PC-Compounds ::= { { id { id cid 51189311 }, 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 { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 9, 20, 11, 7, 11, 24, 5, 8, 10, 6, 13, 9, 12, 21, 11, 22, 23, 14, 13, 15, 25, 26, 27, 16, 18, 28, 17, 29, 19, 30, 19, 31, 20, 32, 33, 34 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 9, bottom 12, below 21, 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 { { -5077, 10, -3 }, { -265, 10, -4 }, { -15223, 10, -4 }, { 19716, 10, -4 }, { 26351, 10, -4 }, { 38943, 10, -4 }, { -256, 10, -2 }, { 5694, 10, -4 }, { -39288, 10, -4 }, { 27827, 10, -4 }, { -3324, 10, -4 }, { -22688, 10, -4 }, { 40118, 10, -4 }, { -44244, 10, -4 }, { 25674, 10, -4 }, { 51142, 10, -4 }, { 36751, 10, -4 }, { -57647, 10, -4 }, { 49256, 10, -4 }, { -62422, 10, -4 }, { -25174, 10, -4 }, { 4271, 10, -4 }, { 3061, 10, -4 }, { -16631, 10, -4 }, { -13045, 10, -4 }, { -30433, 10, -4 }, { -22259, 10, -4 }, { -38576, 10, -4 }, { 15976, 10, -4 }, { 60883, 10, -4 }, { 35601, 10, -4 }, { -63487, 10, -4 }, { 57661, 10, -4 }, { -72195, 10, -4 } }, y { { -8511, 10, -4 }, { -8391, 10, -4 }, { -111, 10, -3 }, { -10241, 10, -4 }, { -21722, 10, -4 }, { -18593, 10, -4 }, { 347, 10, -3 }, { -10487, 10, -4 }, { 2193, 10, -4 }, { 645, 10, -4 }, { -6704, 10, -4 }, { 17675, 10, -4 }, { -495, 10, -3 }, { 8691, 10, -4 }, { 14361, 10, -4 }, { 343, 10, -3 }, { 22611, 10, -4 }, { 4834, 10, -4 }, { 17267, 10, -4 }, { -4467, 10, -4 }, { -2967, 10, -4 }, { -3685, 10, -4 }, { -20598, 10, -4 }, { 149, 10, -4 }, { 18179, 10, -4 }, { 21159, 10, -4 }, { 24727, 10, -4 }, { 15872, 10, -4 }, { 18496, 10, -4 }, { -627, 10, -4 }, { 33394, 10, -4 }, { 8683, 10, -4 }, { 23952, 10, -4 }, { -9081, 10, -4 } }, z { { 8453, 10, -4 }, { 15202, 10, -4 }, { -1009, 10, -4 }, { -4818, 10, -4 }, { -2672, 10, -4 }, { 188, 10, -4 }, { 7943, 10, -4 }, { -817, 10, -3 }, { 1611, 10, -4 }, { -3406, 10, -4 }, { 3426, 10, -4 }, { 12739, 10, -4 }, { -195, 10, -4 }, { -9478, 10, -4 }, { -4589, 10, -4 }, { 203, 10, -3 }, { -2342, 10, -4 }, { -12394, 10, -4 }, { 906, 10, -4 }, { -3425, 10, -4 }, { 16833, 10, -4 }, { -16639, 10, -4 }, { -11466, 10, -4 }, { -10994, 10, -4 }, { 17914, 10, -4 }, { 1966, 10, -3 }, { 4358, 10, -4 }, { -15267, 10, -4 }, { -71, 10, -2 }, { 4555, 10, -4 }, { -3139, 10, -4 }, { -20652, 10, -4 }, { 259, 10, -3 }, { -328, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030D163F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 279955, 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 { 25477, 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 { "10090160 65 18272651233931951359", "10595046 47 18343864411930004813", "10670039 82 18271263650764516212", "11128504 68 17060621126545161969", "11287383 113 18408604777465110859", "12166972 35 18408889546460665764", "12236239 1 17703792504932923509", "12403259 415 17895202090745694541", "12403260 363 18269556048517089042", "12596602 18 13695880241488336437", "12616999 72 16558756693557433350", "128620 24 16630530613505723801", "13167372 99 18270403780894279505", "13533116 47 18342175544599961794", "13911852 28 17904762177041823962", "14251764 18 12612761228549720083", "14251764 38 17967535657776248933", "14528608 73 18272089409143663757", "14848160 23 18040718069610163155", "15537594 2 15985101908324640871", "17492 89 18057894532431839215", "17834072 33 18413668024126316455", "17844677 252 18340211786962895301", "1813 80 14764627512702335859", "19377110 9 17846226540062349699", "19489759 90 16660361489770983621", "200 152 18272367551737344965", "20157964 124 18409165515125116591", "20197701 30 17967531285615339059", "20645477 70 18341054029854910382", "21033648 29 17458344134929541781", "21033650 10 16270833089581589184", "212916 134 16008744719393612473", "21315763 129 18187078447350078029", "2297311 6 13542469778528067995", "23402539 116 18260261979975706959", "23559900 14 18337111172383323722", "2916195 48 18113333141628463477", "329604 57 18273215309562183297", "335352 9 18411985776543214950", "34797466 226 18131358522495870397", "351380 180 18113336409898258677", "3545911 37 18410296938507653222", "4325135 7 18342737446987350159", "474 4 18335142024693941888", "5104073 3 18261398806453268681", "5283173 99 18114456761298471605", "7495541 125 17703784851528256931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38965, 10, -2 }, { 1462, 10, -2 }, { 191, 10, -2 }, { 106, 10, -2 }, { 994, 10, -2 }, { 17, 10, -2 }, { -12, 10, -2 }, { 21, 10, -1 }, { 194, 10, -2 }, { -235, 10, -2 }, { -3, 10, -2 }, { 111, 10, -2 }, { 11, 10, -2 }, { 28, 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 { 82494, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2198, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 158, 157, 163, 69, 35, 29, 17, 61, 79, 25, 159, 127, 66, 133, 180, 156, 89, 116, 26, 152, 88, 114, 67, 142, 119, 151, 24, 5, 171, 56, 98, 70, 48, 174, 141, 12, 50, 43, 155, 164, 104, 170, 172, 38, 18, 23, 58, 140, 179, 72, 146, 6, 106, 30, 128, 87, 74, 14, 45, 54, 125, 97, 39, 47, 177, 27, 28, 59, 173, 16, 183, 73, 55, 150, 100, 182, 4, 181, 46, 165, 132, 148, 10, 85, 78, 63, 52, 33, 44, 102, 83, 77, 8, 149, 7, 167, 154, 95, 139, 129, 93, 62, 92, 65, 135, 49, 112, 137, 111, 60, 103, 75, 122, 11, 57, 90, 123, 3, 113, 94, 147, 81, 76, 68, 96, 144, 131, 2, 168, 20, 22, 178, 134, 124, 9, 34, 31, 37, 117, 118, 153, 115, 71, 53, 162, 161, 42, 64, 176, 21, 160, 121, 13, 166, 136, 120, 40, 185, 99, 51, 145, 109, 169, 105, 91, 175, 84, 126, 184, 41, 143, 130, 86, 80, 110, 138, 101, 82, 15, 36, 32, 107, 19, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 -0.15", "11 0.57", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.11", "24 0.37", "28 0.15", "29 0.15", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.31", "5 -0.42", "6 -0.23", "7 0.48", "8 0.32", "9 -0.14" } }, { 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 { 5, 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 { "5", "1 2 acceptor", "1 3 donor", "5 1 9 14 18 20 rings", "5 4 5 6 10 13 rings", "6 10 13 15 16 17 19 rings" } } }, count { heavy-atom 20, 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 2 } } }