PC-Compound ::= { id { id cid 49873810 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 37 }, aid2 { 12, 13, 13, 27, 18, 25, 10, 55, 21, 30, 16, 59, 25, 30, 34, 11, 13, 14, 12, 15, 38, 16, 18, 19, 17, 20, 39, 22, 23, 28, 20, 25, 19, 24, 40, 21, 29, 26, 41, 42, 43, 22, 44, 45, 46, 27, 30, 47, 31, 33, 34, 32, 48, 49, 50, 51, 52, 53, 54, 56, 57, 58, 32, 35, 60, 61, 62, 63, 36, 37, 64, 65, 37, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 13, bottom 11, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 16, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 2, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 20, bottom 17, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 22, bottom 23, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 12, bottom 20, below 25, parity any, type tetrahedral }, tetrahedral { center 17, above 14, top 24, bottom 19, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 12, bottom 21, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 13, top 26, bottom 17, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 22, bottom 18, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 15, top 30, bottom 27, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 17, top 33, bottom 31, below 34, parity counterclockwise, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -9272, 10, -4 }, { -5725, 10, -4 }, { -32531, 10, -4 }, { 3978, 10, -4 }, { -41898, 10, -4 }, { -5529, 10, -4 }, { -19745, 10, -4 }, { -32994, 10, -4 }, { 3725, 10, -3 }, { -858, 10, -4 }, { -15124, 10, -4 }, { -16302, 10, -4 }, { -967, 10, -4 }, { 9266, 10, -4 }, { -26477, 10, -4 }, { -9265, 10, -4 }, { 21293, 10, -4 }, { -30513, 10, -4 }, { 1463, 10, -3 }, { 3712, 10, -4 }, { -41424, 10, -4 }, { -39827, 10, -4 }, { -27493, 10, -4 }, { 35296, 10, -4 }, { -20674, 10, -4 }, { 21189, 10, -4 }, { -14378, 10, -4 }, { -2546, 10, -3 }, { -32337, 10, -4 }, { -34019, 10, -4 }, { 42543, 10, -4 }, { 36251, 10, -4 }, { 35581, 10, -4 }, { 42835, 10, -4 }, { 57475, 10, -4 }, { 57506, 10, -4 }, { 64006, 10, -4 }, { -1547, 10, -3 }, { 14692, 10, -4 }, { 22546, 10, -4 }, { 1756, 10, -3 }, { 10891, 10, -4 }, { 1109, 10, -4 }, { -51208, 10, -4 }, { -48153, 10, -4 }, { -40229, 10, -4 }, { -34433, 10, -4 }, { 17937, 10, -4 }, { 18698, 10, -4 }, { -16659, 10, -4 }, { -9129, 10, -4 }, { -251, 10, -2 }, { -34169, 10, -4 }, { -16615, 10, -4 }, { 3634, 10, -4 }, { -26361, 10, -4 }, { -42739, 10, -4 }, { -29809, 10, -4 }, { -1701, 10, -4 }, { 42084, 10, -4 }, { 30579, 10, -4 }, { 45848, 10, -4 }, { 30889, 10, -4 }, { 62031, 10, -4 }, { 5971, 10, -3 }, { 62759, 10, -4 }, { 74796, 10, -4 } }, y { { -286, 10, -3 }, { -24738, 10, -4 }, { 24307, 10, -4 }, { -9344, 10, -4 }, { -10636, 10, -4 }, { 25606, 10, -4 }, { 41852, 10, -4 }, { -30681, 10, -4 }, { 23238, 10, -4 }, { -2902, 10, -4 }, { 2212, 10, -4 }, { 7412, 10, -4 }, { -11429, 10, -4 }, { 81, 10, -2 }, { -7461, 10, -4 }, { 21692, 10, -4 }, { 1182, 10, -4 }, { 1099, 10, -3 }, { -12592, 10, -4 }, { 22263, 10, -4 }, { 1943, 10, -4 }, { -231, 10, -4 }, { -21076, 10, -4 }, { -939, 10, -4 }, { 30611, 10, -4 }, { -18156, 10, -4 }, { -28858, 10, -4 }, { -9878, 10, -4 }, { 11895, 10, -4 }, { -21108, 10, -4 }, { -1088, 10, -3 }, { -17926, 10, -4 }, { -6027, 10, -4 }, { 12493, 10, -4 }, { -12001, 10, -4 }, { 126, 10, -2 }, { 1327, 10, -4 }, { 10458, 10, -4 }, { 9744, 10, -4 }, { 6587, 10, -4 }, { -19755, 10, -4 }, { 29564, 10, -4 }, { 25102, 10, -4 }, { 6665, 10, -4 }, { -6359, 10, -4 }, { 9309, 10, -4 }, { -27195, 10, -4 }, { -28477, 10, -4 }, { -12309, 10, -4 }, { -39387, 10, -4 }, { -29039, 10, -4 }, { -402, 10, -4 }, { -15412, 10, -4 }, { -15644, 10, -4 }, { -2962, 10, -4 }, { 1989, 10, -3 }, { 14366, 10, -4 }, { 2497, 10, -4 }, { 34533, 10, -4 }, { -24335, 10, -4 }, { 911, 10, -4 }, { -6995, 10, -4 }, { -15852, 10, -4 }, { -16837, 10, -4 }, { -18324, 10, -4 }, { 2202, 10, -3 }, { 1734, 10, -4 } }, z { { -12038, 10, -4 }, { -3035, 10, -4 }, { -2724, 10, -4 }, { 20984, 10, -4 }, { -9222, 10, -4 }, { -17018, 10, -4 }, { 4765, 10, -4 }, { -1365, 10, -3 }, { 5642, 10, -4 }, { 9448, 10, -4 }, { 10584, 10, -4 }, { -3827, 10, -4 }, { -3205, 10, -4 }, { 4164, 10, -4 }, { 15072, 10, -4 }, { -3877, 10, -4 }, { -2127, 10, -4 }, { -8296, 10, -4 }, { -53, 10, -2 }, { 5163, 10, -4 }, { -2247, 10, -4 }, { 12679, 10, -4 }, { 7797, 10, -4 }, { 3822, 10, -4 }, { 99, 10, -4 }, { -17758, 10, -4 }, { 7333, 10, -4 }, { 3036, 10, -3 }, { -23519, 10, -4 }, { -5997, 10, -4 }, { -5625, 10, -4 }, { -15401, 10, -4 }, { 18317, 10, -4 }, { 34, 10, -2 }, { -3837, 10, -4 }, { 1059, 10, -4 }, { -1982, 10, -4 }, { 17831, 10, -4 }, { 13653, 10, -4 }, { -1166, 10, -3 }, { 2564, 10, -4 }, { 1286, 10, -4 }, { 15435, 10, -4 }, { -3798, 10, -4 }, { 16384, 10, -4 }, { 18079, 10, -4 }, { 13779, 10, -4 }, { -19449, 10, -4 }, { -26672, 10, -4 }, { 5244, 10, -4 }, { 16911, 10, -4 }, { 35858, 10, -4 }, { 3407, 10, -3 }, { 33148, 10, -4 }, { 28311, 10, -4 }, { -27972, 10, -4 }, { -2596, 10, -3 }, { -28523, 10, -4 }, { -16546, 10, -4 }, { -2197, 10, -3 }, { 25152, 10, -4 }, { 22043, 10, -4 }, { 19379, 10, -4 }, { -12565, 10, -4 }, { 4831, 10, -4 }, { 213, 10, -3 }, { -3231, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F9039200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2284463, 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 { 8913, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release 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14 18190462856258064486", "3380486 145 18266164042350201635", "350125 39 18260827065076389988", "469060 322 17535497857898306726", "497634 4 17749101167152777899", "5081480 168 16953627728088732828", "508706 21 18335980973688341356", "9709674 26 18261672687885549572" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70862, 10, -2 }, { 1027, 10, -2 }, { 336, 10, -2 }, { 182, 10, -2 }, { 1423, 10, -2 }, { 152, 10, -2 }, { 42, 10, -2 }, { -45, 10, -2 }, { -73, 10, -2 }, { -25, 10, -1 }, { -48, 10, -2 }, { -117, 10, -2 }, { -56, 10, -2 }, { 111, 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 { 1638409, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3573, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.56", "10 0.28", "12 0.28", "13 0.56", "16 0.34", "18 0.28", "2 -0.56", "21 0.28", "23 0.06", "24 0.2", "25 0.66", "26 0.14", "27 0.28", "3 -0.43", "30 0.66", "31 -0.28", "32 -0.29", "34 0.49", "35 0.28", "36 -0.14", "37 -0.29", "4 -0.68", "5 -0.43", "55 0.4", "59 0.4", "6 -0.68", "60 0.15", "66 0.15", "67 0.15", "7 -0.57", "8 -0.57", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 18, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 10 13 14 17 19 rings", "5 3 12 16 18 25 rings", "6 11 12 15 18 21 22 rings", "6 17 19 24 26 31 32 rings", "6 24 31 34 35 36 37 rings", "6 5 15 21 22 23 30 rings", "7 2 10 11 13 15 23 27 rings", "8 1 10 11 12 13 14 16 20 rings" } } }, count { heavy-atom 37, atom-chiral 13, atom-chiral-def 12, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }