PC-Compounds ::= { { id { id cid 9416 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 23, 22, 23, 5, 6, 12, 30, 9, 11, 16, 7, 13, 31, 8, 10, 32, 15, 18, 19, 10, 33, 34, 35, 36, 14, 37, 14, 38, 39, 17, 40, 41, 42, 43, 17, 21, 44, 45, 46, 47, 48, 20, 49, 50, 51, 52, 53, 22, 54, 55, 22, 56, 24, 25, 57, 58, 26, 59, 60, 27, 61, 62, 28, 63, 64, 29, 65, 66, 67, 68, 69 }, order { single, single, double, 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, 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 } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 11, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 10, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 18, bottom 15, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 5, below 37, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -26006, 10, -4 }, { 81373, 10, -4 }, { -39082, 10, -4 }, { 8261, 10, -4 }, { -1423, 10, -4 }, { 22333, 10, -4 }, { 28074, 10, -4 }, { 42782, 10, -4 }, { 3886, 10, -4 }, { 18268, 10, -4 }, { -14306, 10, -4 }, { 541, 10, -4 }, { 31625, 10, -4 }, { -14118, 10, -4 }, { 51459, 10, -4 }, { -3473, 10, -4 }, { 45691, 10, -4 }, { 48434, 10, -4 }, { 43251, 10, -4 }, { 63536, 10, -4 }, { 6373, 10, -3 }, { 70325, 10, -4 }, { -37918, 10, -4 }, { -49365, 10, -4 }, { -63002, 10, -4 }, { -74471, 10, -4 }, { -88002, 10, -4 }, { -99482, 10, -4 }, { -11292, 10, -3 }, { 9275, 10, -4 }, { 21767, 10, -4 }, { 28673, 10, -4 }, { 3833, 10, -4 }, { -2632, 10, -4 }, { 21758, 10, -4 }, { 18083, 10, -4 }, { -13816, 10, -4 }, { 172, 10, -3 }, { 3849, 10, -4 }, { 31994, 10, -4 }, { 27753, 10, -4 }, { -20538, 10, -4 }, { -17613, 10, -4 }, { 583, 10, -3 }, { -10338, 10, -4 }, { -7751, 10, -4 }, { 52027, 10, -4 }, { 45497, 10, -4 }, { 45841, 10, -4 }, { 43819, 10, -4 }, { 38136, 10, -4 }, { 38581, 10, -4 }, { 53564, 10, -4 }, { 66723, 10, -4 }, { 66816, 10, -4 }, { 69523, 10, -4 }, { -47561, 10, -4 }, { -49263, 10, -4 }, { -62995, 10, -4 }, { -64669, 10, -4 }, { -74405, 10, -4 }, { -72939, 10, -4 }, { -88106, 10, -4 }, { -89438, 10, -4 }, { -98017, 10, -4 }, { -99565, 10, -4 }, { -113277, 10, -4 }, { -120986, 10, -4 }, { -114842, 10, -4 } }, y { { 682, 10, -4 }, { 7526, 10, -4 }, { -12945, 10, -4 }, { -11528, 10, -4 }, { -23, 10, -3 }, { -9545, 10, -4 }, { 3954, 10, -4 }, { 6751, 10, -4 }, { 12885, 10, -4 }, { 15776, 10, -4 }, { -5525, 10, -4 }, { -24231, 10, -4 }, { -2112, 10, -3 }, { -20633, 10, -4 }, { -5666, 10, -4 }, { 1436, 10, -4 }, { -1893, 10, -3 }, { 1884, 10, -3 }, { 10087, 10, -4 }, { 20297, 10, -4 }, { -5306, 10, -4 }, { 753, 10, -3 }, { -3991, 10, -4 }, { 3854, 10, -4 }, { -69, 10, -4 }, { 7913, 10, -4 }, { 3576, 10, -4 }, { 1133, 10, -3 }, { 7283, 10, -4 }, { -11518, 10, -4 }, { -9252, 10, -4 }, { 2813, 10, -4 }, { 12365, 10, -4 }, { 21275, 10, -4 }, { 24663, 10, -4 }, { 18477, 10, -4 }, { -395, 10, -3 }, { -26874, 10, -4 }, { -32803, 10, -4 }, { -22195, 10, -4 }, { -30568, 10, -4 }, { -23318, 10, -4 }, { -26353, 10, -4 }, { 3616, 10, -4 }, { 9726, 10, -4 }, { -7505, 10, -4 }, { -27284, 10, -4 }, { -19292, 10, -4 }, { 17717, 10, -4 }, { 28208, 10, -4 }, { 2558, 10, -4 }, { 19757, 10, -4 }, { 10652, 10, -4 }, { 22807, 10, -4 }, { 28336, 10, -4 }, { -14324, 10, -4 }, { 14492, 10, -4 }, { 2158, 10, -4 }, { 1441, 10, -4 }, { -10788, 10, -4 }, { 6461, 10, -4 }, { 18613, 10, -4 }, { 5188, 10, -4 }, { -7167, 10, -4 }, { 2209, 10, -3 }, { 9541, 10, -4 }, { 9267, 10, -4 }, { 12941, 10, -4 }, { -3375, 10, -4 } }, z { { -946, 10, -4 }, { 1268, 10, -3 }, { 12299, 10, -4 }, { 1424, 10, -4 }, { -257, 10, -3 }, { -4292, 10, -4 }, { 1058, 10, -4 }, { -3915, 10, -4 }, { 335, 10, -3 }, { -132, 10, -3 }, { 4017, 10, -4 }, { -2055, 10, -4 }, { -43, 10, -3 }, { 975, 10, -4 }, { -1489, 10, -4 }, { -17843, 10, -4 }, { -5848, 10, -4 }, { 41, 10, -2 }, { -18998, 10, -4 }, { 3097, 10, -4 }, { 3972, 10, -4 }, { 7291, 10, -4 }, { 4046, 10, -4 }, { -1977, 10, -4 }, { 3706, 10, -4 }, { -2572, 10, -4 }, { 3102, 10, -4 }, { -3356, 10, -4 }, { 249, 10, -3 }, { 12409, 10, -4 }, { -15228, 10, -4 }, { 12008, 10, -4 }, { 14316, 10, -4 }, { 634, 10, -4 }, { 4052, 10, -4 }, { -11924, 10, -4 }, { 14885, 10, -4 }, { -12622, 10, -4 }, { 3897, 10, -4 }, { 10489, 10, -4 }, { -4421, 10, -4 }, { -7491, 10, -4 }, { 9643, 10, -4 }, { -23154, 10, -4 }, { -19923, 10, -4 }, { -22485, 10, -4 }, { -262, 10, -3 }, { -1681, 10, -3 }, { 14723, 10, -4 }, { 759, 10, -4 }, { -25075, 10, -4 }, { -21139, 10, -4 }, { -22675, 10, -4 }, { -7068, 10, -4 }, { 978, 10, -3 }, { 565, 10, -3 }, { -49, 10, -4 }, { -12803, 10, -4 }, { 14575, 10, -4 }, { 2055, 10, -4 }, { -13442, 10, -4 }, { -72, 10, -3 }, { 13951, 10, -4 }, { 1419, 10, -4 }, { -1858, 10, -4 }, { -1417, 10, -3 }, { 1325, 10, -3 }, { -2276, 10, -4 }, { 893, 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 "000024C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691675, 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 { 40693, 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 17967253121662403920", "10299344 5 11746939789762906777", "11135609 127 18340203119682858580", "12089408 11 13118291374266584363", "12236239 1 17632577149549825286", "12838862 33 18341316855824905624", "14117953 113 18412552020430870116", "14170010 4 18333455331134016653", "14251764 46 18187083949582595769", "15131766 46 16155985947739008012", "15142383 8 18040433300440892212", "15510794 2 18187087265772277899", "15840311 113 18411141320525062079", "16120349 18 18342735230536630161", "1818759 1 9583516530438232669", "20105231 36 10881393214895972808", "20157964 124 18343586222223831382", "20812841 46 18334008368577453058", "21033648 29 18261949760505061513", "21057603 238 15649282336534963434", "21150785 3 15267342933166590337", "21403212 168 18407757036630302971", "21792934 111 18410288095512836992", "22224240 67 18260829298243359523", "23559900 14 18342741867131066260", "246663 6 8790886294049142873", "335352 9 18412269428630754534", "3633792 109 18273218568867393603", "395649 100 18335698400192643543", "4073 2 18041286551819449107", "4340502 62 18334013900210551614", "5104073 3 18336273349081261098", "67123 10 18342457042074524895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5792, 10, -1 }, { 2798, 10, -2 }, { 202, 10, -2 }, { 103, 10, -2 }, { 7634, 10, -2 }, { 63, 10, -2 }, { -32, 10, -2 }, { -1365, 10, -2 }, { 434, 10, -2 }, { -239, 10, -2 }, { 4, 10, -2 }, { -85, 10, -2 }, { -14, 10, -2 }, { 79, 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 { 1207227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 326, 10, 0 } } } } }, 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, 16, 8, 20, 21, 5, 9, 22, 24, 23, 17, 6, 18, 14, 11, 4, 7, 13, 19, 12, 3, 10, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.43", "11 0.28", "15 -0.28", "17 0.14", "2 -0.57", "20 0.06", "21 -0.14", "22 0.49", "23 0.66", "24 0.06", "3 -0.57", "56 0.15", "8 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 { 88, 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 { "8", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "5 24 25 26 27 28 hydrophobe", "5 4 5 11 12 14 rings", "6 4 5 6 7 9 10 rings", "6 6 7 8 13 15 17 rings", "6 8 15 18 20 21 22 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }