PC-Compounds ::= { { id { id cid 3689 }, 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, 49, 50, 51 }, element { o, o, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 41, 24, 51, 7, 8, 9, 5, 6, 10, 25, 7, 26, 27, 8, 28, 29, 30, 31, 32, 33, 11, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 16, 17, 18, 19, 42, 20, 43, 21, 44, 22, 45, 23, 46, 23, 47, 24, 48, 24, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 12, below 34, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 14, below 37, 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, 49, 50, 51 }, conformers { { x { { 26283, 10, -4 }, { 78103, 10, -4 }, { 2075, 10, -4 }, { -2608, 10, -3 }, { -21762, 10, -4 }, { -15231, 10, -4 }, { -7852, 10, -4 }, { -1539, 10, -4 }, { 15398, 10, -4 }, { -39509, 10, -4 }, { 25656, 10, -4 }, { 18658, 10, -4 }, { -5099, 10, -3 }, { 39728, 10, -4 }, { -56887, 10, -4 }, { -55542, 10, -4 }, { 43949, 10, -4 }, { 48054, 10, -4 }, { -67533, 10, -4 }, { -66187, 10, -4 }, { 56916, 10, -4 }, { 61021, 10, -4 }, { -72182, 10, -4 }, { 65453, 10, -4 }, { -26943, 10, -4 }, { -28778, 10, -4 }, { -21729, 10, -4 }, { -14734, 10, -4 }, { -17786, 10, -4 }, { -5797, 10, -4 }, { -8197, 10, -4 }, { -1495, 10, -4 }, { 5139, 10, -4 }, { 15526, 10, -4 }, { -40878, 10, -4 }, { -39862, 10, -4 }, { 23347, 10, -4 }, { 2893, 10, -3 }, { 17332, 10, -4 }, { 12738, 10, -4 }, { 17293, 10, -4 }, { -53329, 10, -4 }, { -51026, 10, -4 }, { 37368, 10, -4 }, { 44894, 10, -4 }, { -72197, 10, -4 }, { -69822, 10, -4 }, { 60244, 10, -4 }, { 67627, 10, -4 }, { -80472, 10, -4 }, { 79467, 10, -4 } }, y { { -756, 10, -3 }, { 4713, 10, -4 }, { -4621, 10, -4 }, { 3241, 10, -4 }, { -10423, 10, -4 }, { 878, 10, -3 }, { -9752, 10, -4 }, { 882, 10, -3 }, { -4524, 10, -4 }, { 2294, 10, -4 }, { 1, 10, -1 }, { -18785, 10, -4 }, { 1915, 10, -4 }, { 1996, 10, -4 }, { 13801, 10, -4 }, { -10313, 10, -4 }, { 1391, 10, -3 }, { -9033, 10, -4 }, { 13453, 10, -4 }, { -10661, 10, -4 }, { 14827, 10, -4 }, { -8117, 10, -4 }, { 1223, 10, -4 }, { 3814, 10, -4 }, { 10183, 10, -4 }, { -1397, 10, -3 }, { -17868, 10, -4 }, { 2752, 10, -4 }, { 19003, 10, -4 }, { -20054, 10, -4 }, { -3583, 10, -4 }, { 16066, 10, -4 }, { 12534, 10, -4 }, { 1936, 10, -4 }, { 10969, 10, -4 }, { -6441, 10, -4 }, { 11039, 10, -4 }, { -19663, 10, -4 }, { -26093, 10, -4 }, { -21967, 10, -4 }, { -8198, 10, -4 }, { 23384, 10, -4 }, { -19645, 10, -4 }, { 22529, 10, -4 }, { -18444, 10, -4 }, { 22705, 10, -4 }, { -20184, 10, -4 }, { 24175, 10, -4 }, { -16727, 10, -4 }, { 951, 10, -4 }, { 1366, 10, -3 } }, z { { 19372, 10, -4 }, { -12527, 10, -4 }, { 3817, 10, -4 }, { 605, 10, -3 }, { 62, 10, -3 }, { 15347, 10, -4 }, { -5719, 10, -4 }, { 8517, 10, -4 }, { -2221, 10, -4 }, { 1324, 10, -3 }, { 7931, 10, -4 }, { -6697, 10, -4 }, { 3528, 10, -4 }, { 2445, 10, -4 }, { -566, 10, -4 }, { -1222, 10, -4 }, { -3182, 10, -4 }, { 318, 10, -3 }, { -9573, 10, -4 }, { -10229, 10, -4 }, { -8241, 10, -4 }, { -1878, 10, -4 }, { -14404, 10, -4 }, { -7588, 10, -4 }, { -2434, 10, -4 }, { -6999, 10, -4 }, { 8691, 10, -4 }, { 24514, 10, -4 }, { 18396, 10, -4 }, { -8741, 10, -4 }, { -14795, 10, -4 }, { 271, 10, -4 }, { 16309, 10, -4 }, { -11116, 10, -4 }, { 19837, 10, -4 }, { 19881, 10, -4 }, { 11559, 10, -4 }, { -10307, 10, -4 }, { 136, 10, -3 }, { -15337, 10, -4 }, { 2302, 10, -3 }, { 3113, 10, -4 }, { 2021, 10, -4 }, { -3771, 10, -4 }, { 758, 10, -3 }, { -12829, 10, -4 }, { -13976, 10, -4 }, { -12673, 10, -4 }, { -1341, 10, -4 }, { -21415, 10, -4 }, { -16091, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000E6900000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622168, 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 { 35522, 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 { "10 15 12179846095597346175", "10066227 49 16844740729205335510", "10087517 78 17022897918305954277", "10366900 7 17775851207072765267", "10591671 39 18131072653614608807", "10670039 82 17703515410691376209", "10763959 59 18186521033319721244", "11089746 13 18114181947156238021", "11297750 10 14058658477378007562", "11315181 36 18060701702456757537", "11524674 6 12967128324545662453", "11719270 70 18130500851634143374", "11963148 33 17418086620232470823", "11991303 11 18059568144075276503", "12011746 2 17918274255285041355", "12166972 35 17489587891667344305", "12236239 1 18407478860035468834", "13073987 5 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"RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 56, 64, 37, 26, 24, 61, 27, 60, 66, 23, 38, 17, 32, 44, 53, 19, 2, 49, 65, 39, 40, 47, 25, 52, 48, 63, 43, 13, 22, 33, 7, 31, 20, 14, 34, 35, 21, 12, 16, 29, 46, 42, 50, 18, 45, 28, 11, 58, 9, 3, 41, 1, 54, 36, 51, 10, 15, 8, 57, 4, 55, 59, 5, 62, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.68", "10 0.14", "11 0.42", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "3 -0.81", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.45", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 62, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 cation", "6 13 15 16 19 20 23 rings", "6 14 17 18 21 22 24 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }