PC-Compounds ::= { { id { id cid 3034617 }, 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 }, element { br, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 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, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 27, 27, 29, 29, 29, 30, 31, 31, 32, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 42, 42 }, aid2 { 43, 22, 54, 23, 55, 28, 32, 25, 26, 28, 35, 66, 36, 67, 37, 68, 38, 69, 39, 70, 41, 44, 22, 25, 31, 26, 30, 51, 27, 33, 52, 33, 44, 64, 41, 44, 65, 21, 23, 24, 26, 22, 28, 45, 27, 25, 29, 30, 34, 46, 47, 48, 49, 50, 40, 33, 41, 35, 36, 53, 42, 56, 37, 57, 38, 58, 39, 59, 39, 60, 61, 43, 62, 43, 63 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 20, above 21, top 23, bottom 24, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 20, top 22, bottom 28, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 21, bottom 15, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 25, bottom 20, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 8, top 32, bottom 37, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 9, top 38, bottom 32, below 58, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 10, top 35, bottom 39, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 11, top 36, bottom 39, below 60, 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 }, conformers { { x { { -52695, 10, -4 }, { 17105, 10, -4 }, { 15189, 10, -4 }, { -13278, 10, -4 }, { 36617, 10, -4 }, { 9453, 10, -4 }, { -14144, 10, -4 }, { -46104, 10, -4 }, { -35353, 10, -4 }, { -53797, 10, -4 }, { -24118, 10, -4 }, { -56509, 10, -4 }, { 51079, 10, -4 }, { 75075, 10, -4 }, { 27523, 10, -4 }, { -10672, 10, -4 }, { 29154, 10, -4 }, { 52444, 10, -4 }, { 63424, 10, -4 }, { 1922, 10, -4 }, { 2255, 10, -4 }, { 15765, 10, -4 }, { 14497, 10, -4 }, { -11216, 10, -4 }, { 27317, 10, -4 }, { 1123, 10, -4 }, { 15874, 10, -4 }, { -9295, 10, -4 }, { 15052, 10, -4 }, { -17894, 10, -4 }, { 39545, 10, -4 }, { -24177, 10, -4 }, { 40397, 10, -4 }, { -17161, 10, -4 }, { -36319, 10, -4 }, { -27009, 10, -4 }, { -42183, 10, -4 }, { -33604, 10, -4 }, { -45731, 10, -4 }, { -30123, 10, -4 }, { 51629, 10, -4 }, { -29539, 10, -4 }, { -35946, 10, -4 }, { 6443, 10, -3 }, { 768, 10, -4 }, { 9023, 10, -4 }, { 13137, 10, -4 }, { 7805, 10, -4 }, { 24851, 10, -4 }, { 13522, 10, -4 }, { -13712, 10, -4 }, { 30345, 10, -4 }, { -21187, 10, -4 }, { 10267, 10, -4 }, { 16865, 10, -4 }, { -12479, 10, -4 }, { -34467, 10, -4 }, { -17534, 10, -4 }, { -34887, 10, -4 }, { -36764, 10, -4 }, { -49308, 10, -4 }, { -34986, 10, -4 }, { -3416, 10, -3 }, { 52416, 10, -4 }, { 71892, 10, -4 }, { -42084, 10, -4 }, { -43833, 10, -4 }, { -60343, 10, -4 }, { -28454, 10, -4 }, { -58625, 10, -4 } }, y { { 42027, 10, -4 }, { -4328, 10, -4 }, { 3679, 10, -3 }, { -16281, 10, -4 }, { 23314, 10, -4 }, { 20649, 10, -4 }, { -373, 10, -4 }, { -19869, 10, -4 }, { -44611, 10, -4 }, { -2816, 10, -4 }, { -27103, 10, -4 }, { -30504, 10, -4 }, { 12792, 10, -4 }, { -24918, 10, -4 }, { 2297, 10, -4 }, { 29554, 10, -4 }, { -25253, 10, -4 }, { -24709, 10, -4 }, { -5266, 10, -4 }, { 16759, 10, -4 }, { 1309, 10, -4 }, { -5024, 10, -4 }, { 22805, 10, -4 }, { 22207, 10, -4 }, { 16361, 10, -4 }, { 22196, 10, -4 }, { -19981, 10, -4 }, { -4962, 10, -4 }, { 21422, 10, -4 }, { 2959, 10, -3 }, { -4809, 10, -4 }, { -2325, 10, -3 }, { -18113, 10, -4 }, { 204, 10, -2 }, { -13901, 10, -4 }, { -35966, 10, -4 }, { -10991, 10, -4 }, { -33081, 10, -4 }, { -23731, 10, -4 }, { 35659, 10, -4 }, { 1966, 10, -4 }, { 26434, 10, -4 }, { 34053, 10, -4 }, { -18746, 10, -4 }, { -1157, 10, -4 }, { -2587, 10, -3 }, { -21334, 10, -4 }, { 27997, 10, -4 }, { 24641, 10, -4 }, { 11148, 10, -4 }, { 34264, 10, -4 }, { -35222, 10, -4 }, { -26396, 10, -4 }, { -9933, 10, -4 }, { 37942, 10, -4 }, { 14383, 10, -4 }, { -4193, 10, -4 }, { -41207, 10, -4 }, { -5227, 10, -4 }, { -42615, 10, -4 }, { -20828, 