PC-Compounds ::= { { id { id cid 46943132 }, 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 }, element { s, s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 12, 9, 14, 7, 34, 8, 9, 6, 8, 12, 10, 13, 9, 11, 23, 14, 15, 16, 17, 24, 18, 25, 26, 19, 27, 20, 28, 21, 29, 19, 30, 31, 22, 32, 22, 33, 35 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 9, bottom 11, below 23, 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 }, conformers { { x { { -38645, 10, -4 }, { 12315, 10, -4 }, { 19629, 10, -4 }, { 1411, 10, -4 }, { -19743, 10, -4 }, { -29654, 10, -4 }, { 23507, 10, -4 }, { -7228, 10, -4 }, { 12044, 10, -4 }, { -40677, 10, -4 }, { 34506, 10, -4 }, { -23359, 10, -4 }, { -29802, 10, -4 }, { -3046, 10, -4 }, { -51705, 10, -4 }, { 4416, 10, -3 }, { 34884, 10, -4 }, { -40724, 10, -4 }, { -51553, 10, -4 }, { 54193, 10, -4 }, { 44917, 10, -4 }, { 5457, 10, -3 }, { 28193, 10, -4 }, { -17773, 10, -4 }, { -21461, 10, -4 }, { -8057, 10, -4 }, { -60224, 10, -4 }, { 44036, 10, -4 }, { 27412, 10, -4 }, { -40722, 10, -4 }, { -60004, 10, -4 }, { 61717, 10, -4 }, { 45196, 10, -4 }, { 13219, 10, -4 }, { 62379, 10, -4 } }, y { { 18772, 10, -4 }, { 14056, 10, -4 }, { -2244, 10, -3 }, { -563, 10, -4 }, { 10568, 10, -4 }, { 193, 10, -4 }, { -8718, 10, -4 }, { 9867, 10, -4 }, { 629, 10, -4 }, { 3428, 10, -4 }, { -5042, 10, -4 }, { 21128, 10, -4 }, { -1215, 10, -3 }, { 18804, 10, -4 }, { -5255, 10, -4 }, { 4422, 10, -4 }, { -1116, 10, -3 }, { -20788, 10, -4 }, { -17354, 10, -4 }, { 7768, 10, -4 }, { -7815, 10, -4 }, { 165, 10, -3 }, { -8967, 10, -4 }, { 30162, 10, -4 }, { -15064, 10, -4 }, { 2762, 10, -3 }, { -2651, 10, -4 }, { 923, 10, -3 }, { -18462, 10, -4 }, { -30228, 10, -4 }, { -24132, 10, -4 }, { 15129, 10, -4 }, { -12555, 10, -4 }, { -24824, 10, -4 }, { 4258, 10, -4 } }, z { { -15985, 10, -4 }, { 22171, 10, -4 }, { 9085, 10, -4 }, { 3851, 10, -4 }, { -795, 10, -4 }, { -412, 10, -4 }, { 11393, 10, -4 }, { 6567, 10, -4 }, { 11488, 10, -4 }, { -8385, 10, -4 }, { 1421, 10, -4 }, { -8819, 10, -4 }, { 6523, 10, -4 }, { 16202, 10, -4 }, { -9579, 10, -4 }, { 4855, 10, -4 }, { -11108, 10, -4 }, { 5355, 10, -4 }, { -2613, 10, -4 }, { -4241, 10, -4 }, { -20203, 10, -4 }, { -1677, 10, -3 }, { 21325, 10, -4 }, { -10865, 10, -4 }, { 1286, 10, -3 }, { 19954, 10, -4 }, { -15797, 10, -4 }, { 14597, 10, -4 }, { -14088, 10, -4 }, { 10731, 10, -4 }, { -3456, 10, -4 }, { -1564, 10, -4 }, { -29972, 10, -4 }, { 16003, 10, -4 }, { -23854, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4B9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 488853, 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 { 35584, 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 { "10042902 136 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18410574007260076627", "17780758 139 12247397843982724630", "17870717 6 18411418410804399895", "1813 80 16200444584428636416", "18222031 100 16845279540840957577", "19438510 23 11820085866011215271", "19784866 140 17917997157159541152", "20429552 37 9655038631652875716", "20511986 3 16733249231587315551", "20645477 70 17703209810946563129", "20693207 138 18340755014484866401", "20871999 31 18260544515909482057", "21033648 144 14852183887223163814", "21033650 10 17896615985463774732", "212916 134 10015868673764290269", "21403212 168 12175356747114477959", "21591340 35 9361231506418124891", "2215653 11 18060127735738168149", "22182313 1 18200291321293417073", "22393880 68 18261394382621343382", "22907989 373 17678714801425828253", "22950370 63 17060628793193413880", "235170 7 18340492166696676292", "23557571 272 18409444791021049492", "23559900 14 18048296878321633426", "23622692 88 12823302286352140097", "238078 22 18412829083885291321", "239999 70 18201430428704333456", "2838139 119 16660650657039559236", "3004659 81 18042675114166016690", "312425 83 17460027375309199335", "314194 84 16845288354324832796", "329604 57 18272373066369845018", "345986 75 15123516848251726922", "34797466 226 18410580612576432108", "351380 180 13407072621937503974", "351380 3 15482674572026906062", "3633792 109 14835534996314419265", "3737641 26 15481847683638187204", "46194498 28 18341330118984901388", "474 4 15357701877111681780", "5385378 56 7997431441362410885", "54039377 194 15769233644019570068", "6669772 16 17414147238307225896", "67856867 119 17749940073598496234", "6823239 73 18337378452672203161", "7237137 82 18040990740162282917", "8217 86 18337114582940563443", "8509985 295 10375872982712317058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4496, 10, -1 }, { 128, 10, -1 }, { 213, 10, -2 }, { 185, 10, -2 }, { 404, 10, -2 }, { 3, 10, -2 }, { -13, 10, -2 }, { -4, 10, 0 }, { -665, 10, -2 }, { -174, 10, -2 }, { 32, 10, -2 }, { 109, 10, -2 }, { 48, 10, -2 }, { 164, 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 { 974853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 83, 23, 77, 12, 72, 31, 29, 71, 44, 59, 46, 45, 27, 73, 74, 82, 3, 8, 79, 47, 30, 9, 78, 43, 75, 69, 35, 19, 57, 60, 58, 26, 22, 2, 53, 56, 40, 37, 52, 36, 15, 48, 65, 84, 6, 55, 54, 51, 80, 38, 5, 50, 32, 4, 13, 39, 70, 49, 14, 67, 76, 64, 34, 17, 68, 62, 41, 33, 24, 18, 25, 10, 66, 28, 21, 63, 42, 16, 61, 81, 11, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.04", "11 -0.14", "12 -0.11", "13 -0.15", "14 -0.11", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "4 -0.57", "7 0.6", "8 0.23", "9 0.2" } }, { 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 { 3, 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 { "7", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "5 1 5 6 10 12 rings", "5 2 4 8 9 14 rings", "6 11 16 17 20 21 22 rings", "6 6 10 13 15 18 19 rings" } } }, count { heavy-atom 22, 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 1 } } }