PC-Compounds ::= { { id { id cid 16758971 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 16, 13, 16, 15, 17, 19, 17, 7, 17, 25, 8, 9, 20, 10, 11, 15, 21, 22, 12, 23, 14, 24, 13, 14, 26, 18, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 9, below 20, 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 }, conformers { { x { { 35202, 10, -4 }, { 45237, 10, -4 }, { -36113, 10, -4 }, { -26398, 10, -4 }, { -20476, 10, -4 }, { -16498, 10, -4 }, { -10214, 10, -4 }, { 4544, 10, -4 }, { -13955, 10, -4 }, { 12415, 10, -4 }, { 10401, 10, -4 }, { 2601, 10, -3 }, { 31742, 10, -4 }, { 24195, 10, -4 }, { -28273, 10, -4 }, { 4736, 10, -3 }, { -21046, 10, -4 }, { -32536, 10, -4 }, { -31596, 10, -4 }, { -14482, 10, -4 }, { -7505, 10, -4 }, { -12508, 10, -4 }, { 8115, 10, -4 }, { 4272, 10, -4 }, { -17118, 10, -4 }, { 28749, 10, -4 }, { 52031, 10, -4 }, { 54197, 10, -4 }, { -26033, 10, -4 }, { -32003, 10, -4 }, { -42834, 10, -4 }, { -35522, 10, -4 }, { -23632, 10, -4 }, { -39749, 10, -4 } }, y { { 2334, 10, -4 }, { -2269, 10, -4 }, { 16369, 10, -4 }, { -2494, 10, -3 }, { -20645, 10, -4 }, { -5464, 10, -4 }, { 4963, 10, -4 }, { 2978, 10, -4 }, { 18844, 10, -4 }, { 3798, 10, -4 }, { 294, 10, -4 }, { 1892, 10, -4 }, { -736, 10, -4 }, { -16, 10, -2 }, { 23145, 10, -4 }, { -317, 10, -4 }, { -17297, 10, -4 }, { 36323, 10, -4 }, { -37673, 10, -4 }, { 4199, 10, -4 }, { 26507, 10, -4 }, { 1914, 10, -3 }, { 5821, 10, -4 }, { -352, 10, -4 }, { -4191, 10, -4 }, { -367, 10, -3 }, { -9333, 10, -4 }, { 8137, 10, -4 }, { 44285, 10, -4 }, { 35772, 10, -4 }, { 38537, 10, -4 }, { -42675, 10, -4 }, { -4384, 10, -3 }, { -36351, 10, -4 } }, z { { 16415, 10, -4 }, { -5006, 10, -4 }, { -663, 10, -3 }, { 9904, 10, -4 }, { -11867, 10, -4 }, { 5198, 10, -4 }, { -2774, 10, -4 }, { -3734, 10, -4 }, { 2878, 10, -4 }, { 7777, 10, -4 }, { -16231, 10, -4 }, { 6388, 10, -4 }, { -5844, 10, -4 }, { -17362, 10, -4 }, { -5, 10, -4 }, { 9124, 10, -4 }, { -8, 10, -3 }, { 5933, 10, -4 }, { 5916, 10, -4 }, { -12863, 10, -4 }, { -1611, 10, -4 }, { 13747, 10, -4 }, { 17527, 10, -4 }, { -25188, 10, -4 }, { 15258, 10, -4 }, { -26979, 10, -4 }, { 13249, 10, -4 }, { 10511, 10, -4 }, { 2229, 10, -4 }, { 16833, 10, -4 }, { 2993, 10, -4 }, { 14809, 10, -4 }, { 1643, 10, -4 }, { -126, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00FFB8BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 383929, 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 { 35678, 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 { "121448 382 18339066087563169789", "12363563 72 18121782995778260571", "12500047 106 18340486651837296244", "12532896 13 18196936574268164413", "12553582 1 18052267485424276495", "12714826 92 18200609088674803782", "12788726 201 18116454698184422651", "12824470 246 17677322952079195299", "13052359 8 18334292055382932947", "13140716 1 18267026244487594697", "13583140 156 17988632004984874018", "13955234 65 17257665417878248017", "14178000 22 18191300477569498965", "14178342 30 18335137570802488282", "14289901 80 18410853304798403960", "15375358 24 17846208913400703636", "15842332 3 17677065615198132876", "15852999 172 18127698131937810637", "15885798 251 18193848265286594171", "18186145 218 17842281363187467093", "18219364 16 16773788230057150712", "212916 134 18195236720295915625", "21452121 199 17903638823659106471", "22112679 90 17749400268801963276", "22224240 67 18270127799792859049", "23402539 116 18270385132246442389", "23419403 2 14761775482619482863", "23493267 7 18272650096039638808", "23503958 8 18334570257331262130", "23557571 272 18272377468500606292", "23559900 14 18270686351498730670", "23598288 3 18338524135076779999", "3071541 236 18336546032354731645", "3086196 2 18336260244909102466", "3091708 16 9057290239155438377", "59755656 520 18266456499579653405", "6049 1 17774739622560665620", "633830 44 17698720307660782221", "7615 1 17822018652556624940", "77492 1 17530971288954407884", "81228 2 18411704313776354361", "84936 182 17407964288727730153", "88987 49 18337402564607910236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35668, 10, -2 }, { 79, 10, -1 }, { 344, 10, -2 }, { 134, 10, -2 }, { 584, 10, -2 }, { 123, 10, -2 }, { 26, 10, -2 }, { -63, 10, -2 }, { -15, 10, -1 }, { -805, 10, -2 }, { -92, 10, -2 }, { 99, 10, -2 }, { 18, 10, -2 }, { 44, 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 { 75045, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2012, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 40, 46, 142, 171, 27, 111, 56, 52, 191, 103, 30, 176, 105, 48, 106, 20, 61, 153, 109, 127, 50, 42, 132, 165, 144, 118, 145, 123, 83, 138, 100, 4, 119, 88, 68, 169, 152, 22, 82, 163, 98, 140, 188, 21, 85, 161, 47, 102, 133, 33, 31, 166, 108, 96, 168, 35, 159, 143, 91, 57, 147, 122, 32, 186, 8, 15, 53, 25, 178, 7, 81, 11, 16, 136, 184, 28, 148, 72, 69, 92, 160, 120, 107, 173, 164, 135, 172, 17, 99, 71, 157, 90, 141, 115, 175, 126, 156, 95, 58, 114, 170, 182, 37, 134, 78, 125, 13, 117, 18, 146, 101, 137, 70, 67, 121, 180, 74, 94, 150, 177, 84, 60, 51, 38, 131, 104, 149, 154, 179, 6, 167, 44, 158, 181, 139, 162, 43, 151, 29, 192, 97, 63, 79, 87, 93, 19, 26, 110, 36, 124, 49, 39, 73, 54, 41, 34, 2, 55, 183, 112, 187, 155, 190, 86, 80, 59, 24, 185, 62, 189, 77, 128, 45, 9, 23, 75, 113, 64, 5, 3, 10, 76, 14, 174, 66, 65, 130, 116, 12, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 0.08", "14 -0.15", "15 0.45", "16 0.56", "17 0.78", "18 0.06", "19 0.28", "2 -0.36", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "3 -0.57", "4 -0.43", "5 -0.57", "6 -0.73", "7 0.44", "8 -0.14", "9 0.06" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "5 1 2 12 13 16 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 19, 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 6 } } }