10, -4 }, { 41346, 10, -4 }, { 25052, 10, -4 }, { -34652, 10, -4 }, { -656, 10, -4 }, { -21019, 10, -4 }, { -40109, 10, -4 }, { -7771, 10, -4 }, { -25889, 10, -4 }, { -38358, 10, -4 } }, z { { -1201, 10, -3 }, { 19976, 10, -4 }, { -1624, 10, -4 }, { 2309, 10, -4 }, { 5027, 10, -4 }, { 25846, 10, -4 }, { 19037, 10, -4 }, { 17726, 10, -4 }, { 7761, 10, -4 }, { -3459, 10, -4 }, { -22343, 10, -4 }, { -6002, 10, -4 }, { -13724, 10, -4 }, { -4532, 10, -4 }, { 32, 10, -4 }, { 18235, 10, -4 }, { 383, 10, -3 }, { -712, 10, -4 }, { -7193, 10, -4 }, { 2285, 10, -4 }, { 1346, 10, -4 }, { 5695, 10, -4 }, { -4543, 10, -4 }, { -3339, 10, -4 }, { 898, 10, -4 }, { 17039, 10, -4 }, { 1815, 10, -4 }, { 8783, 10, -4 }, { -19857, 10, -4 }, { 6413, 10, -4 }, { -2048, 10, -4 }, { 8297, 10, -4 }, { 333, 10, -4 }, { -15738, 10, -4 }, { 9251, 10, -4 }, { 91, 10, -4 }, { -464, 10, -3 }, { -13539, 10, -4 }, { -12423, 10, -4 }, { 4243, 10, -4 }, { -7944, 10, -4 }, { -18221, 10, -4 }, { -8319, 10, -4 }, { -4061, 10, -4 }, { -9273, 10, -4 }, { 7989, 10, -4 }, { -8715, 10, -4 }, { -2476, 10, -3 }, { -2361, 10, -3 }, { -23276, 10, -4 }, { 26674, 10, -4 }, { 5271, 10, -4 }, { 18392, 10, -4 }, { 24009, 10, -4 }, { 7878, 10, -4 }, { -23451, 10, -4 }, { 13816, 10, -4 }, { -1648, 10, -4 }, { -10435, 10, -4 }, { -17949, 10, -4 }, { -22375, 10, -4 }, { 12101, 10, -4 }, { -2797, 10, -3 }, { 1364, 10, -4 }, { -104, 10, -2 }, { 26505, 10, -4 }, { 9267, 10, -4 }, { 1755, 10, -4 }, { -30961, 10, -4 }, { -1133, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002E4DF900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 162974, 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 { 157642, 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 { "10050765 1 18409728465870354732", "10675989 125 17975698612758229876", "11578080 2 17916849335682091921", "11621639 254 17755612630307193540", "12633046 712 17274264925226934586", "12788726 201 18335130990833580523", "12977781 61 17986928895242720936", "131258 38 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doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81024, 10, -2 }, { 1278, 10, -2 }, { 592, 10, -2 }, { 171, 10, -2 }, { 1509, 10, -2 }, { 71, 10, -2 }, { -27, 10, -2 }, { 646, 10, -2 }, { 463, 10, -2 }, { -833, 10, -2 }, { 76, 10, -2 }, { -92, 10, -2 }, { -52, 10, -2 }, { 59, 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 { 1792905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 439, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 25, 33, 21, 31, 22, 19, 29, 32, 17, 27, 14, 9, 10, 23, 26, 24, 30, 6, 20, 4, 3, 7, 28, 15, 18, 16, 5, 13, 11, 12, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.11", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.57", "14 -0.57", "15 -0.47", "16 -0.55", "17 -0.87", "18 -0.54", "19 -0.49", "2 -0.68", "20 0.2", "21 0.06", "22 0.58", "23 0.34", "24 -0.14", "25 0.57", "26 0.57", "27 0.37", "28 0.66", "3 -0.68", "30 0.12", "31 0.12", "32 0.28", "33 0.21", "34 -0.15", "35 0.28", "36 0.28", "37 0.28", "38 0.28", "39 0.28", "4 -0.43", "40 -0.15", "41 0.62", "42 -0.15", "43 0.11", "44 0.69", "5 -0.57", "51 0.37", "52 0.4", "54 0.4", "55 0.4", "56 0.15", "6 -0.57", "62 0.15", "63 0.15", "64 0.37", "65 0.37", "66 0.4", "67 0.4", "68 0.4", "69 0.4", "7 -0.57", "70 0.4", "8 -0.68", "9 -0.68" } }, { 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 { 52, 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 { "31", "1 1 hydrophobe", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 14 acceptor", "1 16 donor", "1 17 cation", "1 17 donor", "1 18 donor", "1 19 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 16 20 24 26 30 rings", "6 15 17 22 27 31 33 rings", "6 15 20 21 22 23 25 rings", "6 18 19 31 33 41 44 rings", "6 24 30 34 40 42 43 rings", "6 32 35 36 37 38 39 rings" } } }, count { heavy-atom 44, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }