PC-Compounds ::= { { id { id cid 10238888 }, 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 }, element { s, s, f, f, f, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 15, 17, 16, 22, 31, 31, 31, 13, 30, 32, 54, 32, 21, 22, 11, 12, 33, 34, 13, 14, 20, 35, 36, 18, 15, 37, 19, 17, 21, 38, 39, 19, 40, 41, 42, 43, 44, 26, 23, 24, 25, 28, 45, 29, 46, 47, 48, 49, 28, 29, 31, 50, 51, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -28937, 10, -4 }, { 1106, 10, -4 }, { 66905, 10, -4 }, { 51565, 10, -4 }, { 54201, 10, -4 }, { -4065, 10, -3 }, { -25481, 10, -4 }, { -35754, 10, -4 }, { 18442, 10, -4 }, { -30402, 10, -4 }, { -32903, 10, -4 }, { -16179, 10, -4 }, { -37922, 10, -4 }, { -30165, 10, -4 }, { -32446, 10, -4 }, { -3223, 10, -4 }, { -16484, 10, -4 }, { -40203, 10, -4 }, { -37465, 10, -4 }, { -13595, 10, -4 }, { 7208, 10, -4 }, { 16355, 10, -4 }, { 25849, 10, -4 }, { 39402, 10, -4 }, { 21473, 10, -4 }, { 7363, 10, -4 }, { 44205, 10, -4 }, { 4858, 10, -3 }, { 30651, 10, -4 }, { -33587, 10, -4 }, { 54015, 10, -4 }, { -31925, 10, -4 }, { -37746, 10, -4 }, { -32065, 10, -4 }, { -14515, 10, -4 }, { -8833, 10, -4 }, { -26218, 10, -4 }, { -15845, 10, -4 }, { -19919, 10, -4 }, { -44207, 10, -4 }, { -39445, 10, -4 }, { -14785, 10, -4 }, { -20522, 10, -4 }, { -3393, 10, -4 }, { 43056, 10, -4 }, { 11053, 10, -4 }, { -813, 10, -4 }, { 16759, 10, -4 }, { 6308, 10, -4 }, { 59096, 10, -4 }, { 27148, 10, -4 }, { -23601, 10, -4 }, { -39403, 10, -4 }, { -24264, 10, -4 } }, y { { -38069, 10, -4 }, { -19191, 10, -4 }, { 17083, 10, -4 }, { 3016, 10, -3 }, { 28439, 10, -4 }, { 19799, 10, -4 }, { 478, 10, -2 }, { 46332, 10, -4 }, { -33943, 10, -4 }, { 10972, 10, -4 }, { 1723, 10, -4 }, { 16725, 10, -4 }, { 6549, 10, -4 }, { -11874, 10, -4 }, { -20644, 10, -4 }, { -35404, 10, -4 }, { -40598, 10, -4 }, { -2222, 10, -4 }, { -15818, 10, -4 }, { 25866, 10, -4 }, { -41666, 10, -4 }, { -21912, 10, -4 }, { -11058, 10, -4 }, { -13719, 10, -4 }, { 2099, 10, -4 }, { -5567, 10, -3 }, { 9933, 10, -4 }, { -3224, 10, -4 }, { 12594, 10, -4 }, { 26655, 10, -4 }, { 21156, 10, -4 }, { 41128, 10, -4 }, { 19124, 10, -4 }, { 5627, 10, -4 }, { 22337, 10, -4 }, { 8578, 10, -4 }, { -15591, 10, -4 }, { -51407, 10, -4 }, { -3634, 10, -3 }, { 1374, 10, -4 }, { -22475, 10, -4 }, { 20458, 10, -4 }, { 34342, 10, -4 }, { 29809, 10, -4 }, { -23892, 10, -4 }, { 4879, 10, -4 }, { -57496, 10, -4 }, { -58021, 10, -4 }, { -62579, 10, -4 }, { -5496, 10, -4 }, { 2282, 10, -3 }, { 22345, 10, -4 }, { 26045, 10, -4 }, { 57289, 10, -4 } }, z { { -304, 10, -3 }, { 9692, 10, -4 }, { -1397, 10, -4 }, { -9403, 10, -4 }, { 12113, 10, -4 }, { 3435, 10, -4 }, { 19941, 10, -4 }, { -334, 10, -4 }, { -256, 10, -3 }, { -21723, 10, -4 }, { -10271, 10, -4 }, { -21528, 10, -4 }, { 1817, 10, -4 }, { -11754, 10, -4 }, { -115, 10, -3 }, { 6154, 10, -4 }, { 10063, 10, -4 }, { 1242, 10, -3 }, { 10938, 10, -4 }, { -33399, 10, -4 }, { -342, 10, -4 }, { 2307, 10, -4 }, { 1874, 10, -4 }, { -77, 10, -4 }, { 3398, 10, -4 }, { -5037, 10, -4 }, { 1025, 10, -4 }, { -501, 10, -4 }, { 2975, 10, -4 }, { 13755, 10, -4 }, { 571, 10, -4 }, { 10037, 10, -4 }, { -21736, 10, -4 }, { -31172, 10, -4 }, { -12255, 10, -4 }, { -21633, 10, -4 }, { -21186, 10, -4 }, { 1175, 10, -3 }, { 19547, 10, -4 }, { 2186, 10, -3 }, { 193, 10, -2 }, { -42841, 10, -4 }, { -33387, 10, -4 }, { -32998, 10, -4 }, { -1261, 10, -4 }, { 4661, 10, -4 }, { -1208, 10, -3 }, { -10141, 10, -4 }, { 3388, 10, -4 }, { -2021, 10, -4 }, { 4109, 10, -4 }, { 1517, 10, -3 }, { 2301, 10, -3 }, { 17771, 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 "009C3BA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 661182, 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 { 45734, 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 { "10032420 55 18130209528302399113", "10951579 204 18267041612466733988", "11059048 146 18268434542309198364", "11434127 23 18272368728426782444", "14279260 333 17917159295593688782", "14790565 3 18411424999194632450", "15320467 1 18339928211294191641", "18393751 57 18262528103659111307", "20771845 165 17984724435218247430", "21033650 10 17900283076313345006", "25019877 29 17700152168164044223", "4173938 77 17476361600087858245", "4197921 191 17971470947831502778", "4487111 67 18412263956135960104", "469060 322 16371012918693815323", "4756261 7 18126598733049934081", "50150288 127 17417258619494473073", "550186 7 18128268963457043630", "581034 39 18261690198272309812", "6287921 2 18189353294026825863", "6609424 69 14959693661740795765", "6679774 75 13502205013830962994", "6700243 42 16973410257155041422", "7288768 16 18113908126233333675", "9980921 221 18194145086624578660" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62183, 10, -2 }, { 1146, 10, -2 }, { 763, 10, -2 }, { 18, 10, -1 }, { 161, 10, -1 }, { 187, 10, -2 }, { 128, 10, -2 }, { -1161, 10, -2 }, { -137, 10, -2 }, { -324, 10, -2 }, { -119, 10, -2 }, { -211, 10, -2 }, { -207, 10, -2 }, { -34, 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 { 1300208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3579, 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 { 1, 23, 2, 56, 11, 22, 30, 66, 13, 43, 45, 55, 28, 49, 61, 26, 41, 47, 19, 62, 36, 76, 52, 4, 33, 35, 59, 5, 20, 50, 37, 27, 31, 7, 10, 16, 65, 34, 6, 64, 53, 69, 3, 15, 51, 77, 29, 21, 60, 14, 67, 8, 32, 54, 18, 12, 46, 63, 74, 39, 73, 25, 9, 38, 40, 17, 68, 48, 71, 44, 57, 78, 42, 70, 75, 24, 58, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.33", "10 0.14", "11 -0.14", "13 0.08", "14 -0.15", "15 0.1", "16 -0.14", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.08", "21 0.05", "22 0.33", "23 0.05", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.34", "31 1.16", "32 0.66", "37 0.15", "4 -0.34", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 -0.34", "50 0.15", "51 0.15", "54 0.5", "6 -0.36", "7 -0.65", "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 { 1, 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 20 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 32 anion", "5 2 9 16 21 22 rings", "6 11 13 14 15 18 19 rings", "6 23 24 25 27 28 29 rings" } } }, count { heavy-atom 32, 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 1 } } }