PC-Compounds ::= { { id { id cid 60193944 }, 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, 68 }, element { o, o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 16, 22, 58, 28, 34, 33, 35, 9, 10, 16, 11, 14, 21, 13, 20, 24, 9, 10, 11, 12, 36, 37, 38, 39, 40, 41, 13, 17, 14, 22, 42, 16, 18, 19, 43, 20, 23, 19, 44, 45, 46, 47, 25, 26, 48, 49, 50, 51, 27, 52, 53, 54, 55, 28, 56, 29, 30, 28, 57, 31, 59, 32, 60, 33, 61, 33, 62, 63, 64, 65, 66, 67, 68 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 22, bottom 13, below 42, 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, 68 }, conformers { { x { { -35919, 10, -4 }, { 30383, 10, -4 }, { -40926, 10, -4 }, { 75028, 10, -4 }, { -25058, 10, -4 }, { 15513, 10, -4 }, { -929, 10, -4 }, { -955, 10, -3 }, { -22524, 10, -4 }, { -12433, 10, -4 }, { 3036, 10, -4 }, { -9711, 10, -4 }, { 1673, 10, -4 }, { 14671, 10, -4 }, { -47273, 10, -4 }, { -35562, 10, -4 }, { -19661, 10, -4 }, { -57731, 10, -4 }, { -60838, 10, -4 }, { -13861, 10, -4 }, { 20197, 10, -4 }, { 16608, 10, -4 }, { -32929, 10, -4 }, { 8459, 10, -4 }, { -2074, 10, -3 }, { 34793, 10, -4 }, { -39903, 10, -4 }, { -33889, 10, -4 }, { 44518, 10, -4 }, { 38591, 10, -4 }, { 58038, 10, -4 }, { 52112, 10, -4 }, { 61835, 10, -4 }, { -34222, 10, -4 }, { 78204, 10, -4 }, { -30205, 10, -4 }, { -21189, 10, -4 }, { -5942, 10, -4 }, { -13634, 10, -4 }, { 1269, 10, -4 }, { 4519, 10, -4 }, { 22828, 10, -4 }, { -45097, 10, -4 }, { -62291, 10, -4 }, { -56753, 10, -4 }, { -62023, 10, -4 }, { -67502, 10, -4 }, { 19116, 10, -4 }, { 14221, 10, -4 }, { 13467, 10, -4 }, { 1104, 10, -3 }, { -37816, 10, -4 }, { 9313, 10, -4 }, { 18292, 10, -4 }, { 4634, 10, -4 }, { -15588, 10, -4 }, { -50139, 10, -4 }, { 31516, 10, -4 }, { 41684, 10, -4 }, { 31119, 10, -4 }, { 65568, 10, -4 }, { 54358, 10, -4 }, { -41271, 10, -4 }, { -31592, 10, -4 }, { -25579, 10, -4 }, { 74489, 10, -4 }, { 74765, 10, -4 }, { 89121, 10, -4 } }, y { { -34978, 10, -4 }, { 4806, 10, -4 }, { 45527, 10, -4 }, { -1662, 10, -4 }, { -24921, 10, -4 }, { -11261, 10, -4 }, { 22235, 10, -4 }, { -13565, 10, -4 }, { -19942, 10, -4 }, { -20594, 10, -4 }, { -18577, 10, -4 }, { 1997, 10, -4 }, { 8961, 10, -4 }, { 3311, 10, -4 }, { -34313, 10, -4 }, { -3147, 10, -3 }, { 11131, 10, -4 }, { -23722, 10, -4 }, { -35964, 10, -4 }, { 23853, 10, -4 }, { -14048, 10, -4 }, { 5893, 10, -4 }, { 10175, 10, -4 }, { 33187, 10, -4 }, { 35577, 10, -4 }, { -10756, 10, -4 }, { 2183, 10, -3 }, { 3433, 10, -3 }, { -19317, 10, -4 }, { 862, 10, -4 }, { -16264, 10, -4 }, { 3917, 10, -4 }, { -4646, 10, -4 }, { 58033, 10, -4 }, { 10373, 10, -4 }, { -13099, 10, -4 }, { -28047, 10, -4 }, { -29018, 10, -4 }, { -14133, 10, -4 }, { -17748, 10, -4 }, { -29323, 10, -4 }, { 8494, 10, -4 }, { -40644, 10, -4 }, { -22846, 10, -4 }, { -14351, 10, -4 }, { -34687, 10, -4 }, { -43319, 10, -4 }, { -24744, 10, -4 }, { -8843, 10, -4 }, { 16014, 10, -4 }, { -1052, 10, -4 }, { 555, 10, -4 }, { 38116, 10, -4 }, { 29629, 10, -4 }, { 40138, 10, -4 }, { 45038, 10, -4 }, { 21021, 10, -4 }, { 657, 10, -3 }, { -28396, 10, -4 }, { 7607, 10, -4 }, { -2297, 10, -3 }, { 13094, 10, -4 }, { 65832, 10, -4 }, { 60055, 10, -4 }, { 58755, 10, -4 }, { 19203, 10, -4 }, { 10026, 10, -4 }, { 11166, 10, -4 } }, z { { 19486, 10, -4 }, { -30836, 10, -4 }, { 9407, 10, -4 }, { 962, 10, -3 }, { 1892, 10, -4 }, { -10239, 10, -4 }, { -6359, 10, -4 }, { -5947, 10, -4 }, { -11469, 10, -4 }, { 7556, 10, -4 }, { -13495, 10, -4 }, { -5043, 10, -4 }, { -8283, 10, -4 }, { -12993, 10, -4 }, { -1067, 10, -4 }, { 7733, 10, -4 }, { -806, 10, -4 }, { -2967, 10, -4 }, { 5137, 10, -4 }, { -1802, 10, -4 }, { 3327, 10, -4 }, { -27981, 10, -4 }, { 3869, 10, -4 }, { -7578, 10, -4 }, { 1549, 10, -4 }, { 5004, 10, -4 }, { 7253, 10, -4 }, { 6091, 10, -4 }, { -165, 10, -4 }, { 11724, 10, -4 }, { 139, 10, -3 }, { 13279, 10, -4 }, { 8112, 10, -4 }, { 8003, 10, -4 }, { 16598, 10, -4 }, { -15163, 10, -4 }, { -18709, 10, -4 }, { 10125, 10, -4 }, { 16302, 10, -4 }, { -24292, 10, -4 }, { -11794, 10, -4 }, { -7888, 10, -4 }, { -9617, 10, -4 }, { -12753, 10, -4 }, { 2362, 10, -4 }, { 15825, 10, -4 }, { 79, 10, -3 }, { 5596, 10, -4 }, { 1092, 10, -3 }, { -3076, 10, -3 }, { -34346, 10, -4 }, { 4934, 10, -4 }, { 2145, 10, -4 }, { -1065, 10, -3 }, { -151, 10, -2 }, { 487, 10, -4 }, { 10833, 10, -4 }, { -4033, 10, -3 }, { -5425, 10, -4 }, { 15827, 10, -4 }, { -266, 10, -3 }, { 18605, 10, -4 }, { 11069, 10, -4 }, { -2436, 10, -4 }, { 14694, 10, -4 }, { 11288, 10, -4 }, { 26991, 10, -4 }, { 1687, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967C9800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1132899, 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 { 61076, 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 { "10006869 2 18126005111796443837", "10411042 1 18267020738487740243", "1100329 8 18408889525728926145", "11399510 152 18270102588234520674", "11445158 3 16055181613523871746", "11456790 92 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10, -2 }, { 816, 10, -2 }, { -1412, 10, -2 }, { 201, 10, -2 }, { 159, 10, -2 }, { 3, 10, -2 }, { -17, 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 { 1490023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3741, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 21, 12, 7, 6, 11, 16, 5, 20, 9, 8, 15, 18, 22, 3, 10, 19, 14, 2, 13, 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 { "47", "1 -0.57", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "15 -0.1", "16 0.63", "18 -0.2", "19 -0.2", "2 -0.68", "20 -0.15", "21 0.41", "22 0.28", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "47 0.1", "5 -0.51", "52 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 5 8 9 10 rings", "5 7 12 13 17 20 rings", "6 17 20 23 25 27 28 rings", "6 26 29 30 31 32 33 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }