PC-Compounds ::= { { id { id cid 69115896 }, 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 }, element { cl, f, o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29 }, aid2 { 28, 30, 10, 16, 18, 23, 12, 14, 41, 21, 24, 22, 25, 47, 22, 24, 10, 12, 13, 31, 11, 32, 14, 33, 34, 35, 36, 15, 37, 38, 39, 40, 42, 43, 44, 17, 18, 19, 45, 20, 21, 22, 21, 46, 49, 50, 51, 48, 26, 27, 28, 52, 29, 53, 30, 30, 54 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 32, 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, 53, 54 }, conformers { { x { { 57866, 10, -4 }, { 68942, 10, -4 }, { -29073, 10, -4 }, { -39347, 10, -4 }, { -36754, 10, -4 }, { 4744, 10, -4 }, { 21401, 10, -4 }, { 23988, 10, -4 }, { -41401, 10, -4 }, { -27983, 10, -4 }, { -23651, 10, -4 }, { -40729, 10, -4 }, { -45424, 10, -4 }, { -23652, 10, -4 }, { -58799, 10, -4 }, { -20734, 10, -4 }, { -695, 10, -3 }, { -25883, 10, -4 }, { 1672, 10, -4 }, { -17244, 10, -4 }, { -3409, 10, -4 }, { 1554, 10, -3 }, { -43795, 10, -4 }, { 17997, 10, -4 }, { 33463, 10, -4 }, { 39037, 10, -4 }, { 39873, 10, -4 }, { 51021, 10, -4 }, { 51854, 10, -4 }, { 5743, 10, -3 }, { -49163, 10, -4 }, { -2042, 10, -3 }, { -30351, 10, -4 }, { -13681, 10, -4 }, { -50557, 10, -4 }, { -33835, 10, -4 }, { -46416, 10, -4 }, { -37781, 10, -4 }, { -15923, 10, -4 }, { -2116, 10, -3 }, { -36414, 10, -4 }, { -58093, 10, -4 }, { -62379, 10, -4 }, { -66382, 10, -4 }, { -305, 10, -3 }, { -20782, 10, -4 }, { 17076, 10, -4 }, { 24512, 10, -4 }, { -54743, 10, -4 }, { -40788, 10, -4 }, { -40688, 10, -4 }, { 3405, 10, -3 }, { 35645, 10, -4 }, { 56845, 10, -4 } }, y { { 5851, 10, -4 }, { 22315, 10, -4 }, { 2624, 10, -4 }, { -21789, 10, -4 }, { 42467, 10, -4 }, { -38673, 10, -4 }, { -2915, 10, -4 }, { -24964, 10, -4 }, { 18345, 10, -4 }, { 14733, 10, -4 }, { 25774, 10, -4 }, { 32417, 10, -4 }, { 8127, 10, -4 }, { 39428, 10, -4 }, { 1163, 10, -3 }, { -7604, 10, -4 }, { -5795, 10, -4 }, { -19792, 10, -4 }, { -1625, 10, -3 }, { -3014, 10, -3 }, { -28605, 10, -4 }, { -15095, 10, -4 }, { -34576, 10, -4 }, { -36306, 10, -4 }, { 3458, 10, -4 }, { 171, 10, -3 }, { 11546, 10, -4 }, { 8051, 10, -4 }, { 17888, 10, -4 }, { 1614, 10, -3 }, { 18238, 10, -4 }, { 13897, 10, -4 }, { 25909, 10, -4 }, { 2364, 10, -3 }, { 35465, 10, -4 }, { 32619, 10, -4 }, { -1735, 10, -4 }, { 7366, 10, -4 }, { 39832, 10, -4 }, { 47111, 10, -4 }, { 51623, 10, -4 }, { 2023, 10, -3 }, { 3218, 10, -4 }, { 13697, 10, -4 }, { 3751, 10, -4 }, { -39832, 10, -4 }, { 808, 10, -4 }, { -44454, 10, -4 }, { -34389, 10, -4 }, { -36493, 10, -4 }, { -42564, 10, -4 }, { -446, 10, -3 }, { 12992, 10, -4 }, { 24188, 10, -4 } }, z { { 26197, 10, -4 }, { 4184, 10, -4 }, { -10951, 10, -4 }, { -2391, 10, -4 }, { -672, 10, -4 }, { 382, 10, -3 }, { -8704, 10, -4 }, { -914, 10, -4 }, { 3057, 10, -4 }, { -3546, 10, -4 }, { -13184, 10, -4 }, { 9202, 10, -4 }, { 13721, 10, -4 }, { -6409, 10, -4 }, { 19918, 10, -4 }, { -7289, 10, -4 }, { -7852, 10, -4 }, { -3014, 10, -4 }, { -4113, 10, -4 }, { 687, 10, -4 }, { 221, 10, -4 }, { -4444, 10, -4 }, { 2098, 10, -4 }, { 3057, 10, -4 }, { -5395, 10, -4 }, { 7271, 10, -4 }, { -1478, 10, -3 }, { 10554, 10, -4 }, { -11497, 10, -4 }, { 117, 10, -3 }, { -4734, 10, -4 }, { 44, 10, -2 }, { -21889, 10, -4 }, { -172, 10, -2 }, { 1292, 10, -3 }, { 17738, 10, -4 }, { 9182, 10, -4 }, { 21541, 10, -4 }, { 1363, 10, -4 }, { -13808, 10, -4 }, { 3804, 10, -4 }, { 26641, 10, -4 }, { 25955, 10, -4 }, { 12298, 10, -4 }, { -11245, 10, -4 }, { 4089, 10, -4 }, { -17115, 10, -4 }, { 5971, 10, -4 }, { 1972, 10, -4 }, { 12455, 10, -4 }, { -4721, 10, -4 }, { 14709, 10, -4 }, { -24689, 10, -4 }, { -188, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041E9FF800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1029917, 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 { 61072, 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 { "10670039 82 18335991956188860004", "11059845 2 18121191257328539352", "11135609 201 18343300383422854008", "12107183 9 18189881043040121778", "12390115 104 18341905116205328862", "12422481 6 17897428516214653832", "12788726 201 18046640159301101662", "12925494 130 17688595961901478193", "12978246 48 18334577919226227692", "13140716 1 17759806239968321582", "13726171 33 18124891294276858872", "13965767 371 17969498195942237548", "14068700 675 17981886655915451847", "14178342 30 18335138687177526518", "14347329 18 18341047502153467120", "14395042 24 18262807384513330673", "14466204 15 18339912793078627376", "14950920 106 17095242518800652424", "15347590 135 17969228996299408731", "19246450 95 17538246611968160896", "19377110 9 18114463452192503746", "21401589 2 18272931617854866241", "21987483 16 18115883906480367953", "283562 15 18336823199564303175", "3459 39 18271790316664902824", "392239 28 18336834198959100197", "469060 322 18265347268598993003", "5104073 3 18407759231433068274", "5252454 2 18272931579368978729", "6004065 56 17906168809054245439", "6371009 1 18264756817817143924", "6700243 42 17407439126328940894", "7808743 9 18411419514015071184", "79837 15 18261110807268910290", "9849439 229 18267018354158697605", "9981440 41 18334850619389203706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58032, 10, -2 }, { 1401, 10, -2 }, { 546, 10, -2 }, { 15, 10, -1 }, { 1344, 10, -2 }, { 92, 10, -2 }, { -77, 10, -2 }, { -116, 10, -1 }, { -61, 10, -1 }, { -557, 10, -2 }, { 19, 10, -2 }, { 89, 10, -2 }, { -83, 10, -2 }, { -52, 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 { 1245599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3222, 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 { 2, 173, 142, 97, 59, 127, 54, 191, 42, 181, 179, 164, 92, 166, 162, 178, 116, 28, 90, 67, 74, 82, 195, 108, 158, 155, 96, 95, 206, 66, 68, 165, 213, 163, 152, 69, 180, 154, 135, 63, 200, 105, 168, 208, 141, 86, 153, 110, 106, 87, 167, 38, 62, 117, 73, 36, 196, 150, 49, 109, 48, 121, 91, 176, 80, 26, 124, 29, 51, 197, 204, 11, 211, 53, 185, 126, 172, 75, 202, 85, 194, 10, 58, 151, 139, 31, 57, 115, 4, 30, 170, 159, 216, 122, 76, 104, 41, 89, 146, 50, 99, 189, 40, 27, 111, 174, 118, 52, 77, 186, 128, 1, 148, 6, 88, 101, 83, 175, 78, 140, 46, 136, 33, 192, 65, 123, 55, 32, 149, 17, 113, 143, 71, 184, 138, 45, 43, 161, 94, 212, 205, 16, 44, 183, 15, 98, 145, 64, 39, 215, 102, 14, 35, 3, 160, 20, 156, 199, 107, 214, 169, 34, 93, 61, 9, 12, 60, 187, 24, 171, 203, 84, 210, 193, 5, 133, 18, 201, 23, 144, 21, 114, 209, 207, 56, 72, 198, 13, 81, 190, 103, 137, 37, 22, 8, 47, 188, 7, 130, 132, 100, 177, 157, 131, 25, 182, 112, 70, 125, 79, 129, 134, 19, 120, 119, 147 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.28", "12 0.27", "14 0.27", "16 0.08", "17 -0.15", "18 0.08", "2 -0.19", "20 -0.15", "21 0.31", "22 0.41", "23 0.28", "24 0.47", "25 0.1", "26 -0.15", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.36", "30 0.19", "4 -0.36", "41 0.36", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "5 -0.9", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.6", "8 -0.62" } }, { 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 { 72, 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 { "12", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 donor", "3 6 8 24 cation", "3 7 8 22 cation", "6 16 17 18 19 20 21 rings", "6 25 26 27 28 29 30 rings", "6 5 9 10 11 12 14 rings", "6 6 8 19 21 22 24 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }