PC-Compounds ::= { { id { id cid 40406442 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 12, 20, 7, 8, 11, 9, 10, 12, 17, 20, 40, 14, 25, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 14, 35, 36, 13, 15, 16, 18, 17, 19, 20, 37, 21, 23, 38, 22, 39, 24, 41, 24, 42, 26, 43, 44, 26, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 14728, 10, -4 }, { 47016, 10, -4 }, { -23838, 10, -4 }, { 1296, 10, -4 }, { 49155, 10, -4 }, { -54288, 10, -4 }, { -21468, 10, -4 }, { -11336, 10, -4 }, { -1111, 10, -3 }, { -565, 10, -4 }, { -34109, 10, -4 }, { 13487, 10, -4 }, { 25824, 10, -4 }, { -47982, 10, -4 }, { 32764, 10, -4 }, { 30572, 10, -4 }, { 44428, 10, -4 }, { -53517, 10, -4 }, { 2836, 10, -3 }, { 4292, 10, -3 }, { 51514, 10, -4 }, { 35428, 10, -4 }, { -66351, 10, -4 }, { 4698, 10, -3 }, { -66747, 10, -4 }, { -73161, 10, -4 }, { -30687, 10, -4 }, { -17989, 10, -4 }, { -7639, 10, -4 }, { -13054, 10, -4 }, { -9133, 10, -4 }, { -14933, 10, -4 }, { -3481, 10, -4 }, { 8761, 10, -4 }, { -33614, 10, -4 }, { -32599, 10, -4 }, { 25661, 10, -4 }, { -48126, 10, -4 }, { 19374, 10, -4 }, { 57621, 10, -4 }, { 60536, 10, -4 }, { 31879, 10, -4 }, { -71039, 10, -4 }, { 52434, 10, -4 }, { -71626, 10, -4 }, { -83173, 10, -4 } }, y { { -8823, 10, -4 }, { -30774, 10, -4 }, { 652, 10, -4 }, { -7187, 10, -4 }, { -7884, 10, -4 }, { 10862, 10, -4 }, { 214, 10, -3 }, { 2724, 10, -4 }, { -8005, 10, -4 }, { -7247, 10, -4 }, { 10035, 10, -4 }, { -7704, 10, -4 }, { -6936, 10, -4 }, { 5076, 10, -4 }, { 5542, 10, -4 }, { -18783, 10, -4 }, { 4685, 10, -4 }, { -4932, 10, -4 }, { 1824, 10, -3 }, { -19766, 10, -4 }, { 16152, 10, -4 }, { 2972, 10, -3 }, { -9278, 10, -4 }, { 28681, 10, -4 }, { 6378, 10, -4 }, { -3566, 10, -4 }, { 42, 10, -3 }, { 12289, 10, -4 }, { 12959, 10, -4 }, { 1376, 10, -4 }, { -6468, 10, -4 }, { -18226, 10, -4 }, { -17452, 10, -4 }, { -5002, 10, -4 }, { 11364, 10, -4 }, { 20059, 10, -4 }, { -28152, 10, -4 }, { -9326, 10, -4 }, { 19396, 10, -4 }, { -8173, 10, -4 }, { 1542, 10, -3 }, { 39495, 10, -4 }, { -17102, 10, -4 }, { 37624, 10, -4 }, { 11151, 10, -4 }, { -6799, 10, -4 } }, z { { 26302, 10, -4 }, { -9981, 10, -4 }, { -4118, 10, -4 }, { 7377, 10, -4 }, { -9469, 10, -4 }, { 4936, 10, -4 }, { 10303, 10, -4 }, { -11545, 10, -4 }, { 15098, 10, -4 }, { -7189, 10, -4 }, { -8629, 10, -4 }, { 14094, 10, -4 }, { 6011, 10, -4 }, { -5528, 10, -4 }, { 2467, 10, -4 }, { 1883, 10, -4 }, { -5302, 10, -4 }, { -13351, 10, -4 }, { 6422, 10, -4 }, { -6351, 10, -4 }, { -9029, 10, -4 }, { 2708, 10, -4 }, { -10235, 10, -4 }, { -5001, 10, -4 }, { 7666, 10, -4 }, { 459, 10, -4 }, { 15971, 10, -4 }, { 12653, 10, -4 }, { -10055, 10, -4 }, { -22292, 10, -4 }, { 25758, 10, -4 }, { 13949, 10, -4 }, { -9964, 10, -4 }, { -12418, 10, -4 }, { -19527, 10, -4 }, { -4398, 10, -4 }, { 4342, 10, -4 }, { -21676, 10, -4 }, { 12436, 10, -4 }, { -15082, 10, -4 }, { -15044, 10, -4 }, { 5854, 10, -4 }, { -16128, 10, -4 }, { -7861, 10, -4 }, { 161, 10, -2 }, { 307, 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 "02688DAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717949, 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 { 45697, 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 { "10 15 15647053810626205181", "10165383 225 17458349645989423190", "10299344 5 17989207054088027903", "10595046 47 18272651272913535661", "10638233 991 18343302587374540385", "10670039 82 16371290996198635670", "10693767 8 17988095370702673742", "11181472 205 18193832645276463605", "11796584 16 16056594395602322180", "12166972 35 17846780659568252266", "12236239 1 18201721747862273501", "12403259 415 17821723902068136853", "12596602 18 18408324389600384009", "12730499 353 18186804686034176882", "13533116 47 18413672408966269716", "1361 2 18409447024519633535", "13782708 43 17604708841928042523", "13955234 65 18114173086813267666", "14170010 4 18411978053891297058", "14528608 73 18259697900572253367", "14681490 219 18411136939601313249", "14856354 85 17418096555593384741", "15183329 4 17132121247208966761", "15799311 1 17846787329848096919", "173720 79 14201392802965103393", "17844677 252 18340208488560166605", "17899979 129 18269561714081047564", "18335252 98 18338239383589024955", "21130935 74 9799689307961767453", "21315763 191 17703784804563230415", "221357 26 18336830801624378852", "23081809 10 17703784826227607325", "23424782 7 18187932841447904227", "23522609 53 17702969009996091345", "23559900 14 17676499332165765446", "2747138 104 17458639912901761121", "3004659 81 17203612575335634150", "34797466 226 18407759248817918295", "394071 54 17822295733650527237", "44317340 157 18411133619849458877", "46194498 28 18411418371885885454", "5312625 73 18333729130782707509", "53794403 172 17387423543036151500", "57527295 17 17753903705764265402", "70251023 43 18266741290423999794", "9658208 31 17240774994449603010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50341, 10, -2 }, { 1739, 10, -2 }, { 244, 10, -2 }, { 147, 10, -2 }, { 2655, 10, -2 }, { 44, 10, -2 }, { -54, 10, -2 }, { 211, 10, -2 }, { 453, 10, -2 }, { -564, 10, -2 }, { 34, 10, -2 }, { 12, 10, -2 }, { -41, 10, -2 }, { -7, 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 { 1094584, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2715, 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, 113, 110, 50, 116, 74, 135, 134, 81, 127, 83, 138, 70, 124, 22, 112, 144, 104, 51, 94, 101, 115, 102, 46, 130, 106, 66, 136, 7, 95, 109, 62, 31, 19, 114, 42, 126, 45, 78, 20, 111, 129, 88, 105, 125, 76, 145, 61, 141, 91, 75, 96, 17, 100, 85, 40, 118, 122, 137, 35, 123, 120, 84, 52, 39, 11, 25, 55, 143, 107, 34, 72, 133, 32, 44, 65, 90, 67, 82, 140, 41, 47, 89, 117, 73, 108, 13, 132, 10, 5, 9, 103, 128, 92, 53, 60, 80, 4, 49, 98, 131, 99, 71, 16, 6, 30, 87, 69, 18, 23, 77, 26, 27, 24, 15, 139, 14, 43, 37, 68, 21, 2, 97, 64, 93, 8, 28, 142, 56, 121, 119, 59, 29, 54, 12, 3, 79, 57, 63, 58, 36, 38, 86, 33, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.3", "11 0.41", "12 0.62", "13 -0.01", "14 0.17", "15 0.03", "16 -0.14", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.62", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "3 -0.81", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.55", "6 -0.62", "7 0.27", "8 0.27", "9 0.3" } }, { 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 { 52, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "1 6 acceptor", "6 15 17 19 21 22 24 rings", "6 3 4 7 8 9 10 rings", "6 5 13 15 16 17 20 rings", "6 6 14 18 23 25 26 rings" } } }, count { heavy-atom 26, 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 } } }