PC-Compounds ::= { { id { id cid 60533913 }, 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 }, element { s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26 }, aid2 { 4, 5, 6, 14, 27, 11, 9, 32, 11, 15, 16, 9, 10, 28, 29, 11, 30, 12, 13, 31, 33, 34, 35, 36, 37, 38, 17, 18, 19, 20, 39, 40, 41, 21, 42, 22, 43, 24, 44, 25, 45, 23, 46, 23, 47, 26, 27, 48, 27, 49, 50, 51, 52 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 8, bottom 11, below 30, 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 }, conformers { { x { { -2644, 10, -3 }, { 58036, 10, -4 }, { -2351, 10, -4 }, { -33025, 10, -4 }, { -30959, 10, -4 }, { -26003, 10, -4 }, { 3882, 10, -4 }, { -27467, 10, -4 }, { -20175, 10, -4 }, { -4254, 10, -3 }, { -5384, 10, -4 }, { -49456, 10, -4 }, { -44534, 10, -4 }, { -9288, 10, -4 }, { 17935, 10, -4 }, { -248, 10, -4 }, { -167, 10, -3 }, { -3367, 10, -4 }, { 21875, 10, -4 }, { 27541, 10, -4 }, { 1187, 10, -3 }, { 10174, 10, -4 }, { 17792, 10, -4 }, { 35421, 10, -4 }, { 41087, 10, -4 }, { 32271, 10, -4 }, { 45027, 10, -4 }, { -22583, 10, -4 }, { -26236, 10, -4 }, { -21414, 10, -4 }, { -47434, 10, -4 }, { -26055, 10, -4 }, { -48286, 10, -4 }, { -60179, 10, -4 }, { -45214, 10, -4 }, { -41597, 10, -4 }, { -55098, 10, -4 }, { -38803, 10, -4 }, { -162, 10, -4 }, { 6496, 10, -4 }, { -10206, 10, -4 }, { -6054, 10, -4 }, { -9161, 10, -4 }, { 14802, 10, -4 }, { 24815, 10, -4 }, { 17713, 10, -4 }, { 1465, 10, -3 }, { 38495, 10, -4 }, { 48573, 10, -4 }, { 33691, 10, -4 }, { 36378, 10, -4 }, { 38079, 10, -4 } }, y { { -188, 10, -2 }, { 17659, 10, -4 }, { 5011, 10, -4 }, { -19054, 10, -4 }, { -2753, 10, -3 }, { -2871, 10, -4 }, { 11688, 10, -4 }, { 21032, 10, -4 }, { 7903, 10, -4 }, { 20971, 10, -4 }, { 796, 10, -3 }, { 34031, 10, -4 }, { 18383, 10, -4 }, { -22228, 10, -4 }, { 13241, 10, -4 }, { 15111, 10, -4 }, { -27741, 10, -4 }, { -19397, 10, -4 }, { 17265, 10, -4 }, { 10711, 10, -4 }, { -30421, 10, -4 }, { -22078, 10, -4 }, { -27591, 10, -4 }, { 18762, 10, -4 }, { 12208, 10, -4 }, { -30458, 10, -4 }, { 16233, 10, -4 }, { 2929, 10, -3 }, { 23296, 10, -4 }, { 5135, 10, -4 }, { 12888, 10, -4 }, { -1237, 10, -4 }, { 35925, 10, -4 }, { 33601, 10, -4 }, { 42548, 10, -4 }, { 8233, 10, -4 }, { 1944, 10, -3 }, { 25459, 10, -4 }, { 6107, 10, -4 }, { 22593, 10, -4 }, { 19557, 10, -4 }, { -29946, 10, -4 }, { -1524, 10, -3 }, { 19963, 10, -4 }, { 7367, 10, -4 }, { -34706, 10, -4 }, { -19866, 10, -4 }, { 22024, 10, -4 }, { 10189, 10, -4 }, { -41033, 10, -4 }, { -24431, 10, -4 }, { -28072, 10, -4 } }, z { { 304, 10, -3 }, { 6294, 10, -4 }, { 16019, 10, -4 }, { -9881, 10, -4 }, { 13704, 10, -4 }, { 8865, 10, -4 }, { -5576, 10, -4 }, { 3702, 10, -4 }, { 461, 10, -4 }, { 408, 10, -4 }, { 4415, 10, -4 }, { 4346, 10, -4 }, { -14552, 10, -4 }, { 482, 10, -4 }, { -2497, 10, -4 }, { -19264, 10, -4 }, { 10785, 10, -4 }, { -11826, 10, -4 }, { 10265, 10, -4 }, { -12288, 10, -4 }, { 8778, 10, -4 }, { -13831, 10, -4 }, { -3529, 10, -4 }, { 13234, 10, -4 }, { -932, 10, -3 }, { -5673, 10, -4 }, { 344, 10, -3 }, { -1629, 10, -4 }, { 14383, 10, -4 }, { -10008, 10, -4 }, { 5979, 10, -4 }, { 19012, 10, -4 }, { 15067, 10, -4 }, { 2167, 10, -4 }, { -1079, 10, -4 }, { -17362, 10, -4 }, { -17267, 10, -4 }, { -20639, 10, -4 }, { -25442, 10, -4 }, { -23567, 10, -4 }, { -19506, 10, -4 }, { 20475, 10, -4 }, { -20014, 10, -4 }, { 18034, 10, -4 }, { -22258, 10, -4 }, { 16878, 10, -4 }, { -23484, 10, -4 }, { 23126, 10, -4 }, { -16924, 10, -4 }, { -8109, 10, -4 }, { -13844, 10, -4 }, { 3302, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039BAC9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 667051, 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 { 35539, 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 18194404385719755778", "11370993 70 18412823611975727552", "11578080 2 18189919550993938077", "12156800 1 16554762240733494526", "12422481 6 18335408051116472586", "12597179 24 18409444765356390021", "12633257 1 18116696431675814970", "12788726 201 17975427024263198773", "12930653 34 18412265068611090781", "13140716 1 18336266725930635563", "13149001 5 18122077411623108055", "13583140 156 17988923409398880776", "14178342 30 18335146414002994437", "14251751 93 18339079405512552970", "14713325 29 18262801890696056819", "15439362 3 18193271893011908856", "16752209 62 18266169720049027328", "17492 54 17830196617864237086", "17980427 23 17911207586711466470", "20554085 129 17986931034199802936", "20642791 35 18195531385443862878", "20691752 17 17604150333039071487", "20905425 154 18341628047707146318", "21279426 13 18342752793222107550", "22182313 1 18267887067281258839", "22393880 68 18271815596367361156", "23419403 2 17684692802573881225", "23558518 356 18261398874877787467", "23559900 14 18126003763087451054", "23566358 2 18342464724943271487", "283562 15 18266737081461479851", "3027735 51 18339359790021582467", "3298306 158 18342175570448769928", "4340502 62 18341335500621062685", "469060 322 18120112795214031697", "5265222 85 18124043579738848932", "5895379 119 16338646362847533601", "59755656 215 18339363067224008759", "6443956 14 17620756081054477392", "6669772 16 18115020797603890059", "9862522 239 18410290358638770289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52465, 10, -2 }, { 872, 10, -2 }, { 465, 10, -2 }, { 148, 10, -2 }, { 117, 10, -2 }, { 252, 10, -2 }, { -23, 10, -2 }, { -843, 10, -2 }, { 24, 10, -2 }, { -3, 10, -2 }, { 57, 10, -2 }, { -9, 10, -2 }, { -5, 10, -2 }, { 99, 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 { 1081145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 29, 54, 58, 107, 21, 115, 112, 28, 63, 20, 4, 43, 53, 31, 78, 55, 73, 81, 52, 77, 117, 96, 30, 121, 98, 82, 104, 83, 79, 75, 91, 114, 10, 56, 84, 103, 119, 47, 36, 109, 48, 18, 100, 99, 60, 39, 80, 116, 23, 2, 15, 76, 123, 87, 59, 34, 93, 85, 88, 40, 16, 105, 13, 113, 90, 38, 70, 94, 118, 25, 101, 74, 42, 110, 32, 72, 6, 122, 71, 19, 44, 3, 33, 26, 57, 86, 106, 9, 8, 17, 69, 95, 46, 64, 120, 68, 62, 97, 67, 14, 12, 37, 89, 92, 49, 11, 45, 65, 111, 108, 24, 51, 5, 41, 22, 35, 61, 102, 66, 50, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "11 0.57", "14 -0.01", "15 0.12", "16 0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "27 0.19", "3 -0.57", "32 0.42", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "6 -0.91", "7 -0.48", "9 0.42" } }, { 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 { 8, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 10 12 13 hydrophobe", "6 14 17 18 21 22 23 rings", "6 15 19 20 24 25 27 rings" } } }, count { heavy-atom 27, 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 1 } } }