PC-Compounds ::= { { id { id cid 46095048 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { s, o, o, o, o, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 17, 17, 17, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 16, 18, 20, 18, 19, 21, 25, 16, 19, 40, 8, 9, 11, 26, 10, 27, 28, 13, 29, 30, 12, 31, 32, 14, 33, 34, 13, 15, 17, 35, 36, 16, 18, 37, 38, 39, 21, 22, 41, 42, 23, 43, 44, 45, 24, 46, 25, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 26, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -6601, 10, -4 }, { 16042, 10, -4 }, { -1152, 10, -4 }, { 18397, 10, -4 }, { 4475, 10, -3 }, { 17299, 10, -4 }, { -44677, 10, -4 }, { -41268, 10, -4 }, { -34229, 10, -4 }, { -27623, 10, -4 }, { -58697, 10, -4 }, { -17147, 10, -4 }, { -20347, 10, -4 }, { -62651, 10, -4 }, { -3024, 10, -4 }, { 3887, 10, -4 }, { -76504, 10, -4 }, { 3623, 10, -4 }, { 23853, 10, -4 }, { 23653, 10, -4 }, { 38689, 10, -4 }, { 36916, 10, -4 }, { 4804, 10, -3 }, { 60655, 10, -4 }, { 58114, 10, -4 }, { -44426, 10, -4 }, { -48981, 10, -4 }, { -41163, 10, -4 }, { -35842, 10, -4 }, { -35141, 10, -4 }, { -28563, 10, -4 }, { -24685, 10, -4 }, { -5921, 10, -3 }, { -65935, 10, -4 }, { -5569, 10, -3 }, { -62487, 10, -4 }, { -76876, 10, -4 }, { -79191, 10, -4 }, { -84055, 10, -4 }, { 23299, 10, -4 }, { 18098, 10, -4 }, { 25353, 10, -4 }, { 42988, 10, -4 }, { 42504, 10, -4 }, { 35354, 10, -4 }, { 46067, 10, -4 }, { 70382, 10, -4 }, { 64381, 10, -4 } }, y { { -14967, 10, -4 }, { 23157, 10, -4 }, { 32641, 10, -4 }, { -27758, 10, -4 }, { -4521, 10, -4 }, { -4307, 10, -4 }, { 73, 10, -4 }, { 14122, 10, -4 }, { -10346, 10, -4 }, { 19027, 10, -4 }, { -416, 10, -3 }, { 839, 10, -3 }, { -494, 10, -3 }, { -17461, 10, -4 }, { 10278, 10, -4 }, { -1592, 10, -4 }, { -21805, 10, -4 }, { 22933, 10, -4 }, { -16845, 10, -4 }, { 35224, 10, -4 }, { -16581, 10, -4 }, { 33404, 10, -4 }, { -26658, 10, -4 }, { -20386, 10, -4 }, { -6923, 10, -4 }, { 632, 10, -4 }, { 21346, 10, -4 }, { 13845, 10, -4 }, { -12969, 10, -4 }, { -19508, 10, -4 }, { 22018, 10, -4 }, { 27906, 10, -4 }, { -4919, 10, -4 }, { 353, 10, -3 }, { -25426, 10, -4 }, { -16636, 10, -4 }, { -23103, 10, -4 }, { -31343, 10, -4 }, { -14406, 10, -4 }, { 3828, 10, -4 }, { 43482, 10, -4 }, { 37412, 10, -4 }, { 42474, 10, -4 }, { 25074, 10, -4 }, { 30965, 10, -4 }, { -37215, 10, -4 }, { -25086, 10, -4 }, { 1786, 10, -4 } }, z { { 1928, 10, -4 }, { 2658, 10, -4 }, { -9356, 10, -4 }, { 175, 10, -3 }, { -1956, 10, -4 }, { -419, 10, -4 }, { -18, 10, -2 }, { 3633, 10, -4 }, { 2803, 10, -4 }, { -1471, 10, -4 }, { 2525, 10, -4 }, { -443, 10, -4 }, { 127, 10, -3 }, { -3798, 10, -4 }, { -1301, 10, -4 }, { -157, 10, -4 }, { 712, 10, -4 }, { -319, 10, -3 }, { 51, 10, -3 }, { 1469, 10, -4 }, { -37, 10, -3 }, { 8536, 10, -4 }, { 141, 10, -4 }, { -1213, 10, -4 }, { -246, 10, -3 }, { -1278, 10, -3 }, { 706, 10, -4 }, { 14611, 10, -4 }, { 13336, 10, -4 }, { -3137, 10, -4 }, { -11984, 10, -4 }, { 4239, 10, -4 }, { 1346, 10, -3 }, { -452, 10, -4 }, { -1004, 10, -4 }, { -14727, 10, -4 }, { 11576, 10, -4 }, { -3938, 10, -4 }, { -2128, 10, -4 }, { -1584, 10, -4 }, { 6044, 10, -4 }, { -913, 10, -3 }, { 7859, 10, -4 }, { 4147, 10, -4 }, { 19096, 10, -4 }, { 1344, 10, -4 }, { -1274, 10, -4 }, { -3709, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02BF5AC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 394275, 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 { 40653, 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 { "10411042 1 18410012109003196389", "11680986 33 18262524821997277593", "11963148 33 17978786041425245255", "12107183 9 18198352767257900417", "12166972 35 17822582599417186758", "12516196 113 18411419483934553730", "12717326 120 16300366127182261811", "12788726 201 17972035834472088970", "13140716 1 18339649953843980537", "13402501 40 18410853240537470240", "13533116 47 18271525411329245417", "13540713 4 18263343872472375029", "138480 1 18411136931649305336", "13862211 1 18336265660763097122", "14787075 74 18114468855477704698", "15196674 1 18337392617706323398", "15927050 60 17981888859085273460", "17492 89 18265615579865431411", "18681886 176 18341888593292321499", "20028762 73 18272650169207960279", "20721686 56 18335704987215747872", "20771845 171 17751084815131721372", "21033648 29 17344888759658394187", "21049683 271 18334301993394353188", "21267235 1 18411142433254264267", "22182313 1 18115004382081142517", "2297311 6 18197225750437897542", "23352939 185 18342743979527255424", "23402539 116 18339358548332909447", "23522609 53 18122941735247920825", "23557571 272 17983299227650696340", "23559900 14 18409161147781764513", "23622692 118 18412262835913860181", "24771750 20 18118414062481435188", "249999 5 18270114763854887416", "25147074 1 18270135581877700065", "335352 9 18337107866313151021", "3421961 26 18411418431878595320", "34797466 226 17203614804740314654", "350125 39 18410858742058598145", "4093350 32 17060065882348638732", "5104073 3 18342751740955074769", "59755656 215 18265900344111721317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48988, 10, -2 }, { 1533, 10, -2 }, { 408, 10, -2 }, { 69, 10, -2 }, { 1154, 10, -2 }, { 299, 10, -2 }, { 0, 10, 0 }, { -1294, 10, -2 }, { -2, 10, -2 }, { -414, 10, -2 }, { -11, 10, -2 }, { -1, 10, -2 }, { 18, 10, -2 }, { 48, 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 { 1023242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2797, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 13, 25, 18, 6, 24, 22, 26, 23, 16, 3, 7, 12, 15, 21, 19, 27, 17, 11, 5, 14, 8, 2, 9, 4, 10 } } } } }, 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 0.18", "12 -0.18", "13 -0.14", "15 -0.09", "16 0.1", "18 0.81", "19 0.71", "2 -0.43", "20 0.28", "21 0.05", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.57", "4 -0.57", "40 0.37", "46 0.15", "47 0.15", "48 0.15", "5 -0.28", "6 -0.49", "9 0.18" } }, { 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 { 88, 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 17 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 12 13 15 16 rings", "5 5 21 23 24 25 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 25, 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 4 } } }