PC-Compounds ::= { { id { id cid 46883474 }, 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 }, element { o, 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, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 6, 8, 11, 11, 17, 44, 5, 6, 9, 10, 7, 29, 30, 31, 32, 8, 33, 34, 35, 36, 12, 13, 37, 38, 39, 14, 40, 15, 41, 16, 42, 16, 43, 45, 18, 19, 21, 46, 22, 47, 21, 22, 23, 48, 49, 24, 25, 26, 50, 27, 51, 28, 52, 28, 53, 54 }, order { double, 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, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 10, parity any, 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 }, conformers { { x { { -14657, 10, -4 }, { -3135, 10, -3 }, { -8768, 10, -4 }, { -41505, 10, -4 }, { -52495, 10, -4 }, { -36216, 10, -4 }, { -47834, 10, -4 }, { -41792, 10, -4 }, { -29982, 10, -4 }, { -48429, 10, -4 }, { -17883, 10, -4 }, { -29929, 10, -4 }, { -19625, 10, -4 }, { -19517, 10, -4 }, { -9214, 10, -4 }, { -916, 10, -3 }, { 4727, 10, -4 }, { 12564, 10, -4 }, { 10179, 10, -4 }, { 31306, 10, -4 }, { 25853, 10, -4 }, { 23468, 10, -4 }, { 45088, 10, -4 }, { 48261, 10, -4 }, { 55202, 10, -4 }, { 6155, 10, -3 }, { 68489, 10, -4 }, { 71664, 10, -4 }, { -56474, 10, -4 }, { -61063, 10, -4 }, { -28585, 10, -4 }, { -44322, 10, -4 }, { -56414, 10, -4 }, { -405, 10, -2 }, { -4944, 10, -3 }, { -3788, 10, -3 }, { -57016, 10, -4 }, { -52116, 10, -4 }, { -4173, 10, -3 }, { -37918, 10, -4 }, { -19387, 10, -4 }, { -1953, 10, -3 }, { -1137, 10, -4 }, { -11986, 10, -4 }, { -1061, 10, -4 }, { 8432, 10, -4 }, { 4552, 10, -4 }, { 31823, 10, -4 }, { 27551, 10, -4 }, { 40499, 10, -4 }, { 52903, 10, -4 }, { 64023, 10, -4 }, { 76366, 10, -4 }, { 82011, 10, -4 } }, y { { -25409, 10, -4 }, { -17135, 10, -4 }, { -16479, 10, -4 }, { 4778, 10, -4 }, { 1759, 10, -4 }, { -9021, 10, -4 }, { -7792, 10, -4 }, { -2051, 10, -3 }, { 13855, 10, -4 }, { 12015, 10, -4 }, { -20062, 10, -4 }, { 18708, 10, -4 }, { 172, 10, -2 }, { 26907, 10, -4 }, { 25398, 10, -4 }, { 30251, 10, -4 }, { -12567, 10, -4 }, { -9271, 10, -4 }, { -12012, 10, -4 }, { -4866, 10, -4 }, { -542, 10, -3 }, { -8162, 10, -4 }, { -877, 10, -4 }, { 12576, 10, -4 }, { -10482, 10, -4 }, { 16427, 10, -4 }, { -6633, 10, -4 }, { 6821, 10, -4 }, { 10992, 10, -4 }, { -3006, 10, -4 }, { -7707, 10, -4 }, { -14726, 10, -4 }, { -10431, 10, -4 }, { -3187, 10, -4 }, { -26337, 10, -4 }, { -26818, 10, -4 }, { 627, 10, -3 }, { 21886, 10, -4 }, { 13457, 10, -4 }, { 16983, 10, -4 }, { 13543, 10, -4 }, { 30794, 10, -4 }, { 27987, 10, -4 }, { -16319, 10, -4 }, { 36648, 10, -4 }, { -9652, 10, -4 }, { -14155, 10, -4 }, { -2879, 10, -4 }, { -7717, 10, -4 }, { 20193, 10, -4 }, { -21012, 10, -4 }, { 26902, 10, -4 }, { -14111, 10, -4 }, { 9817, 10, -4 } }, z { { -13195, 10, -4 }, { 508, 10, -4 }, { 7355, 10, -4 }, { 6788, 10, -4 }, { -3914, 10, -4 }, { 11809, 10, -4 }, { -14996, 10, -4 }, { -9159, 10, -4 }, { 1967, 10, -4 }, { 18573, 10, -4 }, { -2553, 10, -4 }, { -1111, 10, -3 }, { 1069, 10, -3 }, { -15466, 10, -4 }, { 6336, 10, -4 }, { -6743, 10, -4 }, { 5561, 10, -4 }, { 1662, 10, -3 }, { -7265, 10, -4 }, { 2024, 10, -4 }, { 14851, 10, -4 }, { -9035, 10, -4 }, { 175, 10, -4 }, { -1691, 10, -4 }, { 259, 10, -4 }, { -3475, 10, -4 }, { -1524, 10, -4 }, { -339, 10, -3 }, { -8298, 10, -4 }, { 1066, 10, -4 }, { 19485, 10, -4 }, { 16534, 10, -4 }, { -21291, 10, -4 }, { -2165, 10, -3 }, { -389, 10, -3 }, { -172, 10, -2 }, { 22242, 10, -4 }, { 15536, 10, -4 }, { 2712, 10, -3 }, { -18196, 10, -4 }, { 20911, 10, -4 }, { -25608, 10, -4 }, { 1312, 10, -3 }, { 16974, 10, -4 }, { -10126, 10, -4 }, { 26667, 10, -4 }, { -16263, 10, -4 }, { 23579, 10, -4 }, { -19105, 10, -4 }, { -1784, 10, -4 }, { 1701, 10, -4 }, { -4928, 10, -4 }, { -1459, 10, -4 }, { -4778, 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 "02CB629200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 969429, 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 { 30448, 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 { "10165383 225 17917156005242577859", "10670039 82 18335134289710887090", "10730089 173 18409729565012132706", "10871710 139 18334850594257261245", "11595378 159 17749661918510296272", "12166972 35 17604712308177263903", "12596602 18 16732984258423621416", "13402501 40 18413671326945877384", "13782708 43 16988842830236498910", "14068700 675 17631162169149577095", "14279260 333 16342870819965731602", "14840074 17 18333736818827187693", "14856354 85 17489593372013808725", "15183329 4 18410573977458724582", "15575132 122 18187641367143711357", "15876981 60 18264771137201361367", "15927050 60 12571913856034631659", "17492 54 18191278543782935333", "18336668 15 17967817175538738429", "19958102 18 18343305825779947070", "20511986 3 17168411658727335933", "21236236 1 18412545418501431878", "21304303 64 17968088687146026565", "21623110 236 18339647840403598593", "23198884 109 17632861923092937906", "23402539 116 18412544327279461022", "23559900 14 18129089186278669689", "255183 451 17764018469631887191", "392239 28 18410299090360673776", "4325135 7 18341896281389042164", "469060 322 16877943840900426204", "484985 159 11455878183785971221", "5364581 5 7997098208289159534", "6700243 42 17196892523386235510", "7237137 82 18343582962765211482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5604, 10, -1 }, { 1518, 10, -2 }, { 291, 10, -2 }, { 145, 10, -2 }, { 2339, 10, -2 }, { 122, 10, -2 }, { 2, 10, -1 }, { 124, 10, -2 }, { -128, 10, -2 }, { -232, 10, -2 }, { -76, 10, -2 }, { -148, 10, -2 }, { 6, 10, -2 }, { -83, 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 { 1216306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3042, 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 "2012.02.08" }, value ivec { 1, 10, 104, 33, 91, 55, 93, 117, 5, 42, 103, 81, 59, 92, 52, 6, 83, 56, 105, 17, 113, 40, 58, 97, 76, 109, 45, 72, 62, 107, 101, 34, 73, 108, 66, 116, 44, 79, 49, 67, 53, 94, 74, 31, 82, 115, 38, 70, 106, 20, 51, 23, 118, 86, 9, 61, 54, 77, 120, 121, 102, 99, 88, 13, 96, 27, 78, 111, 69, 68, 22, 4, 21, 37, 95, 24, 29, 32, 64, 85, 65, 25, 84, 19, 112, 47, 7, 39, 30, 36, 50, 63, 46, 28, 15, 26, 43, 71, 100, 12, 114, 60, 110, 18, 80, 119, 35, 3, 14, 89, 90, 8, 41, 98, 16, 75, 2, 48, 87, 11, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "11 0.69", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.66", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.55", "4 0.14", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.3", "8 0.3", "9 -0.14" } }, { 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 { 62, 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 { "6", "1 1 acceptor", "1 3 donor", "6 17 18 19 20 21 22 rings", "6 2 4 5 6 7 8 rings", "6 23 24 25 26 27 28 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }