PC-Compounds ::= { { id { id cid 55652 }, 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, 57, 58 }, element { cl, cl, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 26, 28, 7, 17, 21, 8, 15, 16, 10, 20, 21, 9, 11, 13, 9, 10, 29, 30, 31, 12, 32, 12, 33, 34, 35, 36, 14, 37, 38, 17, 39, 40, 18, 41, 42, 19, 43, 44, 45, 46, 19, 47, 48, 49, 50, 51, 52, 53, 22, 23, 54, 55, 24, 25, 26, 56, 27, 57, 28, 28, 58 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 11, bottom 9, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 8, below 32, parity counterclockwise, 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, 57, 58 }, conformers { { x { { -62197, 10, -4 }, { -77475, 10, -4 }, { 53726, 10, -4 }, { -13944, 10, -4 }, { 15352, 10, -4 }, { 1516, 10, -4 }, { 4292, 10, -3 }, { 22303, 10, -4 }, { 35306, 10, -4 }, { 13273, 10, -4 }, { 33595, 10, -4 }, { 20857, 10, -4 }, { 49611, 10, -4 }, { 63082, 10, -4 }, { 12281, 10, -4 }, { 23327, 10, -4 }, { 66229, 10, -4 }, { 8844, 10, -4 }, { 16073, 10, -4 }, { 405, 10, -3 }, { -11502, 10, -4 }, { -22785, 10, -4 }, { -36512, 10, -4 }, { -42466, 10, -4 }, { -42932, 10, -4 }, { -55163, 10, -4 }, { -55627, 10, -4 }, { -61743, 10, -4 }, { 24982, 10, -4 }, { 42317, 10, -4 }, { 33771, 10, -4 }, { 10081, 10, -4 }, { 38836, 10, -4 }, { 30964, 10, -4 }, { 14397, 10, -4 }, { 23549, 10, -4 }, { 51139, 10, -4 }, { 44057, 10, -4 }, { 62225, 10, -4 }, { 70686, 10, -4 }, { 3689, 10, -4 }, { 20392, 10, -4 }, { 33614, 10, -4 }, { 23547, 10, -4 }, { 72785, 10, -4 }, { 70917, 10, -4 }, { -1966, 10, -4 }, { 11993, 10, -4 }, { 23016, 10, -4 }, { 8772, 10, -4 }, { -1, 10, -2 }, { -1003, 10, -4 }, { 14618, 10, -4 }, { -21616, 10, -4 }, { -22012, 10, -4 }, { -37261, 10, -4 }, { -38242, 10, -4 }, { -60608, 10, -4 } }, y { { 22092, 10, -4 }, { -3398, 10, -4 }, { -6525, 10, -4 }, { -4267, 10, -4 }, { 16627, 10, -4 }, { -9081, 10, -4 }, { -8416, 10, -4 }, { 385, 10, -3 }, { 4944, 10, -4 }, { -7407, 10, -4 }, { -19271, 10, -4 }, { -20693, 10, -4 }, { -1253, 10, -3 }, { -5783, 10, -4 }, { 20786, 10, -4 }, { 27541, 10, -4 }, { -7029, 10, -4 }, { 35521, 10, -4 }, { 39952, 10, -4 }, { -12715, 10, -4 }, { -733, 10, -3 }, { -9459, 10, -4 }, { -7773, 10, -4 }, { 4744, 10, -4 }, { -18775, 10, -4 }, { 6299, 10, -4 }, { -1722, 10, -3 }, { -4684, 10, -4 }, { 1918, 10, -4 }, { 12223, 10, -4 }, { 7962, 10, -4 }, { -5082, 10, -4 }, { -28898, 10, -4 }, { -16901, 10, -4 }, { -28258, 10, -4 }, { -24698, 10, -4 }, { -23392, 10, -4 }, { -9739, 10, -4 }, { 4769, 10, -4 }, { -10384, 10, -4 }, { 15514, 10, -4 }, { 20382, 10, -4 }, { 28305, 10, -4 }, { 27207, 10, -4 }, { 951, 10, -4 }, { -16669, 10, -4 }, { 36899, 10, -4 }, { 41388, 10, -4 }, { 48185, 10, -4 }, { 43428, 10, -4 }, { -4932, 10, -4 }, { -2217, 10, -3 }, { -13909, 10, -4 }, { -238, 10, -3 }, { -1954, 10, -3 }, { 1326, 10, -3 }, { -28572, 10, -4 }, { -25885, 10, -4 } }, z { { -761, 10, -4 }, { 12066, 10, -4 }, { 14276, 10, -4 }, { 9616, 10, -4 }, { -3759, 10, -4 }, { -7136, 10, -4 }, { 4867, 10, -4 }, { -4255, 10, -4 }, { 3839, 10, -4 }, { 1117, 10, -4 }, { 10365, 10, -4 }, { 2105, 10, -4 }, { -8298, 10, -4 }, { -7437, 10, -4 }, { 9924, 10, -4 }, { -9344, 10, -4 }, { 7285, 10, -4 }, { 8323, 10, -4 }, { -436, 10, -3 }, { -21082, 10, -4 }, { -2089, 10, -4 }, { -12072, 10, -4 }, { -6035, 10, -4 }, { -6083, 10, -4 }, { -568, 10, -4 }, { -518, 10, -4 }, { 4995, 10, -4 }, { 5019, 10, -4 }, { -14691, 10, -4 }, { -315, 10, -4 }, { 14225, 10, -4 }, { 11344, 10, -4 }, { 10877, 10, -4 }, { 20764, 10, -4 }, { 6744, 10, -4 }, { -7725, 10, -4 }, { -8629, 10, -4 }, { -17285, 10, -4 }, { -10263, 10, -4 }, { -13804, 10, -4 }, { 14155, 10, -4 }, { 17198, 10, -4 }, { -5773, 10, -4 }, { -20287, 10, -4 }, { 10878, 10, -4 }, { 953, 10, -3 }, { 7094, 10, -4 }, { 17015, 10, -4 }, { -2389, 10, -4 }, { -11764, 10, -4 }, { -27555, 10, -4 }, { -23255, 10, -4 }, { -23505, 10, -4 }, { -20362, 10, -4 }, { -16307, 10, -4 }, { -10395, 10, -4 }, { -522, 10, -4 }, { 9274, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000D96400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79033, 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 { 35529, 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 { "10162869 55 18272925047673345919", "10319926 262 18336541703270557123", "10673678 19 17459771374616737678", "11045977 3 18186802521856053531", "11331351 85 17775005657109276688", "11405975 8 18336826489698707699", "11421498 54 17677041331532207992", "11545043 162 17385713695771041861", "11578080 2 15575867052137462676", "11646440 116 18343866606257431840", "12107698 1 18409729573855372481", "12166972 35 18202283627867685249", "12236239 1 18060414742200596398", "12403259 118 18272646879367635911", "12507557 5 18342454842344511099", "12516196 113 18409165498351676066", "12616971 3 18201439237824766671", "12741549 16 17530953679852726388", "12788726 201 18190451672067767256", "13560911 23 18409445887223569617", "13583140 156 18261377946029662191", "13590594 115 18410009918533712241", "13782708 43 17313098657305845683", "13899415 154 18408326588375596142", "14028597 1 17677882453811961488", "14170010 4 18410008870787947792", "14251764 18 17894351081388488015", "14341114 176 18409731776872817359", "14466204 15 18338231566442123475", "14849402 71 18189339133324719028", "14918310 93 17202215014901331014", "14955137 171 18272090513330118934", "15021287 119 18342449383367335847", "15183329 4 18334009480456783619", "15238133 3 18408327670137675404", "15348495 7 18187653565562943163", "15537594 2 12035449454594804641", "15840311 113 17703787054598358776", "15849732 13 17988924479114276054", "15927050 60 17834677472135741340", "1601671 61 18271801303022330150", "16087824 20 18195244421721397021", "17844677 252 18409172142940168675", "17868525 174 18336537236277884529", "1813 80 18341899584957027182", "18681886 176 18200869668694090082", "18785283 64 18116146856271769028", "21033648 29 17488724753591181026", "21049683 271 18041285451927954828", "21054139 6 8502365633520939697", "21267235 1 18410014308717723782", "21315763 129 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{ label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1165081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3206, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 42, 103, 78, 83, 65, 145, 39, 91, 37, 10, 90, 104, 129, 123, 60, 113, 66, 102, 21, 154, 159, 38, 108, 95, 26, 31, 155, 136, 79, 5, 158, 85, 151, 124, 46, 94, 11, 107, 111, 101, 9, 110, 142, 58, 59, 36, 15, 43, 56, 89, 86, 131, 75, 32, 143, 99, 80, 45, 81, 133, 64, 127, 29, 70, 130, 132, 106, 100, 119, 116, 135, 28, 55, 146, 24, 74, 25, 68, 152, 14, 1, 121, 128, 6, 30, 12, 61, 156, 157, 54, 150, 122, 147, 140, 18, 77, 139, 23, 134, 138, 13, 20, 71, 50, 109, 82, 141, 47, 97, 44, 125, 148, 33, 149, 4, 137, 8, 69, 7, 114, 49, 67, 112, 117, 92, 19, 27, 40, 120, 73, 144, 72, 52, 118, 62, 87, 105, 17, 160, 34, 3, 96, 84, 41, 22, 51, 153, 63, 88, 48, 53, 93, 115, 98, 57, 126, 76, 16, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 0.3", "15 0.27", "16 0.27", "17 0.28", "2 -0.18", "20 0.3", "21 0.57", "22 0.2", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 0.18", "3 -0.56", "4 -0.57", "5 -0.81", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 0.28", "8 0.27" } }, { 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 { 78, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "5 3 7 13 14 17 rings", "5 5 15 16 18 19 rings", "6 23 24 25 26 27 28 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }