PC-Compound ::= { id { id cid 11954042 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 10, 44, 24, 56, 24, 6, 7, 25, 8, 26, 11, 27, 28, 9, 29, 10, 30, 12, 31, 15, 32, 13, 33, 34, 14, 35, 36, 16, 37, 38, 17, 39, 18, 40, 41, 19, 42, 43, 45, 46, 47, 21, 48, 21, 22, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 12, bottom 9, below 31, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 9, rtop 30, rbottom 10, parity opposite, type planar }, planar { left 11, ltop 7, lbottom 32, right 15, rtop 17, rbottom 39, parity same, type planar }, planar { left 19, ltop 17, lbottom 48, right 21, rtop 20, rbottom 51, parity same, type planar } }, 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 }, conformers { { x { { 21029, 10, -4 }, { -27506, 10, -4 }, { 354, 10, -2 }, { 30584, 10, -4 }, { 9927, 10, -4 }, { 8697, 10, -4 }, { 4738, 10, -4 }, { 277, 10, -4 }, { -13023, 10, -4 }, { -21338, 10, -4 }, { 9731, 10, -4 }, { -32258, 10, -4 }, { -26711, 10, -4 }, { -37266, 10, -4 }, { 16343, 10, -4 }, { -31942, 10, -4 }, { 19578, 10, -4 }, { -42753, 10, -4 }, { 9122, 10, -4 }, { 13765, 10, -4 }, { 6528, 10, -4 }, { 6552, 10, -4 }, { 13378, 10, -4 }, { 2715, 10, -3 }, { 9882, 10, -4 }, { 8422, 10, -4 }, { 6322, 10, -4 }, { -6168, 10, -4 }, { 5378, 10, -4 }, { -18201, 10, -4 }, { -15151, 10, -4 }, { 7701, 10, -4 }, { -37236, 10, -4 }, { -40088, 10, -4 }, { -18481, 10, -4 }, { -22625, 10, -4 }, { -45695, 10, -4 }, { -412, 10, -2 }, { 19415, 10, -4 }, { -23567, 10, -4 }, { -28139, 10, -4 }, { 2904, 10, -3 }, { 21643, 10, -4 }, { -33635, 10, -4 }, { -5118, 10, -3 }, { -46516, 10, -4 }, { -38737, 10, -4 }, { 3535, 10, -4 }, { 241, 10, -2 }, { 14598, 10, -4 }, { -122, 10, -3 }, { -3518, 10, -4 }, { 5335, 10, -4 }, { 7385, 10, -4 }, { 14212, 10, -4 }, { 44332, 10, -4 } }, y { { 19752, 10, -4 }, { 37614, 10, -4 }, { 7646, 10, -4 }, { 6065, 10, -4 }, { 15383, 10, -4 }, { 26875, 10, -4 }, { 177, 10, -3 }, { 2522, 10, -3 }, { 26978, 10, -4 }, { 25162, 10, -4 }, { -925, 10, -3 }, { 14621, 10, -4 }, { 346, 10, -4 }, { -10437, 10, -4 }, { -20037, 10, -4 }, { -2468, 10, -3 }, { -22443, 10, -4 }, { -34995, 10, -4 }, { -30892, 10, -4 }, { -21646, 10, -4 }, { -3054, 10, -3 }, { -8342, 10, -4 }, { 77, 10, -3 }, { 506, 10, -3 }, { 17597, 10, -4 }, { 36853, 10, -4 }, { -323, 10, -4 }, { 2024, 10, -4 }, { 22381, 10, -4 }, { 29932, 10, -4 }, { 22412, 10, -4 }, { -841, 10, -3 }, { 16193, 10, -4 }, { 15864, 10, -4 }, { -951, 10, -4 }, { -1152, 10, -4 }, { -8948, 10, -4 }, { -9155, 10, -4 }, { -27612, 10, -4 }, { -26273, 10, -4 }, { -26104, 10, -4 }, { -28014, 10, -4 }, { -13094, 10, -4 }, { 39898, 10, -4 }, { -33855, 10, -4 }, { -3401, 10, -3 }, { -45108, 10, -4 }, { -37961, 10, -4 }, { -1996, 10, -3 }, { -27079, 10, -4 }, { -37024, 10, -4 }, { -10545, 10, -4 }, { -2953, 10, -4 }, { 9796, 10, -4 }, { -4539, 10, -4 }, { 10396, 10, -4 } }, z { { -19085, 10, -4 }, { 10283, 10, -4 }, { 34762, 10, -4 }, { 12608, 10, -4 }, { -27029, 10, -4 }, { -17449, 10, -4 }, { -23496, 10, -4 }, { -5711, 10, -4 }, { -5314, 10, -4 }, { 7071, 10, -4 }, { -32394, 10, -4 }, { 4826, 10, -4 }, { 5684, 10, -4 }, { 3043, 10, -4 }, { -27933, 10, -4 }, { 4666, 10, -4 }, { -13476, 10, -4 }, { 1814, 10, -4 }, { -6809, 10, -4 }, { 1604, 10, -3 }, { 6349, 10, -4 }, { 18525, 10, -4 }, { 28712, 10, -4 }, { 24314, 10, -4 }, { -37619, 10, -4 }, { -21707, 10, -4 }, { -12921, 10, -4 }, { -24769, 10, -4 }, { 3462, 10, -4 }, { -14415, 10, -4 }, { 15685, 10, -4 }, { -43039, 10, -4 }, { -4832, 10, -4 }, { 12422, 10, -4 }, { -1428, 10, -4 }, { 15732, 10, -4 }, { 9906, 10, -4 }, { -7119, 10, -4 }, { -35101, 10, -4 }, { -2214, 10, -4 }, { 14845, 10, -4 }, { -13254, 10, -4 }, { -8215, 10, -4 }, { 3082, 10, -4 }, { 8707, 10, -4 }, { -8418, 10, -4 }, { 2997, 10, -4 }, { -12904, 10, -4 }, { 12841, 10, -4 }, { 25542, 10, -4 }, { 10351, 10, -4 }, { 22244, 10, -4 }, { 9087, 10, -4 }, { 30305, 10, -4 }, { 38263, 10, -4 }, { 3178, 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 "00B6677A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 169997, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10816530 145 17030175761789665818", "11112662 9 15910216550515776995", "11244481 83 17842551838778741144", "12156800 1 18411707586514956334", "133893 2 16298674966186050873", "14114207 22 16446138278991070016", "15664445 248 18055650657570799817", "20600515 1 17605528030094131379", "23419403 2 17632308834758941974", "35225 105 15694573625125776077", "3524813 1 14945894782290466905", "469060 322 17254491427743866810", "539174 4 13538196886715285340", "58250162 1 18263663787231609887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 553, 10, -2 }, { 493, 10, -2 }, { 374, 10, -2 }, { 591, 10, -2 }, { 3, 10, -1 }, { -58, 10, -2 }, { -191, 10, -2 }, { -21, 10, -1 }, { 289, 10, -2 }, { 93, 10, -2 }, { -519, 10, -2 }, { 8, 10, -2 }, { -29, 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 { 903693, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 4, 84, 74, 48, 68, 86, 115, 102, 106, 16, 93, 22, 103, 75, 49, 51, 23, 59, 28, 82, 65, 99, 78, 56, 2, 47, 70, 63, 37, 15, 113, 53, 123, 40, 122, 31, 76, 19, 79, 36, 3, 87, 117, 42, 107, 34, 20, 43, 39, 72, 10, 114, 90, 27, 101, 45, 8, 18, 17, 104, 29, 112, 60, 97, 91, 61, 62, 119, 71, 52, 26, 12, 6, 105, 25, 69, 85, 35, 50, 120, 58, 54, 5, 108, 32, 55, 13, 38, 88, 94, 110, 64, 98, 92, 118, 30, 81, 83, 14, 121, 116, 11, 77, 33, 111, 44, 7, 80, 24, 9, 41, 73, 96, 109, 89, 100, 95, 57, 66, 21, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.3", "10 0.42", "11 -0.29", "15 -0.29", "17 0.28", "19 -0.29", "2 -0.68", "20 0.14", "21 -0.29", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "29 0.15", "3 -0.65", "30 0.15", "32 0.15", "39 0.15", "4 -0.57", "44 0.4", "48 0.15", "5 -0.05", "51 0.15", "56 0.5", "6 0.09", "7 0.23", "8 -0.19", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 146, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 12 13 14 16 hydrophobe", "4 20 21 22 23 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }