PC-Compounds ::= { { id { id cid 1548943 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 11, 19, 22, 21, 46, 11, 13, 36, 6, 7, 23, 24, 8, 25, 26, 10, 27, 28, 11, 29, 30, 12, 15, 16, 31, 12, 32, 33, 14, 34, 35, 17, 18, 37, 38, 39, 40, 41, 42, 19, 43, 20, 44, 21, 21, 45, 47, 48, 49 }, order { 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 7, lbottom 32, right 12, rtop 33, rbottom 9, parity opposite, 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 }, conformers { { x { { -3072, 10, -3 }, { 1878, 10, -4 }, { 14469, 10, -4 }, { -30435, 10, -4 }, { -1532, 10, -4 }, { -13568, 10, -4 }, { 11649, 10, -4 }, { -26677, 10, -4 }, { 43193, 10, -4 }, { 23448, 10, -4 }, { -29468, 10, -4 }, { 31301, 10, -4 }, { -33105, 10, -4 }, { -20471, 10, -4 }, { 55978, 10, -4 }, { 41182, 10, -4 }, { -15052, 10, -4 }, { -14152, 10, -4 }, { -3315, 10, -4 }, { -2414, 10, -4 }, { 3004, 10, -4 }, { -5191, 10, -4 }, { -604, 10, -4 }, { -3197, 10, -4 }, { -14166, 10, -4 }, { -12009, 10, -4 }, { 10607, 10, -4 }, { 13588, 10, -4 }, { -35042, 10, -4 }, { -26391, 10, -4 }, { 44308, 10, -4 }, { 25632, 10, -4 }, { 29108, 10, -4 }, { -38754, 10, -4 }, { -39609, 10, -4 }, { -29424, 10, -4 }, { 64701, 10, -4 }, { 57589, 10, -4 }, { 55592, 10, -4 }, { 40219, 10, -4 }, { 49665, 10, -4 }, { 32133, 10, -4 }, { -20405, 10, -4 }, { -18264, 10, -4 }, { 241, 10, -3 }, { 17425, 10, -4 }, { 349, 10, -4 }, { -15201, 10, -4 }, { -5401, 10, -4 } }, y { { -11978, 10, -4 }, { 28332, 10, -4 }, { 34844, 10, -4 }, { -9878, 10, -4 }, { -27807, 10, -4 }, { -34137, 10, -4 }, { -29637, 10, -4 }, { -31597, 10, -4 }, { -8137, 10, -4 }, { -23597, 10, -4 }, { -16829, 10, -4 }, { -14139, 10, -4 }, { 4304, 10, -4 }, { 12414, 10, -4 }, { -10917, 10, -4 }, { 6898, 10, -4 }, { 16682, 10, -4 }, { 15683, 10, -4 }, { 24221, 10, -4 }, { 23217, 10, -4 }, { 27488, 10, -4 }, { 24571, 10, -4 }, { -32152, 10, -4 }, { -17056, 10, -4 }, { -30305, 10, -4 }, { -44962, 10, -4 }, { -254, 10, -2 }, { -40354, 10, -4 }, { -35994, 10, -4 }, { -36413, 10, -4 }, { -12656, 10, -4 }, { -27349, 10, -4 }, { -10453, 10, -4 }, { 6149, 10, -4 }, { 7198, 10, -4 }, { -14861, 10, -4 }, { -6796, 10, -4 }, { -2169, 10, -3 }, { -6446, 10, -4 }, { 12064, 10, -4 }, { 11305, 10, -4 }, { 8952, 10, -4 }, { 13881, 10, -4 }, { 12398, 10, -4 }, { 25685, 10, -4 }, { 36089, 10, -4 }, { 28663, 10, -4 }, { 29009, 10, -4 }, { 13694, 10, -4 } }, z { { -16178, 10, -4 }, { -16625, 10, -4 }, { 7288, 10, -4 }, { 698, 10, -3 }, { -2617, 10, -4 }, { 4471, 10, -4 }, { 4986, 10, -4 }, { -2969, 10, -4 }, { -3766, 10, -4 }, { -2073, 10, -4 }, { -4955, 10, -4 }, { 3296, 10, -4 }, { 7665, 10, -4 }, { 7528, 10, -4 }, { 4134, 10, -4 }, { -563, 10, -3 }, { -4595, 10, -4 }, { 19527, 10, -4 }, { -4721, 10, -4 }, { 19401, 10, -4 }, { 7277, 10, -4 }, { -28426, 10, -4 }, { -12653, 10, -4 }, { -4004, 10, -4 }, { 14722, 10, -4 }, { 5286, 10, -4 }, { 15052, 10, -4 }, { 6292, 10, -4 }, { 2583, 10, -4 }, { -12812, 10, -4 }, { -13705, 10, -4 }, { -1204, 10, -3 }, { 13294, 10, -4 }, { 16874, 10, -4 }, { -674, 10, -4 }, { 15768, 10, -4 }, { -1053, 10, -4 }, { 5323, 10, -4 }, { 14133, 10, -4 }, { 3988, 10, -4 }, { -10977, 10, -4 }, { -11461, 10, -4 }, { -136, 10, -2 }, { 29035, 10, -4 }, { 28821, 10, -4 }, { 1647, 10, -3 }, { -36938, 10, -4 }, { -28727, 10, -4 }, { -29714, 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 "0017A28F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 389222, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 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 { "10454371 7 18198083516016544652", "10670039 82 18337403656273876334", "1100329 8 18342184400943715843", "11513181 2 17772761704411663310", "12156800 1 16592755787616024334", "128993 33 17121706414755378323", "13122387 1 17186726013721449914", "13615921 28 18058171819920295031", "13773456 30 17396684403649704604", "14081887 123 18272363123483833274", "14117953 113 18192154789403271692", "14840074 17 18043840643624985068", "19930381 70 16608292685701878960", "20600515 1 18337965574732903118", "20765182 5 18410300220369141246", "20771845 171 17174906749851266863", "20905425 154 17622461848738017143", "238 59 16605455958776477503", "469060 322 18113626663835627506", "5282940 2 17827662540215273564", "70634741 139 15812876962066343468" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43016, 10, -2 }, { 714, 10, -2 }, { 531, 10, -2 }, { 175, 10, -2 }, { 1115, 10, -2 }, { 75, 10, -2 }, { 73, 10, -2 }, { 338, 10, -2 }, { -19, 10, -2 }, { -178, 10, -2 }, { 26, 10, -2 }, { -103, 10, -2 }, { -184, 10, -2 }, { -57, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 857085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2554, 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 { 3, 106, 68, 76, 13, 99, 31, 145, 122, 165, 59, 195, 111, 16, 8, 180, 77, 67, 10, 163, 41, 185, 27, 95, 72, 4, 161, 160, 18, 187, 189, 62, 149, 146, 179, 172, 53, 150, 115, 102, 158, 118, 80, 159, 63, 69, 191, 206, 70, 205, 176, 46, 110, 167, 37, 74, 100, 39, 193, 129, 134, 147, 120, 131, 123, 197, 190, 154, 48, 96, 202, 33, 89, 148, 155, 75, 119, 113, 11, 58, 56, 200, 61, 170, 52, 17, 92, 142, 109, 64, 209, 40, 133, 90, 104, 30, 12, 85, 101, 152, 7, 87, 51, 201, 184, 78, 186, 23, 108, 32, 174, 38, 125, 82, 198, 73, 203, 65, 204, 135, 151, 91, 15, 49, 54, 1, 199, 66, 45, 114, 208, 196, 71, 127, 143, 171, 34, 105, 156, 169, 173, 43, 2, 107, 136, 14, 50, 97, 192, 84, 35, 175, 112, 124, 6, 24, 166, 139, 83, 140, 25, 181, 144, 5, 188, 26, 162, 137, 116, 21, 177, 164, 153, 47, 121, 20, 44, 138, 9, 168, 194, 19, 128, 29, 94, 117, 81, 28, 103, 98, 57, 132, 86, 55, 183, 93, 126, 182, 22, 141, 157, 130, 207, 178, 88, 60, 79, 36, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 -0.29", "11 0.57", "12 -0.29", "13 0.44", "14 -0.14", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "3 -0.53", "32 0.15", "33 0.15", "36 0.37", "4 -0.73", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "7 0.14", "8 0.06", "9 0.14" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 9 15 16 hydrophobe", "5 5 6 7 8 10 hydrophobe", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }