PC-Compounds ::= { { id { id cid 16063768 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { f, f, f, f, f, f, f, o, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 42, 42, 43, 43, 44 }, aid2 { 41, 45, 45, 45, 46, 46, 46, 21, 62, 29, 14, 15, 17, 18, 20, 22, 22, 26, 25, 29, 31, 16, 18, 47, 20, 21, 48, 19, 49, 50, 19, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 23, 24, 61, 25, 27, 26, 63, 30, 33, 29, 32, 34, 35, 36, 39, 64, 65, 66, 37, 38, 40, 67, 68, 69, 70, 71, 72, 73, 41, 76, 42, 74, 43, 75, 77, 78, 79, 41, 80, 44, 46, 44, 45, 81 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 16, bottom 18, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 10, top 20, bottom 21, below 48, parity clockwise, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -24447, 10, -4 }, { -61154, 10, -4 }, { -60466, 10, -4 }, { -75745, 10, -4 }, { -371, 10, -2 }, { -5803, 10, -3 }, { -42641, 10, -4 }, { 65897, 10, -4 }, { -5416, 10, -4 }, { 76013, 10, -4 }, { 47975, 10, -4 }, { 30632, 10, -4 }, { -5769, 10, -4 }, { 69178, 10, -4 }, { 67579, 10, -4 }, { 80154, 10, -4 }, { 88852, 10, -4 }, { 56661, 10, -4 }, { 92864, 10, -4 }, { 54432, 10, -4 }, { 74543, 10, -4 }, { 34355, 10, -4 }, { 25488, 10, -4 }, { 11924, 10, -4 }, { 7704, 10, -4 }, { 17368, 10, -4 }, { 2448, 10, -4 }, { -26974, 10, -4 }, { -11982, 10, -4 }, { -3132, 10, -4 }, { -13827, 10, -4 }, { -36521, 10, -4 }, { -1058, 10, -4 }, { -30684, 10, -4 }, { -28439, 10, -4 }, { -12218, 10, -4 }, { -36818, 10, -4 }, { -44897, 10, -4 }, { 394, 10, -4 }, { -10144, 10, -4 }, { -15723, 10, -4 }, { -45494, 10, -4 }, { -53574, 10, -4 }, { -53872, 10, -4 }, { -62521, 10, -4 }, { -45814, 10, -4 }, { 66446, 10, -4 }, { 64962, 10, -4 }, { 80894, 10, -4 }, { 78575, 10, -4 }, { 96368, 10, -4 }, { 87877, 10, -4 }, { 59168, 10, -4 }, { 51527, 10, -4 }, { 96627, 10, -4 }, { 10071, 10, -3 }, { 47714, 10, -4 }, { 5641, 10, -3 }, { 76858, 10, -4 }, { 8381, 10, -3 }, { 28917, 10, -4 }, { 70454, 10, -4 }, { 1477, 10, -3 }, { -19296, 10, -4 }, { -7045, 10, -4 }, { -20515, 10, -4 }, { 3309, 10, -4 }, { -41336, 10, -4 }, { -25009, 10, -4 }, { -28505, 10, -4 }, { -3793, 10, -3 }, { -28364, 10, -4 }, { -20438, 10, -4 }, { -30166, 10, -4 }, { -44949, 10, -4 }, { -16651, 10, -4 }, { -4872, 10, -4 }, { -2422, 10, -4 }, { 11109, 10, -4 }, { -1285, 10, -3 }, { -6063, 10, -3 } }, y { { -43543, 10, -4 }, { 6801, 10, -4 }, { -14007, 10, -4 }, { -835, 10, -4 }, { -5464, 10, -4 }, { -9993, 10, -4 }, { -23011, 10, -4 }, { -31073, 10, -4 }, { 29622, 10, -4 }, { -314, 10, -4 }, { 3657, 10, -4 }, { 19286, 10, -4 }, { 14946, 10, -4 }, { 773, 10, -3 }, { -11547, 10, -4 }, { 17403, 10, -4 }, { -3801, 10, -4 }, { 14186, 10, -4 }, { 8946, 10, -4 }, { -6009, 10, -4 }, { -2037, 10, -3 }, { 6515, 10, -4 }, { -4075, 10, -4 }, { -1384, 10, -4 }, { 11629, 10, -4 }, { 21517, 10, -4 }, { -12305, 10, -4 }, { 2842, 10, -3 }, { 24384, 10, -4 }, { -15776, 10, -4 }, { 8714, 10, -4 }, { 16471, 10, -4 }, { -19385, 10, -4 }, { 37939, 10, -4 }, { 36921, 10, -4 }, { -26328, 10, -4 }, { 8979, 10, -4 }, { 13098, 10, -4 }, { -8426, 10, -4 }, { -29937, 10, -4 }, { -33409, 10, -4 }, { -1883, 10, -4 }, { 2236, 10, -4 }, { -5255, 10, -4 }, { -1376, 10, -4 }, { -9895, 10, -4 }, { 1486, 10, -4 }, { -1777, 10, -3 }, { 25844, 10, -4 }, { 21458, 10, -4 }, { -6486, 10, -4 }, { -12089, 10, -4 }, { 21378, 10, -4 }, { 19664, 10, -4 }, { 6553, 10, -4 }, { 1441, 10, -3 }, { -14396, 10, -4 }, { -1002, 10, -4 }, { -14769, 10, -4 }, { -24663, 10, -4 }, { -1416, 10, -3 }, { -36538, 10, -4 }, { 31865, 10, -4 }, { 16001, 10, -4 }, { 4041, 10, -4 }, { 1196, 10, -4 }, { -16963, 10, -4 }, { 40567, 10, -4 }, { 47313, 10, -4 }, { 33685, 10, -4 }, { 42447, 10, -4 }, { 31729, 10, -4 }, { 44416, 10, -4 }, { 11412, 10, -4 }, { 18785, 10, -4 }, { -29183, 10, -4 }, { -12513, 10, -4 }, { 2122, 10, -4 }, { -9221, 10, -4 }, { -35475, 10, -4 }, { -13729, 10, -4 } }, z { { -116, 10, -4 }, { -30832, 10, -4 }, { -24752, 10, -4 }, { -1663, 10, -3 }, { 35902, 10, -4 }, { 32474, 10, -4 }, { 24315, 10, -4 }, { -18468, 10, -4 }, { 10364, 10, -4 }, { -635, 10, -4 }, { -1736, 10, -4 }, { -565, 10, -3 }, { -766, 10, -3 }, { 9544, 10, -4 }, { -4803, 10, -4 }, { 13623, 10, -4 }, { 5406, 10, -4 }, { 3772, 10, -4 }, { 12846, 10, -4 }, { -10783, 10, -4 }, { -15208, 10, -4 }, { -3243, 10, -4 }, { -2145, 10, -4 }, { -3614, 10, -4 }, { -6099, 10, -4 }, { -7019, 10, -4 }, { -2509, 10, -4 }, { -354, 10, -4 }, { 1253, 10, -4 }, { 9795, 10, -4 }, { -18603, 10, -4 }, { 894, 10, -4 }, { -14004, 10, -4 }, { 11378, 10, -4 }, { -13202, 10, -4 }, { 10603, 10, -4 }, { 12657, 10, -4 }, { -9736, 10, -4 }, { 22328, 10, -4 }, { -13194, 10, -4 }, { -891, 10, -4 }, { 13788, 10, -4 }, { -8605, 10, -4 }, { 3158, 10, -4 }, { -19974, 10, -4 }, { 26364, 10, -4 }, { 18186, 10, -4 }, { 3878, 10, -4 }, { 6655, 10, -4 }, { 23666, 10, -4 }, { -208, 10, -3 }, { 1253, 10, -3 }, { -4132, 10, -4 }, { 11775, 10, -4 }, { 2285, 10, -3 }, { 7496, 10, -4 }, { -12927, 10, -4 }, { -20358, 10, -4 }, { -24334, 10, -4 }, { -11277, 10, -4 }, { -11, 10, -4 }, { -25094, 10, -4 }, { -9046, 10, -4 }, { -24363, 10, -4 }, { -25805, 10, -4 }, { -14414, 10, -4 }, { -23665, 10, -4 }, { 11196, 10, -4 }, { 10759, 10, -4 }, { 2124, 10, -3 }, { -13034, 10, -4 }, { -22737, 10, -4 }, { -1372, 10, -3 }, { 20893, 10, -4 }, { -18963, 10, -4 }, { 20104, 10, -4 }, { 31026, 10, -4 }, { 21589, 10, -4 }, { 24422, 10, -4 }, { -22135, 10, -4 }, { 4038, 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 "00F51D1800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 165448, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55905, 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 { 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version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86408, 10, -2 }, { 2232, 10, -2 }, { 391, 10, -2 }, { 245, 10, -2 }, { 4383, 10, -2 }, { 46, 10, -2 }, { -107, 10, -2 }, { 62, 10, -2 }, { 3, 10, -2 }, { -237, 10, -2 }, { 31, 10, -2 }, { -459, 10, -2 }, { 9, 10, -1 }, { 302, 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 { 1879363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4754, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 32, 24, 5, 26, 4, 11, 21, 20, 31, 2, 28, 19, 12, 30, 15, 22, 6, 25, 29, 9, 10, 17, 16, 23, 8, 7, 13, 3, 18, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 -0.81", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.27", "15 0.27", "17 0.27", "18 0.37", "2 -0.34", "20 0.37", "21 0.28", "22 0.41", "23 -0.15", "25 0.12", "26 0.16", "28 0.2", "29 0.57", "3 -0.34", "30 -0.14", "31 0.3", "32 -0.14", "33 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.34", "40 -0.15", "41 0.19", "42 -0.14", "43 -0.14", "44 -0.15", "45 1.16", "46 1.16", "5 -0.34", "6 -0.34", "61 0.15", "62 0.4", "63 0.15", "67 0.15", "7 -0.34", "74 0.15", "75 0.15", "76 0.15", "8 -0.68", "80 0.15", "81 0.15", "9 -0.57" } }, { 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 { 104, 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 { "11", "1 10 cation", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 11 12 22 cation", "3 28 34 35 hydrophobe", "5 10 14 16 17 19 rings", "6 10 11 14 15 18 20 rings", "6 12 22 23 24 25 26 rings", "6 27 30 33 36 40 41 rings", "6 32 37 38 42 43 44 rings" } } }, count { heavy-atom 46, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }