108368244071080", "15848700 24 18411698773068134438", "15848702 151 18272653445861077895", "16945 1 18261112980337005203", "17357779 13 18334009480156077693", "18186145 218 17894910758887708907", "19141452 34 17914906330957493273", "19422 9 18131073757616330595", "200 152 18271236214359668585", "20645477 70 18337104683040790343", "20871999 31 18189348896090766246", "21029758 11 18410293605613220040", "21475661 188 13118864278994882582", "21634736 98 18411414055143455439", "221490 88 18263649631098822275", "2334 1 18335144215022079792", "23379529 103 18201724006578014599", "23402539 116 18265896857104562230", "23419403 2 14640992897462511835", "23559900 14 18266462203634137696", "2748010 2 17971484145590692563", "2871803 45 18334850624090001727", "29717793 49 18201428204238399783", "3060560 45 18262223508530092951", "3286 77 17346595274740134738", "352729 6 17686629343130059192", "4463277 69 17917711279567234278", "633830 44 18260264174983401007", "7364860 26 18341337803008343960", "7832392 63 18194399996511014753", "9709674 26 18337393837144602739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35869, 10, -2 }, { 754, 10, -2 }, { 279, 10, -2 }, { 101, 10, -2 }, { 434, 10, -2 }, { 108, 10, -2 }, { 15, 10, -2 }, { -481, 10, -2 }, { 319, 10, -2 }, { -169, 10, -2 }, { 5, 10, -1 }, { 9, 10, -2 }, { -5, 10, -1 }, { 4, 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 { 772598, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1976, 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, 18, 11, 15, 12, 19, 9, 4, 17, 14, 6, 8, 10, 16, 3, 2, 13, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.53", "10 0.28", "11 -0.15", "12 -0.15", "13 0.28", "14 -0.15", "15 -0.29", "16 -0.29", "17 -0.3", "18 -0.3", "19 0.15", "2 -0.53", "22 0.15", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "30 0.45", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "5 -0.14", "6 -0.14", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { 4, 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 { "6", "1 1 donor", "1 17 hydrophobe", "1 18 hydrophobe", "1 2 donor", "6 3 4 5 11 12 14 rings", "6 3 4 6 7 8 9 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 4 } } }