PC-Compounds ::= { { id { id cid 70634346 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 14, 20, 16, 21, 4, 5, 9, 8, 7, 13, 8, 9, 11, 10, 15, 12, 22, 19, 23, 24, 14, 25, 16, 26, 17, 27, 16, 18, 28, 18, 29, 33, 30, 31, 32, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -44641, 10, -4 }, { -43355, 10, -4 }, { 11466, 10, -4 }, { 4943, 10, -4 }, { 25399, 10, -4 }, { -9282, 10, -4 }, { 32946, 10, -4 }, { -8084, 10, -4 }, { 3395, 10, -4 }, { 26412, 10, -4 }, { -20993, 10, -4 }, { -19561, 10, -4 }, { 31784, 10, -4 }, { -32306, 10, -4 }, { 46878, 10, -4 }, { -31645, 10, -4 }, { 45717, 10, -4 }, { 53264, 10, -4 }, { 20968, 10, -4 }, { -44832, 10, -4 }, { -48473, 10, -4 }, { 7251, 10, -4 }, { 18699, 10, -4 }, { 33815, 10, -4 }, { -20819, 10, -4 }, { -1921, 10, -3 }, { 26082, 10, -4 }, { 5292, 10, -3 }, { 5069, 10, -3 }, { 12931, 10, -4 }, { 16942, 10, -4 }, { 28863, 10, -4 }, { 64112, 10, -4 }, { -55341, 10, -4 }, { -4062, 10, -3 }, { -40108, 10, -4 }, { -57839, 10, -4 }, { -50537, 10, -4 }, { -41434, 10, -4 } }, y { { 11188, 10, -4 }, { -1203, 10, -3 }, { 269, 10, -3 }, { -7399, 10, -4 }, { 3103, 10, -4 }, { 7413, 10, -4 }, { -724, 10, -3 }, { -477, 10, -3 }, { 11905, 10, -4 }, { -19125, 10, -4 }, { 13576, 10, -4 }, { -11835, 10, -4 }, { 14068, 10, -4 }, { 6295, 10, -4 }, { -6619, 10, -4 }, { -5818, 10, -4 }, { 1469, 10, -3 }, { 4345, 10, -4 }, { -16031, 10, -4 }, { 23246, 10, -4 }, { -21652, 10, -4 }, { 20517, 10, -4 }, { -23546, 10, -4 }, { -27173, 10, -4 }, { 22724, 10, -4 }, { -21001, 10, -4 }, { 22209, 10, -4 }, { -14572, 10, -4 }, { 23222, 10, -4 }, { -8628, 10, -4 }, { -25147, 10, -4 }, { -12214, 10, -4 }, { 4832, 10, -4 }, { 25697, 10, -4 }, { 3164, 10, -3 }, { 21994, 10, -4 }, { -2559, 10, -3 }, { -17067, 10, -4 }, { -29951, 10, -4 } }, z { { 4763, 10, -4 }, { -9812, 10, -4 }, { -2365, 10, -4 }, { -8461, 10, -4 }, { -253, 10, -3 }, { 1246, 10, -4 }, { 3002, 10, -4 }, { -6401, 10, -4 }, { 3644, 10, -4 }, { 9292, 10, -4 }, { 5471, 10, -4 }, { -10445, 10, -4 }, { -8324, 10, -4 }, { 1289, 10, -4 }, { 2741, 10, -4 }, { -6296, 10, -4 }, { -8586, 10, -4 }, { -3054, 10, -4 }, { 232, 10, -2 }, { 12299, 10, -4 }, { -675, 10, -4 }, { 8951, 10, -4 }, { 2938, 10, -4 }, { 10364, 10, -4 }, { 11182, 10, -4 }, { -16188, 10, -4 }, { -12735, 10, -4 }, { 7026, 10, -4 }, { -13106, 10, -4 }, { 22986, 10, -4 }, { 27739, 10, -4 }, { 29767, 10, -4 }, { -3255, 10, -4 }, { 14178, 10, -4 }, { 6659, 10, -4 }, { 22104, 10, -4 }, { -4719, 10, -4 }, { 9048, 10, -4 }, { 518, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435CB6A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 972027, 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 { 35659, 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 { "10062212 137 18343297063813969599", "10366900 7 17603587443579033128", "10912923 1 18334856125705679096", "11545043 162 17132112441945559835", "11578080 2 18048841248357723884", "11796584 16 17131838621428889358", "12107183 9 17833548994531038179", "12236239 1 18411700985340204388", "12403259 415 16630520752144748419", "12403814 3 18261675887652561461", "12553582 1 18058435668536345791", "12616971 3 18260267404466491920", "12670546 56 18409441496780880284", "12788726 201 18342738550889287043", "13167823 11 18410573989451855718", "13583140 156 17822300028965748513", "13631057 29 18116997904052365179", "13760787 19 18410294696450315649", "14341114 328 18408041788571985114", "14787075 74 18261115213698906528", "15196674 1 18343867705816486718", "15806764 133 16343701053701198729", "1601671 61 17917434185520669936", "16752209 62 17988912384322989559", "17138139 8 17901086831412862635", "17834072 33 18335137617735684414", "19050596 39 18409166593404689264", "19422 9 18410009931396845975", "200 152 18334571373515953902", "20279233 1 15719389529719034594", "20281475 54 18409441466768655187", "20511986 3 18338219523090432317", "20645477 70 17531230743744977418", "21033648 29 15913318070632354931", "21054139 6 18187640370938327106", "21065198 48 18410291397804759990", "21267235 1 18342183305468715854", "21421861 104 18045503015122580754", "22182313 1 17202787933272885413", "23402539 116 18273213092742094589", "23559900 14 17701828687103564070", "300161 21 18409442566359651061", "34797466 226 16916233316042990228", "4214541 1 18343022189891081253", "4340502 62 17676782997580851537", "474 4 17968660548787321452", "5104073 3 18341892987138259066", "573450 72 18343015571404207969", "633830 44 18260840310470584188", "6913067 236 16950830509940284398", "8272917 22 18188215282354036066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 1126, 10, -2 }, { 212, 10, -2 }, { 127, 10, -2 }, { 6, 10, -1 }, { 13, 10, -2 }, { 52, 10, -2 }, { -7, 10, -1 }, { -24, 10, -2 }, { 135, 10, -2 }, { 56, 10, -2 }, { -7, 10, -2 }, { 34, 10, -2 }, { -25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 893832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2256, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 13, 19, 6, 20, 15, 12, 8, 17, 5, 16, 1, 9, 14, 11, 2, 18, 7, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "2 -0.36", "20 0.28", "21 0.28", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.59", "33 0.15", "4 -0.71", "5 -0.02", "7 -0.14", "8 0.29", "9 -0.3" } }, { 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 { "7", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 4 acceptor", "5 3 4 6 8 9 rings", "6 5 7 13 15 17 18 rings", "6 6 8 11 12 14 16 rings" } } }, count { heavy-atom 21, 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 1 } } }