PC-Compounds ::= { { id { id cid 23551852 }, 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 { cl, cl, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 24, 26, 8, 16, 19, 11, 13, 14, 10, 15, 19, 17, 18, 22, 9, 10, 12, 11, 35, 36, 37, 38, 39, 40, 20, 21, 17, 41, 42, 18, 43, 44, 16, 45, 46, 47, 48, 49, 50, 51, 52, 23, 24, 53, 25, 54, 55, 56, 57, 27, 58, 59, 26, 26, 60, 28, 29, 30, 61, 31, 62, 32, 33, 32, 34, 63, 64, 65, 66, 67, 68, 69 }, 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, double, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 12, 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, 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 { { -37124, 10, -4 }, { -62743, 10, -4 }, { -16954, 10, -4 }, { 17074, 10, -4 }, { 6979, 10, -4 }, { -1931, 10, -4 }, { 19723, 10, -4 }, { -1422, 10, -3 }, { -2099, 10, -4 }, { -1171, 10, -3 }, { -4713, 10, -4 }, { -26472, 10, -4 }, { 7506, 10, -4 }, { 6933, 10, -4 }, { -5186, 10, -4 }, { -7153, 10, -4 }, { 19759, 10, -4 }, { 19177, 10, -4 }, { 9317, 10, -4 }, { -26535, 10, -4 }, { -37519, 10, -4 }, { 31427, 10, -4 }, { 11927, 10, -4 }, { -37643, 10, -4 }, { -48628, 10, -4 }, { -4869, 10, -3 }, { 20215, 10, -4 }, { 18803, 10, -4 }, { 2935, 10, -3 }, { 26527, 10, -4 }, { 37075, 10, -4 }, { 35664, 10, -4 }, { 25015, 10, -4 }, { 46848, 10, -4 }, { 22, 10, -3 }, { 687, 10, -3 }, { -20956, 10, -4 }, { -8872, 10, -4 }, { -13625, 10, -4 }, { -6544, 10, -4 }, { 8265, 10, -4 }, { -1595, 10, -4 }, { -2245, 10, -4 }, { 7237, 10, -4 }, { 2588, 10, -4 }, { -14471, 10, -4 }, { 2234, 10, -4 }, { -10772, 10, -4 }, { 2892, 10, -3 }, { 19506, 10, -4 }, { 18489, 10, -4 }, { 28305, 10, -4 }, { -17975, 10, -4 }, { -37886, 10, -4 }, { 4082, 10, -3 }, { 31125, 10, -4 }, { 31545, 10, -4 }, { 2749, 10, -4 }, { 17728, 10, -4 }, { -5715, 10, -3 }, { 11663, 10, -4 }, { 30882, 10, -4 }, { 41672, 10, -4 }, { 17603, 10, -4 }, { 21791, 10, -4 }, { 34524, 10, -4 }, { 56428, 10, -4 }, { 43162, 10, -4 }, { 4852, 10, -3 } }, y { { -8948, 10, -4 }, { -16702, 10, -4 }, { 1162, 10, -3 }, { 44689, 10, -4 }, { -21816, 10, -4 }, { 31433, 10, -4 }, { -47206, 10, -4 }, { 9763, 10, -4 }, { 406, 10, -4 }, { 23594, 10, -4 }, { -132, 10, -2 }, { 3051, 10, -4 }, { -27363, 10, -4 }, { -32615, 10, -4 }, { 32771, 10, -4 }, { 19011, 10, -4 }, { -36406, 10, -4 }, { -41669, 10, -4 }, { 37759, 10, -4 }, { 294, 10, -4 }, { -284, 10, -4 }, { -55806, 10, -4 }, { 35773, 10, -4 }, { -5799, 10, -4 }, { -6376, 10, -4 }, { -9134, 10, -4 }, { 23518, 10, -4 }, { 16243, 10, -4 }, { 19374, 10, -4 }, { 4824, 10, -4 }, { 7956, 10, -4 }, { 68, 10, -3 }, { -2961, 10, -4 }, { 3525, 10, -4 }, { -625, 10, -4 }, { 4726, 10, -4 }, { 29522, 10, -4 }, { 22338, 10, -4 }, { -18181, 10, -4 }, { -11621, 10, -4 }, { -19416, 10, -4 }, { -33086, 10, -4 }, { -38602, 10, -4 }, { -2838, 10, -3 }, { 38262, 10, -4 }, { 3857, 10, -3 }, { 13406, 10, -4 }, { 20016, 10, -4 }, { -30393, 10, -4 }, { -4067, 10, -3 }, { -49824, 10, -4 }, { -35998, 10, -4 }, { 2871, 10, -4 }, { 1665, 10, -4 }, { -50349, 10, -4 }, { -64107, 10, -4 }, { -60273, 10, -4 }, { 36003, 10, -4 }, { 44433, 10, -4 }, { -8914, 10, -4 }, { 19464, 10, -4 }, { 24887, 10, -4 }, { -8232, 10, -4 }, { -10899, 10, -4 }, { 3467, 10, -4 }, { -7499, 10, -4 }, { 8616, 10, -4 }, { 5728, 10, -4 }, { -729, 10, -3 } }, z { { -33921, 10, -4 }, { -15729, 10, -4 }, { 23074, 10, -4 }, { 11518, 10, -4 }, { 1196, 10, -3 }, { 10125, 10, -4 }, { 6599, 10, -4 }, { 9023, 10, -4 }, { 7259, 10, -4 }, { 2507, 10, -4 }, { 136, 10, -2 }, { 2581, 10, -4 }, { -1621, 10, -4 }, { 21905, 10, -4 }, { 24269, 10, -4 }, { 30349, 10, -4 }, { -3343, 10, -4 }, { 20184, 10, -4 }, { 4887, 10, -4 }, { -11092, 10, -4 }, { 10419, 10, -4 }, { 4964, 10, -4 }, { -983, 10, -3 }, { -16929, 10, -4 }, { 4582, 10, -4 }, { -9092, 10, -4 }, { -12108, 10, -4 }, { -23923, 10, -4 }, { -2414, 10, -4 }, { -26047, 10, -4 }, { -4539, 10, -4 }, { -16356, 10, -4 }, { -38681, 10, -4 }, { 5819, 10, -4 }, { -3391, 10, -4 }, { 11835, 10, -4 }, { 259, 10, -3 }, { -7928, 10, -4 }, { 9628, 10, -4 }, { 24305, 10, -4 }, { -9111, 10, -4 }, { -3885, 10, -4 }, { 21132, 10, -4 }, { 32018, 10, -4 }, { 29662, 10, -4 }, { 2485, 10, -3 }, { 30829, 10, -4 }, { 40633, 10, -4 }, { -2565, 10, -4 }, { -13445, 10, -4 }, { 27485, 10, -4 }, { 22469, 10, -4 }, { -17277, 10, -4 }, { 21092, 10, -4 }, { 6414, 10, -4 }, { 12109, 10, -4 }, { -5039, 10, -4 }, { -15744, 10, -4 }, { -13301, 10, -4 }, { 10838, 10, -4 }, { -31466, 10, -4 }, { 6805, 10, -4 }, { -18014, 10, -4 }, { -37322, 10, -4 }, { -46943, 10, -4 }, { -41674, 10, -4 }, { 4374, 10, -4 }, { 15896, 10, -4 }, { 5332, 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 "01675F6C00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 908164, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 18341059609155058761", "10721379 63 18410285913880524909", "11285246 1 18125458633147993863", "11513181 2 16178764040368545494", "12156800 1 16195595669483395892", "13149001 5 17979927325371399729", "133893 2 17679605362420204714", "13642711 20 18267318701353439415", "13911987 19 18116166613020857156", "14114206 34 17903681528577739700", "14114207 22 17460006601438566650", "15403338 16 16236798609013289545", "15876981 60 17541387834684080542", "16993438 75 16903829926695065324", "19319366 153 18340481291861335127", "20775438 99 17696748131365550630", "21716022 299 18337383851519998959", "25223398 141 17535465156291848339", "27425 322 17689413307304655741", "3027735 51 18262243217992550532", "3380486 77 18261965145162824868", "3504750 166 16456277524167504922", "35225 105 17538318367522693758", "3797600 57 13470417686116821508", "44802255 64 16517682354207426342", "45266715 3 18339089276207639310", "463206 1 18410299111571571226", "57527452 28 18041824204299036888", "6669772 16 17979618354029955912", "86090 222 17903656403398852699", "9925002 15 17907016170986776209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67676, 10, -2 }, { 846, 10, -2 }, { 642, 10, -2 }, { 332, 10, -2 }, { 1099, 10, -2 }, { 587, 10, -2 }, { -171, 10, -2 }, { 345, 10, -2 }, { -544, 10, -2 }, { -775, 10, -2 }, { 408, 10, -2 }, { 6, 10, -2 }, { -44, 10, -2 }, { -24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1412225, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 82, 28, 21, 92, 31, 35, 49, 88, 11, 16, 57, 70, 68, 25, 7, 89, 15, 94, 18, 22, 78, 64, 79, 75, 85, 39, 29, 4, 67, 69, 24, 44, 76, 12, 74, 90, 77, 42, 84, 50, 53, 58, 71, 8, 23, 65, 36, 54, 30, 1, 48, 81, 72, 38, 96, 63, 73, 19, 13, 43, 47, 37, 51, 33, 80, 59, 95, 56, 2, 93, 87, 27, 60, 91, 9, 55, 41, 86, 26, 34, 20, 45, 62, 14, 61, 32, 46, 10, 3, 6, 40, 66, 17, 52, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.3", "11 0.27", "12 -0.14", "13 0.27", "14 0.27", "15 0.3", "16 0.28", "17 0.27", "18 0.27", "19 0.57", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.27", "23 0.2", "24 0.18", "25 -0.15", "26 0.18", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.14", "31 -0.14", "32 -0.15", "33 0.14", "34 0.14", "4 -0.57", "5 -0.81", "53 0.15", "54 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.81", "8 0.42" } }, { 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 { 94, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "6 12 20 21 24 25 26 rings", "6 27 28 29 30 31 32 rings", "6 3 6 8 10 15 16 rings", "6 5 7 13 14 17 18 rings" } } }, count { heavy-atom 34, 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 } } }