PC-Compounds ::= { { id { id cid 23983656 }, 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 }, element { s, s, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 32, 32, 32, 34, 34, 35, 35 }, aid2 { 2, 34, 35, 18, 22, 24, 31, 33, 15, 18, 43, 13, 22, 44, 17, 31, 55, 24, 26, 57, 27, 33, 72, 14, 18, 36, 19, 23, 37, 16, 24, 38, 21, 25, 39, 20, 22, 40, 28, 41, 42, 29, 30, 45, 32, 46, 47, 48, 49, 50, 51, 52, 53, 33, 34, 54, 31, 35, 56, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 73, 74 }, order { single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 18, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 19, bottom 23, below 37, parity any, type tetrahedral }, tetrahedral { center 15, above 8, top 16, bottom 24, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 21, bottom 25, below 39, parity any, type tetrahedral }, tetrahedral { center 17, above 10, top 20, bottom 22, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 11, top 33, bottom 34, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 12, top 31, bottom 35, below 56, 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 }, conformers { { x { { 10175, 10, -4 }, { -8907, 10, -4 }, { 863, 10, -3 }, { -20524, 10, -4 }, { 39324, 10, -4 }, { -35881, 10, -4 }, { -9608, 10, -4 }, { 22204, 10, -4 }, { -11146, 10, -4 }, { -28912, 10, -4 }, { 16586, 10, -4 }, { -937, 10, -3 }, { 1931, 10, -4 }, { 1923, 10, -4 }, { 32059, 10, -4 }, { 46143, 10, -4 }, { -3341, 10, -3 }, { 11145, 10, -4 }, { -727, 10, -3 }, { -40895, 10, -4 }, { 48459, 10, -4 }, { -20974, 10, -4 }, { 16187, 10, -4 }, { 29943, 10, -4 }, { 49014, 10, -4 }, { 11617, 10, -4 }, { -22218, 10, -4 }, { -7352, 10, -4 }, { -45155, 10, -4 }, { -53078, 10, -4 }, { -29434, 10, -4 }, { 46558, 10, -4 }, { -3565, 10, -4 }, { 15892, 10, -4 }, { -20091, 10, -4 }, { 5272, 10, -4 }, { -1359, 10, -4 }, { 30255, 10, -4 }, { 5335, 10, -3 }, { -39847, 10, -4 }, { -4298, 10, -4 }, { -17501, 10, -4 }, { 22926, 10, -4 }, { -12809, 10, -4 }, { -34411, 10, -4 }, { 58786, 10, -4 }, { 42086, 10, -4 }, { 2275, 10, -3 }, { 16628, 10, -4 }, { 2044, 10, -3 }, { 42823, 10, -4 }, { 5944, 10, -3 }, { 47766, 10, -4 }, { 1561, 10, -3 }, { -23851, 10, -4 }, { -2809, 10, -3 }, { 9793, 10, -4 }, { -15428, 10, -4 }, { 1968, 10, -4 }, { -9032, 10, -4 }, { -51783, 10, -4 }, { -36693, 10, -4 }, { -50619, 10, -4 }, { -5989, 10, -3 }, { -58673, 10, -4 }, { -50166, 10, -4 }, { 52583, 10, -4 }, { 3609, 10, -3 }, { 49674, 10, -4 }, { 26822, 10, -4 }, { 12688, 10, -4 }, { -3606, 10, -4 }, { -29795, 10, -4 }, { -16275, 10, -4 } }, y { { -43954, 10, -4 }, { -51941, 10, -4 }, { 10371, 10, -4 }, { 23296, 10, -4 }, { -20779, 10, -4 }, { -14779, 10, -4 }, { -35464, 10, -4 }, { 9622, 10, -4 }, { 16431, 10, -4 }, { -4976, 10, -4 }, { -17093, 10, -4 }, { -23601, 10, -4 }, { 22907, 10, -4 }, { 37047, 10, -4 }, { 49, 10, -4 }, { 54, 10, -2 }, { 8587, 10, -4 }, { 13787, 10, -4 }, { 46586, 10, -4 }, { 14457, 10, -4 }, { 19009, 10, -4 }, { 16732, 10, -4 }, { 42671, 10, -4 }, { -13468, 10, -4 }, { 6714, 10, -4 }, { -29547, 10, -4 }, { -27874, 10, -4 }, { 60799, 10, -4 }, { 28865, 10, -4 }, { 5905, 10, -4 }, { -15228, 10, -4 }, { 18591, 10, -4 }, { -29197, 10, -4 }, { -42196, 10, -4 }, { -37728, 10, -4 }, { 23243, 10, -4 }, { 36977, 10, -4 }, { -1751, 10, -4 }, { -1787, 10, -4 }, { 8413, 10, -4 }, { 46826, 10, -4 }, { 4286, 10, -3 }, { 12477, 10, -4 }, { 10619, 10, -4 }, { 14638, 10, -4 }, { 22167, 10, -4 }, { 26766, 10, -4 }, { 36625, 10, -4 }, { 52739, 10, -4 }, { 43022, 10, -4 }, { 14394, 10, -4 }, { 9793, 10, -4 }, { -2564, 10, -4 }, { -30051, 10, -4 }, { -6632, 10, -4 }, { -32542, 10, -4 }, { -9888, 10, -4 }, { 6651, 10, -3 }, { 66079, 10, -4 }, { 60912, 10, -4 }, { 29349, 10, -4 }, { 3544, 10, -3 }, { 33005, 10, -4 }, { 5003, 10, -4 }, { 10367, 10, -4 }, { -4178, 10, -4 }, { 10645, 10, -4 }, { 17003, 10, -4 }, { 28114, 10, -4 }, { -42667, 10, -4 }, { -51152, 10, -4 }, { -18304, 10, -4 }, { -41948, 10, -4 }, { -32591, 10, -4 } }, z { { -1314, 10, -3 }, { -1162, 10, -3 }, { -15313, 10, -4 }, { -15419, 10, -4 }, { 8653, 10, -4 }, { -1858, 10, -3 }, { 21616, 10, -4 }, { 3537, 10, -4 }, { 4755, 10, -4 }, { 124, 10, -3 }, { 6278, 10, -4 }, { 1648, 10, -4 }, { 4233, 10, -4 }, { -1383, 10, -4 }, { -1399, 10, -4 }, { 765, 10, -4 }, { -1503, 10, -4 }, { -3771, 10, -4 }, { 6501, 10, -4 }, { 10363, 10, -4 }, { -6093, 10, -4 }, { -5029, 10, -4 }, { -1485, 10, -4 }, { 5533, 10, -4 }, { 15767, 10, -4 }, { 12004, 10, -4 }, { -346, 10, -3 }, { 1057, 10, -4 }, { 7508, 10, -4 }, { 13868, 10, -4 }, { -8119, 10, -4 }, { -21189, 10, -4 }, { 12929, 10, -4 }, { 4298, 10, -4 }, { -15051, 10, -4 }, { 14679, 10, -4 }, { -11844, 10, -4 }, { -1206, 10, -3 }, { -3361, 10, -4 }, { -10385, 10, -4 }, { 17057, 10, -4 }, { 6233, 10, -4 }, { 1325, 10, -3 }, { 12911, 10, -4 }, { 19221, 10, -4 }, { -4116, 10, -4 }, { -1743, 10, -4 }, { -7797, 10, -4 }, { -5732, 10, -4 }, { 8601, 10, -4 }, { 20518, 10, -4 }, { 17232, 10, -4 }, { 21383, 10, -4 }, { 22207, 10, -4 }, { 9893, 10, -4 }, { 4528, 10, -4 }, { 412, 10, -3 }, { 5763, 10, -4 }, { 326, 10, -3 }, { -9757, 10, -4 }, { -1205, 10, -4 }, { 5623, 10, -4 }, { 16056, 10, -4 }, { 5336, 10, -4 }, { 22162, 10, -4 }, { 16985, 10, -4 }, { -25702, 10, -4 }, { -23914, 10, -4 }, { -25606, 10, -4 }, { 3883, 10, -4 }, { 9751, 10, -4 }, { -4804, 10, -4 }, { -17915, 10, -4 }, { -2396, 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 "016DF62800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 937175, 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 { 76149, 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 { "1100329 8 18337959011949612464", "11513181 2 17409349686432208119", "12156800 1 15735809709488518451", "12553582 1 18410291423564430012", "12788726 201 18335697274034797600", "13140716 1 18408037390779116986", "14363568 33 17837786533936127419", "14765038 42 18342190976222615760", "14790565 3 18409740546790581537", "15297060 5 18272657840055694674", "161222 619 18118151150094492787", "19311894 1 18341332283759227478", "19319366 153 18040719181642852194", "20764821 26 17398671688932566702", "20775438 99 15606212778042405310", "23558518 356 17908430495533882045", "23559900 14 16971664824836248344", "3178227 256 18337408110249810521", "463206 1 18263930002274309900", "5171179 24 17695073593017006256", "6287921 2 17840300017585730187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67373, 10, -2 }, { 866, 10, -2 }, { 846, 10, -2 }, { 159, 10, -2 }, { 36, 10, -2 }, { 97, 10, -2 }, { -15, 10, -2 }, { -102, 10, -2 }, { -143, 10, -2 }, { -47, 10, -1 }, { 124, 10, -2 }, { 92, 10, -2 }, { 26, 10, -2 }, { 175, 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 { 1331579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4018, 10, -1 } } } } }, 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 { 1, 28, 20, 32, 26, 14, 8, 21, 7, 5, 23, 12, 24, 10, 18, 29, 3, 16, 30, 11, 17, 22, 15, 19, 27, 25, 4, 9, 6, 31, 13, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.23", "10 -0.73", "11 -0.73", "12 -0.73", "13 0.36", "15 0.36", "17 0.36", "18 0.57", "2 -0.23", "22 0.57", "24 0.57", "26 0.36", "27 0.36", "3 -0.57", "31 0.57", "33 0.57", "34 0.23", "35 0.23", "4 -0.57", "43 0.37", "44 0.37", "5 -0.57", "55 0.37", "57 0.37", "6 -0.57", "7 -0.57", "72 0.37", "8 -0.73", "9 -0.73" } }, { 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 { 74, 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 { "15", "1 10 donor", "1 11 donor", "1 12 donor", "1 23 hydrophobe", "1 25 hydrophobe", "1 28 hydrophobe", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 20 29 30 hydrophobe" } } }, count { heavy-atom 35, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 32 } } }