PC-Compounds ::= { { id { id cid 69380343 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 29, 23, 30, 8, 11, 37, 8, 10, 10, 12, 7, 10, 31, 32, 14, 33, 34, 9, 12, 15, 13, 35, 36, 17, 16, 18, 19, 20, 21, 38, 24, 22, 39, 23, 40, 26, 41, 27, 42, 22, 43, 44, 25, 25, 45, 46, 28, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 5551, 10, -4 }, { 42903, 10, -4 }, { -10604, 10, -4 }, { -9124, 10, -4 }, { -26352, 10, -4 }, { -7319, 10, -4 }, { -3457, 10, -4 }, { -16129, 10, -4 }, { -28237, 10, -4 }, { -14736, 10, -4 }, { 1749, 10, -4 }, { -33093, 10, -4 }, { 13352, 10, -4 }, { 574, 10, -3 }, { -35371, 10, -4 }, { 1471, 10, -3 }, { -45186, 10, -4 }, { 22823, 10, -4 }, { 416, 10, -4 }, { 19566, 10, -4 }, { -47429, 10, -4 }, { -52339, 10, -4 }, { 33656, 10, -4 }, { 25542, 10, -4 }, { 35014, 10, -4 }, { 8918, 10, -4 }, { 28068, 10, -4 }, { 22744, 10, -4 }, { 7721, 10, -4 }, { 40902, 10, -4 }, { 1739, 10, -4 }, { -13603, 10, -4 }, { -12461, 10, -4 }, { 1396, 10, -4 }, { 2421, 10, -4 }, { 2214, 10, -4 }, { -13257, 10, -4 }, { -3198, 10, -3 }, { -49244, 10, -4 }, { 21315, 10, -4 }, { -10324, 10, -4 }, { 23832, 10, -4 }, { -52985, 10, -4 }, { -61747, 10, -4 }, { 27251, 10, -4 }, { 43431, 10, -4 }, { 4773, 10, -4 }, { 38833, 10, -4 }, { 29366, 10, -4 }, { -503, 10, -4 }, { 7269, 10, -4 }, { 16983, 10, -4 }, { 4162, 10, -3 }, { 31544, 10, -4 }, { 4904, 10, -3 } }, y { { 37114, 10, -4 }, { -1186, 10, -4 }, { 20544, 10, -4 }, { -2732, 10, -4 }, { -1737, 10, -3 }, { -26541, 10, -4 }, { -36936, 10, -4 }, { 7629, 10, -4 }, { 6297, 10, -4 }, { -14763, 10, -4 }, { 22723, 10, -4 }, { -6798, 10, -4 }, { 20299, 10, -4 }, { -31403, 10, -4 }, { 17277, 10, -4 }, { 27618, 10, -4 }, { -853, 10, -3 }, { 10619, 10, -4 }, { -25598, 10, -4 }, { -32098, 10, -4 }, { 15255, 10, -4 }, { 2336, 10, -4 }, { 8255, 10, -4 }, { 25255, 10, -4 }, { 15574, 10, -4 }, { -20488, 10, -4 }, { -26987, 10, -4 }, { -21182, 10, -4 }, { 44117, 10, -4 }, { -8299, 10, -4 }, { -23153, 10, -4 }, { -31412, 10, -4 }, { -41023, 10, -4 }, { -45473, 10, -4 }, { 16716, 10, -4 }, { 33158, 10, -4 }, { 27665, 10, -4 }, { 27532, 10, -4 }, { -18542, 10, -4 }, { 522, 10, -3 }, { -25069, 10, -4 }, { -36587, 10, -4 }, { 23708, 10, -4 }, { 67, 10, -3 }, { 30536, 10, -4 }, { 13759, 10, -4 }, { -15978, 10, -4 }, { -27518, 10, -4 }, { -17191, 10, -4 }, { 51262, 10, -4 }, { 37393, 10, -4 }, { 49958, 10, -4 }, { -1633, 10, -4 }, { -13974, 10, -4 }, { -15572, 10, -4 } }, z { { -6222, 10, -4 }, { 7094, 10, -4 }, { 11432, 10, -4 }, { 14541, 10, -4 }, { 6198, 10, -4 }, { 17886, 10, -4 }, { 7177, 10, -4 }, { 9558, 10, -4 }, { 2821, 10, -4 }, { 12532, 10, -4 }, { 18226, 10, -4 }, { 1344, 10, -4 }, { 8975, 10, -4 }, { -3435, 10, -4 }, { -2295, 10, -4 }, { -2822, 10, -4 }, { -5345, 10, -4 }, { 12306, 10, -4 }, { -14947, 10, -4 }, { -173, 10, -3 }, { -8937, 10, -4 }, { -10462, 10, -4 }, { 3842, 10, -4 }, { -11288, 10, -4 }, { -7956, 10, -4 }, { -24754, 10, -4 }, { -11534, 10, -4 }, { -23048, 10, -4 }, { -18457, 10, -4 }, { 19301, 10, -4 }, { 23079, 10, -4 }, { 25441, 10, -4 }, { 2406, 10, -4 }, { 12081, 10, -4 }, { 27381, 10, -4 }, { 21588, 10, -4 }, { 4728, 10, -4 }, { -1233, 10, -4 }, { -6672, 10, -4 }, { 21593, 10, -4 }, { -16486, 10, -4 }, { 7199, 10, -4 }, { -12881, 10, -4 }, { -15629, 10, -4 }, { -20604, 10, -4 }, { -14585, 10, -4 }, { -33722, 10, -4 }, { -10202, 10, -4 }, { -30675, 10, -4 }, { -19572, 10, -4 }, { -27092, 10, -4 }, { -18183, 10, -4 }, { 27962, 10, -4 }, { 19249, 10, -4 }, { 20172, 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 "0422A8F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1097526, 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 { 45844, 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 { "10675989 125 18411982429852120377", "11828532 37 17530681027160464005", "12156800 1 14292941770483782682", "12422481 6 17841119231205443850", "13122387 1 18270413800878517766", "133893 2 18056788509728133187", "14114207 22 17678433313427416466", "17921350 177 18192161609979999524", "20691752 17 18047769108481678666", "20764821 26 17901673665673453972", "20905425 154 18052246311282375754", "21860390 5 18409162195136820854", "22113638 7 18338788018041460552", "22907989 373 17546171161283002639", "238 59 18201448007425428406", "26353 1 17981044107521355719", "27425 322 16660924508217229845", "3298306 158 18270678783275835359", "3380486 77 18114739322579635624", "3493558 16 17540508633150441903", "35225 105 17411914159495413229", "354706 35 17693645331316908253", "3797600 57 9439138571387725672", "4066623 53 17684908238492657925", "463206 1 18060129973031208887" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5907, 10, -1 }, { 764, 10, -2 }, { 534, 10, -2 }, { 207, 10, -2 }, { 635, 10, -2 }, { 76, 10, -2 }, { 39, 10, -2 }, { 118, 10, -2 }, { 109, 10, -2 }, { -285, 10, -2 }, { 173, 10, -2 }, { -111, 10, -2 }, { -45, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1288404, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 99, 112, 137, 26, 215, 123, 200, 98, 73, 56, 196, 49, 33, 79, 75, 220, 52, 166, 14, 103, 58, 157, 70, 80, 160, 87, 214, 94, 159, 35, 226, 184, 42, 182, 171, 142, 176, 225, 195, 170, 125, 18, 36, 145, 46, 148, 194, 158, 62, 71, 163, 37, 19, 208, 179, 222, 11, 20, 162, 51, 29, 134, 172, 111, 180, 144, 165, 95, 40, 106, 223, 161, 68, 229, 104, 205, 211, 84, 210, 38, 206, 102, 147, 135, 177, 105, 131, 139, 219, 127, 83, 7, 82, 86, 67, 213, 228, 23, 53, 65, 44, 156, 39, 187, 110, 101, 140, 90, 164, 146, 217, 69, 186, 124, 150, 2, 81, 54, 143, 202, 192, 221, 10, 5, 188, 41, 189, 43, 30, 178, 64, 107, 190, 183, 151, 199, 175, 121, 13, 167, 209, 207, 201, 63, 130, 133, 97, 136, 93, 154, 153, 230, 115, 12, 204, 193, 149, 108, 218, 132, 28, 15, 50, 48, 45, 224, 55, 3, 173, 92, 72, 25, 155, 203, 66, 216, 185, 169, 74, 61, 22, 76, 100, 113, 109, 88, 198, 27, 91, 122, 181, 152, 77, 85, 78, 16, 126, 120, 197, 117, 116, 57, 47, 129, 168, 24, 191, 17, 212, 227, 9, 89, 118, 32, 128, 138, 4, 119, 21, 174, 31, 8, 34, 96, 141, 60, 6, 114 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.48", "11 0.51", "12 0.31", "13 -0.14", "14 -0.14", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.87", "30 0.28", "37 0.4", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "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 -0.62", "6 0.14", "7 0.14", "8 0.41" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "3 3 4 8 cation", "3 4 5 10 cation", "6 13 16 18 23 24 25 rings", "6 14 19 20 26 27 28 rings", "6 4 5 8 9 10 12 rings", "6 9 12 15 17 21 22 rings" } } }, count { heavy-atom 30, 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 9 } } }