PC-Compounds ::= { { id { id cid 52782166 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 20, 20, 20, 22, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 25, 12, 19, 14, 19, 18, 11, 18, 33, 7, 8, 17, 21, 9, 21, 11, 13, 15, 28, 29, 13, 14, 30, 16, 16, 31, 32, 18, 34, 35, 36, 37, 21, 23, 24, 23, 25, 27, 38, 26, 39, 26, 40, 41, 42, 43 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 52399, 10, -4 }, { -13879, 10, -4 }, { -21293, 10, -4 }, { -29657, 10, -4 }, { -2558, 10, -3 }, { 2053, 10, -4 }, { 6188, 10, -4 }, { 10202, 10, -4 }, { 20472, 10, -4 }, { -32644, 10, -4 }, { -36499, 10, -4 }, { -21428, 10, -4 }, { -24754, 10, -4 }, { -25662, 10, -4 }, { -3697, 10, -3 }, { -33457, 10, -4 }, { -10983, 10, -4 }, { -23033, 10, -4 }, { -13833, 10, -4 }, { 2667, 10, -3 }, { 17772, 10, -4 }, { 32076, 10, -4 }, { 23409, 10, -4 }, { 38599, 10, -4 }, { 44005, 10, -4 }, { 47267, 10, -4 }, { 28562, 10, -4 }, { -39718, 10, -4 }, { -44985, 10, -4 }, { -21327, 10, -4 }, { -43091, 10, -4 }, { -36768, 10, -4 }, { -19374, 10, -4 }, { -11895, 10, -4 }, { -9847, 10, -4 }, { -3454, 10, -4 }, { -18154, 10, -4 }, { 14161, 10, -4 }, { 41416, 10, -4 }, { 56556, 10, -4 }, { 17855, 10, -4 }, { 30957, 10, -4 }, { 34104, 10, -4 } }, y { { 24383, 10, -4 }, { 33629, 10, -4 }, { 37477, 10, -4 }, { -30728, 10, -4 }, { -1955, 10, -3 }, { -31799, 10, -4 }, { -1963, 10, -3 }, { -38472, 10, -4 }, { -30276, 10, -4 }, { 2422, 10, -4 }, { -1019, 10, -3 }, { 23364, 10, -4 }, { 11873, 10, -4 }, { 25563, 10, -4 }, { 4669, 10, -4 }, { 16392, 10, -4 }, { -37644, 10, -4 }, { -29142, 10, -4 }, { 42532, 10, -4 }, { -7897, 10, -4 }, { -19118, 10, -4 }, { 14188, 10, -4 }, { 327, 10, -3 }, { -8145, 10, -4 }, { 13939, 10, -4 }, { 2771, 10, -4 }, { 26118, 10, -4 }, { -7974, 10, -4 }, { -15012, 10, -4 }, { 10282, 10, -4 }, { -2715, 10, -4 }, { 1816, 10, -3 }, { -18851, 10, -4 }, { -47489, 10, -4 }, { -38905, 10, -4 }, { 44176, 10, -4 }, { 52131, 10, -4 }, { 3666, 10, -4 }, { -16702, 10, -4 }, { 2585, 10, -4 }, { 2643, 10, -3 }, { 35369, 10, -4 }, { 25938, 10, -4 } }, z { { 86, 10, -4 }, { 8762, 10, -4 }, { -13843, 10, -4 }, { -791, 10, -3 }, { 12046, 10, -4 }, { 1093, 10, -4 }, { 4897, 10, -4 }, { -7196, 10, -4 }, { -9082, 10, -4 }, { 4252, 10, -4 }, { 11237, 10, -4 }, { 3979, 10, -4 }, { 10854, 10, -4 }, { -8928, 10, -4 }, { -8937, 10, -4 }, { -15673, 10, -4 }, { 5857, 10, -4 }, { 2312, 10, -4 }, { -2585, 10, -4 }, { -1245, 10, -4 }, { -1729, 10, -4 }, { 6922, 10, -4 }, { 645, 10, -3 }, { -8471, 10, -4 }, { -303, 10, -4 }, { -8, 10, -1 }, { 15154, 10, -4 }, { 21479, 10, -4 }, { 6243, 10, -4 }, { 21023, 10, -4 }, { -14058, 10, -4 }, { -25843, 10, -4 }, { 20059, 10, -4 }, { 1161, 10, -4 }, { 16671, 10, -4 }, { -5704, 10, -4 }, { 468, 10, -4 }, { 12167, 10, -4 }, { -14556, 10, -4 }, { -13623, 10, -4 }, { 17446, 10, -4 }, { 9802, 10, -4 }, { 24591, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0325645600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540084, 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 { 45827, 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 { "100830 39 18336547209840876732", "10439779 11 17614543861769199930", "10498660 4 18409724101317898955", "10670039 82 18119546559568281494", "10675989 125 16101914766309551236", "11059048 146 18124045528736272108", "11370993 70 18263918852269651501", "11595378 159 17968929928840487378", "13122387 1 17833552293081849113", "13402501 40 18340211893967812803", "13422730 73 17177396734869215149", "13561361 72 17908411808390049864", "13773456 30 18119230788587498732", "14081887 123 18409445907696195972", "14363568 33 17038124259573423208", "14466204 15 17975408019439745754", "14468879 13 17969225538723425945", "151778 21 17762351214370743513", "15721738 15 17831269754288519341", "19930381 70 17977664213183796393", "20398071 114 18265053535368783708", "20567600 299 17186425846941234051", "20764821 26 18339080496418460888", "21095088 737 18410847738294175599", "21860390 5 16827832194401080751", "22113638 7 17763461016697813095", "22749437 52 18191022305147890535", "23536364 44 17767997258620043750", "238 59 18124297321288517007", "25019877 29 17057550285312149647", "469060 322 18119828034181690387", "50150288 127 16629149596731420649", "9543594 6 16683162375338807784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50586, 10, -2 }, { 886, 10, -2 }, { 605, 10, -2 }, { 126, 10, -2 }, { 705, 10, -2 }, { 96, 10, -2 }, { 3, 10, -2 }, { -403, 10, -2 }, { 105, 10, -2 }, { -26, 10, -1 }, { 38, 10, -2 }, { -53, 10, -2 }, { -45, 10, -2 }, { 192, 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 { 1108299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2756, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 4, 165, 185, 179, 88, 223, 104, 175, 45, 65, 107, 69, 111, 99, 121, 149, 190, 205, 191, 21, 73, 44, 164, 117, 221, 22, 186, 82, 174, 25, 36, 200, 144, 142, 2, 151, 68, 27, 182, 136, 217, 67, 160, 195, 46, 94, 166, 77, 218, 112, 154, 19, 210, 28, 204, 17, 87, 157, 39, 33, 13, 53, 203, 98, 91, 23, 171, 103, 168, 29, 30, 89, 96, 63, 127, 3, 187, 113, 15, 32, 86, 26, 173, 70, 11, 5, 66, 192, 194, 7, 156, 24, 130, 197, 35, 148, 34, 170, 18, 51, 14, 199, 215, 153, 40, 8, 62, 122, 49, 180, 16, 10, 85, 132, 84, 133, 201, 162, 145, 74, 224, 219, 147, 20, 54, 128, 152, 211, 176, 134, 93, 126, 123, 119, 124, 138, 72, 31, 78, 146, 202, 97, 57, 214, 42, 47, 110, 108, 188, 206, 100, 131, 58, 189, 105, 79, 101, 207, 83, 209, 129, 6, 106, 172, 116, 9, 115, 198, 158, 92, 38, 55, 118, 212, 12, 64, 52, 208, 143, 60, 135, 177, 59, 75, 161, 56, 184, 140, 71, 50, 125, 183, 90, 155, 76, 139, 163, 114, 150, 220, 95, 216, 43, 41, 80, 167, 120, 81, 102, 193, 48, 141, 137, 61, 181, 109, 169, 222, 196, 178, 213, 159 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 -0.14", "11 0.44", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.32", "18 0.57", "19 0.56", "2 -0.36", "20 0.05", "21 0.46", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.19", "26 -0.15", "27 0.14", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.73", "6 0.58", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 66, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 7 9 21 cation", "5 2 3 12 14 19 rings", "5 6 7 8 9 21 rings", "6 10 12 13 14 15 16 rings", "6 20 22 23 24 25 26 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }