PC-Compounds ::= { { id { id cid 70511345 }, 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, 56 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 15, 12, 36, 14, 37, 16, 39, 27, 28, 27, 13, 17, 18, 18, 19, 17, 24, 20, 21, 44, 20, 24, 13, 14, 30, 31, 15, 32, 16, 33, 34, 35, 19, 38, 20, 22, 40, 41, 23, 42, 43, 25, 45, 46, 49, 26, 47, 48, 27, 50, 51, 29, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 7, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 15, below 32, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 33, parity clockwise, 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, 55, 56 }, conformers { { x { { 57887, 10, -4 }, { 65315, 10, -4 }, { 5676, 10, -3 }, { 7567, 10, -3 }, { -96069, 10, -4 }, { -82455, 10, -4 }, { 3584, 10, -3 }, { 16971, 10, -4 }, { 26629, 10, -4 }, { -10097, 10, -4 }, { 2228, 10, -4 }, { 56788, 10, -4 }, { 50673, 10, -4 }, { 64979, 10, -4 }, { 69004, 10, -4 }, { 7223, 10, -3 }, { 25654, 10, -4 }, { 30125, 10, -4 }, { 1404, 10, -3 }, { 1999, 10, -4 }, { -2295, 10, -3 }, { -34053, 10, -4 }, { -4787, 10, -3 }, { 14349, 10, -4 }, { -58981, 10, -4 }, { -72938, 10, -4 }, { -84048, 10, -4 }, { -10763, 10, -3 }, { -12005, 10, -3 }, { 49232, 10, -4 }, { 51626, 10, -4 }, { 73743, 10, -4 }, { 77428, 10, -4 }, { 6355, 10, -3 }, { 80623, 10, -4 }, { 59752, 10, -4 }, { 5406, 10, -3 }, { 35969, 10, -4 }, { 77717, 10, -4 }, { -2407, 10, -3 }, { -237, 10, -2 }, { -33274, 10, -4 }, { -32799, 10, -4 }, { -976, 10, -3 }, { -48594, 10, -4 }, { -49236, 10, -4 }, { -57686, 10, -4 }, { -58095, 10, -4 }, { 14154, 10, -4 }, { -74341, 10, -4 }, { -73916, 10, -4 }, { -107543, 10, -4 }, { -107516, 10, -4 }, { -12019, 10, -3 }, { -120217, 10, -4 }, { -129098, 10, -4 } }, y { { 583, 10, -3 }, { -17772, 10, -4 }, { 16503, 10, -4 }, { 25989, 10, -4 }, { 1627, 10, -4 }, { 20096, 10, -4 }, { -1782, 10, -4 }, { 10042, 10, -4 }, { -24205, 10, -4 }, { -3551, 10, -4 }, { -23801, 10, -4 }, { -6343, 10, -4 }, { -4747, 10, -4 }, { 6276, 10, -4 }, { 9724, 10, -4 }, { 24341, 10, -4 }, { -10862, 10, -4 }, { 10629, 10, -4 }, { -3331, 10, -4 }, { -10291, 10, -4 }, { -10103, 10, -4 }, { 283, 10, -4 }, { -6275, 10, -4 }, { -2983, 10, -3 }, { 4148, 10, -4 }, { -2066, 10, -4 }, { 8067, 10, -4 }, { 9993, 10, -4 }, { 1408, 10, -4 }, { -7727, 10, -4 }, { -13785, 10, -4 }, { 4997, 10, -4 }, { 3451, 10, -4 }, { 30727, 10, -4 }, { 27635, 10, -4 }, { -25569, 10, -4 }, { 13618, 10, -4 }, { 19708, 10, -4 }, { 35403, 10, -4 }, { -15647, 10, -4 }, { -17266, 10, -4 }, { 7516, 10, -4 }, { 5953, 10, -4 }, { 6563, 10, -4 }, { -13644, 10, -4 }, { -11679, 10, -4 }, { 9448, 10, -4 }, { 11701, 10, -4 }, { -40647, 10, -4 }, { -708, 10, -3 }, { -948, 10, -3 }, { 17416, 10, -4 }, { 15129, 10, -4 }, { -6185, 10, -4 }, { -3935, 10, -4 }, { 7499, 10, -4 } }, z { { 9254, 10, -4 }, { -11555, 10, -4 }, { -18733, 10, -4 }, { 17215, 10, -4 }, { -759, 10, -4 }, { -312, 10, -3 }, { 2244, 10, -4 }, { 1175, 10, -4 }, { 3774, 10, -4 }, { 1856, 10, -4 }, { 3474, 10, -4 }, { -11352, 10, -4 }, { 2625, 10, -4 }, { -13246, 10, -4 }, { 1029, 10, -4 }, { 3551, 10, -4 }, { 2792, 10, -4 }, { 128, 10, -3 }, { 2116, 10, -4 }, { 2488, 10, -4 }, { 2189, 10, -4 }, { 987, 10, -4 }, { 119, 10, -3 }, { 4048, 10, -4 }, { -414, 10, -4 }, { 84, 10, -4 }, { -1571, 10, -4 }, { -1856, 10, -4 }, { -768, 10, -4 }, { -19159, 10, -4 }, { 8754, 10, -4 }, { -19676, 10, -4 }, { 4215, 10, -4 }, { 1628, 10, -4 }, { -2648, 10, -4 }, { -9871, 10, -4 }, { -27618, 10, -4 }, { 697, 10, -4 }, { 18537, 10, -4 }, { 11582, 10, -4 }, { -6079, 10, -4 }, { 9204, 10, -4 }, { -8326, 10, -4 }, { 1149, 10, -4 }, { -69, 10, -2 }, { 10634, 10, -4 }, { -9935, 10, -4 }, { 7496, 10, -4 }, { 4833, 10, -4 }, { 9729, 10, -4 }, { -7928, 10, -4 }, { 6204, 10, -4 }, { -11534, 10, -4 }, { -8656, 10, -4 }, { 8789, 10, -4 }, { -1567, 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 "0433EAF100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 51561, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86882, 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 17603586323135745147", "10411042 1 17832139425748670722", "11211813 74 18343581854120785097", "11638347 137 12396294855246006081", "12089408 11 17846779586480439003", "13685833 64 9871749091889365683", "14344974 52 18201153352333172689", "15183329 4 16487264265671062142", "155225 1 18408603681832004761", "1577012 14 18342729720616056367", "15840311 113 18408326575168973910", "1754911 235 18273492374124387325", "1818759 1 12031788085375071181", "20721686 146 18126285484233363780", "21362267 2 18341034294976895353", "21362267 313 14201665417936154109", "21792934 111 18410569588154746168", "22224240 67 17894348891150352587", "3711267 37 18342749507493732249", "4073 2 18040159513867832867", "4340502 62 15936404559868750722", "45377200 153 15841257252166147991", "5758199 1 18335138696205245811", "59682541 35 17748549247603820001", "59682541 52 17418101988352870694", "6081469 158 13326854414544728563", "67123 10 18334858313009804847", "9937071 3 8430314658866638293" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53669, 10, -2 }, { 3619, 10, -2 }, { 232, 10, -2 }, { 98, 10, -2 }, { 10618, 10, -2 }, { 52, 10, -2 }, { -17, 10, -2 }, { -2141, 10, -2 }, { -355, 10, -2 }, { -424, 10, -2 }, { 39, 10, -2 }, { -232, 10, -2 }, { -32, 10, -2 }, { 13, 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 { 1113523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3033, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 138, 114, 128, 131, 33, 52, 118, 21, 59, 92, 141, 103, 126, 62, 142, 113, 60, 70, 50, 22, 68, 137, 58, 123, 116, 107, 35, 136, 37, 146, 121, 34, 134, 45, 10, 89, 96, 19, 115, 94, 25, 100, 127, 63, 28, 48, 145, 102, 124, 75, 57, 8, 95, 30, 83, 85, 90, 12, 24, 31, 144, 51, 29, 56, 104, 17, 101, 73, 81, 69, 49, 41, 112, 129, 133, 87, 80, 9, 47, 130, 23, 6, 53, 99, 78, 61, 46, 122, 135, 15, 97, 93, 26, 132, 79, 5, 3, 91, 84, 120, 18, 86, 98, 125, 67, 43, 38, 14, 140, 109, 65, 108, 27, 143, 66, 77, 16, 36, 40, 111, 13, 39, 71, 139, 55, 4, 74, 119, 20, 88, 64, 105, 76, 44, 11, 42, 110, 7, 117, 54, 2, 106, 72, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.87", "11 -0.62", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.37", "24 0.47", "26 0.06", "27 0.66", "28 0.28", "3 -0.68", "36 0.4", "37 0.4", "38 0.15", "39 0.4", "4 -0.68", "44 0.4", "49 0.15", "5 -0.43", "6 -0.57", "7 0.05", "8 -0.57", "9 -0.57" } }, { 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 { 12, 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 { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "3 7 8 18 cation", "3 7 9 17 cation", "3 9 11 24 cation", "4 22 23 25 26 hydrophobe", "5 1 12 13 14 15 rings", "5 7 8 17 18 19 rings", "6 9 11 17 19 20 24 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }