PC-Compounds ::= { { id { id cid 9852980 }, 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, 70, 71, 72, 73, 74, 75 }, element { cl, cl, s, f, f, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39, 39, 44, 44, 44, 45, 45, 45 }, aid2 { 40, 41, 23, 25, 42, 42, 42, 29, 44, 32, 36, 45, 43, 75, 43, 24, 25, 25, 32, 61, 27, 28, 35, 16, 17, 21, 46, 18, 47, 48, 19, 49, 50, 20, 51, 52, 20, 53, 54, 55, 56, 22, 57, 58, 23, 59, 60, 24, 26, 29, 30, 32, 33, 31, 34, 37, 36, 62, 33, 38, 63, 39, 42, 43, 64, 65, 40, 40, 67, 41, 66, 41, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, double, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -63547, 10, -4 }, { 87107, 10, -4 }, { -13904, 10, -4 }, { 85922, 10, -4 }, { 70167, 10, -4 }, { 66138, 10, -4 }, { -34998, 10, -4 }, { 1723, 10, -3 }, { -50897, 10, -4 }, { 44371, 10, -4 }, { 47498, 10, -4 }, { -1066, 10, -3 }, { 9301, 10, -4 }, { 43881, 10, -4 }, { -60998, 10, -4 }, { -64548, 10, -4 }, { -71507, 10, -4 }, { -78638, 10, -4 }, { -85587, 10, -4 }, { -89046, 10, -4 }, { -47083, 10, -4 }, { -41577, 10, -4 }, { -27925, 10, -4 }, { -24238, 10, -4 }, { -4241, 10, -4 }, { -3374, 10, -3 }, { 33199, 10, -4 }, { 55319, 10, -4 }, { -38847, 10, -4 }, { -37846, 10, -4 }, { 51715, 10, -4 }, { 19402, 10, -4 }, { 3773, 10, -3 }, { 68447, 10, -4 }, { 4304, 10, -3 }, { -47058, 10, -4 }, { -48061, 10, -4 }, { 61683, 10, -4 }, { 78165, 10, -4 }, { -52166, 10, -4 }, { 74857, 10, -4 }, { 72602, 10, -4 }, { 45234, 10, -4 }, { -4079, 10, -3 }, { -45109, 10, -4 }, { -61005, 10, -4 }, { -57364, 10, -4 }, { -63809, 10, -4 }, { -71211, 10, -4 }, { -6943, 10, -3 }, { -81055, 10, -4 }, { -79005, 10, -4 }, { -8636, 10, -3 }, { -92871, 10, -4 }, { -89686, 10, -4 }, { -98917, 10, -4 }, { -47334, 10, -4 }, { -40239, 10, -4 }, { -48252, 10, -4 }, { -4106, 10, -3 }, { 12082, 10, -4 }, { -33523, 10, -4 }, { 31766, 10, -4 }, { 32912, 10, -4 }, { 49127, 10, -4 }, { 59088, 10, -4 }, { -52382, 10, -4 }, { 885, 10, -2 }, { -37981, 10, -4 }, { -51632, 10, -4 }, { -36611, 10, -4 }, { -49286, 10, -4 }, { -47926, 10, -4 }, { -34264, 10, -4 }, { 45776, 10, -4 } }, y { { -45688, 10, -4 }, { 33877, 10, -4 }, { 21034, 10, -4 }, { -4502, 10, -4 }, { -17749, 10, -4 }, { -3337, 10, -4 }, { -7869, 10, -4 }, { -12142, 10, -4 }, { -37353, 10, -4 }, { -34223, 10, -4 }, { -26512, 10, -4 }, { -4027, 10, -4 }, { 9294, 10, -4 }, { -12, 10, -3 }, { 28693, 10, -4 }, { 37736, 10, -4 }, { 17656, 10, -4 }, { 43477, 10, -4 }, { 23429, 10, -4 }, { 32482, 10, -4 }, { 22652, 10, -4 }, { 17441, 10, -4 }, { 11291, 10, -4 }, { -1683, 10, -4 }, { 7235, 10, -4 }, { -12269, 10, -4 }, { 4768, 10, -4 }, { 6774, 10, -4 }, { -15066, 10, -4 }, { -19809, 10, -4 }, { 16366, 10, -4 }, { -296, 10, -4 }, { 1498, 10, -3 }, { 5269, 10, -4 }, { -10998, 10, -4 }, { -30146, 10, -4 }, { -25403, 10, -4 }, { 24888, 10, -4 }, { 13831, 10, -4 }, { -32943, 10, -4 }, { 23498, 10, -4 }, { -4887, 10, -4 }, { -2442, 10, -3 }, { -11507, 10, -4 }, { -33721, 10, -4 }, { 34983, 10, -4 }, { 4599, 10, -3 }, { 32049, 10, -4 }, { 10773, 10, -4 }, { 11686, 10, -4 }, { 49357, 10, -4 }, { 50345, 10, -4 }, { 29131, 10, -4 }, { 15267, 10, -4 }, { 2647, 10, -3 }, { 36973, 10, -4 }, { 14713, 10, -4 }, { 3032, 10, -3 }, { 9923, 10, -4 }, { 25609, 10, -4 }, { 18887, 10, -4 }, { -17173, 10, -4 }, { 20864, 10, -4 }, { -10938, 10, -4 }, { -9437, 10, -4 }, { 32421, 10, -4 }, { -28054, 10, -4 }, { 12998, 10, -4 }, { -21668, 10, -4 }, { -9944, 10, -4 }, { -4756, 10, -4 }, { -40476, 10, -4 }, { -23562, 10, -4 }, { -3527, 10, -3 }, { -43119, 10, -4 } }, z { { -2804, 10, -4 }, { 17514, 10, -4 }, { 9363, 10, -4 }, { -16573, 10, -4 }, { -9743, 10, -4 }, { -25521, 10, -4 }, { -2067, 10, -3 }, { 1273, 10, -4 }, { 23159, 10, -4 }, { -14674, 10, -4 }, { 6504, 10, -4 }, { 3913, 10, -4 }, { 6084, 10, -4 }, { -2208, 10, -4 }, { -1939, 10, -4 }, { -1382, 10, -3 }, { -143, 10, -4 }, { -12521, 10, -4 }, { 1131, 10, -4 }, { -1065, 10, -3 }, { -3727, 10, -4 }, { 9534, 10, -4 }, { 7753, 10, -4 }, { 4874, 10, -4 }, { 6092, 10, -4 }, { 2931, 10, -4 }, { 4825, 10, -4 }, { 1131, 10, -4 }, { -9744, 10, -4 }, { 13925, 10, -4 }, { 10619, 10, -4 }, { 3716, 10, -4 }, { 12853, 10, -4 }, { -3477, 10, -4 }, { -11744, 10, -4 }, { 12243, 10, -4 }, { -11426, 10, -4 }, { 15774, 10, -4 }, { 1783, 10, -4 }, { -432, 10, -4 }, { 11258, 10, -4 }, { -13611, 10, -4 }, { -532, 10, -3 }, { -33177, 10, -4 }, { 35673, 10, -4 }, { 7071, 10, -4 }, { -14539, 10, -4 }, { -23179, 10, -4 }, { -869, 10, -3 }, { 8798, 10, -4 }, { -21447, 10, -4 }, { -3975, 10, -4 }, { 10471, 10, -4 }, { 1762, 10, -4 }, { -19804, 10, -4 }, { -908, 10, -3 }, { -11278, 10, -4 }, { -759, 10, -3 }, { 13873, 10, -4 }, { 16848, 10, -4 }, { 7978, 10, -4 }, { 23527, 10, -4 }, { 19699, 10, -4 }, { -15919, 10, -4 }, { -20433, 10, -4 }, { 23166, 10, -4 }, { -21018, 10, -4 }, { -1526, 10, -4 }, { -3615, 10, -3 }, { -33228, 10, -4 }, { -40722, 10, -4 }, { 43214, 10, -4 }, { 38648, 10, -4 }, { 35728, 10, -4 }, { -10786, 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 "0096583400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1089945, 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 { 66123, 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 { "10190206 1 18263346098208738087", "10677351 14 18131072671227222324", "10835480 77 18343580737730228560", "11991303 11 18334012749760267999", "12758862 11 18413387627345426233", "13782708 43 18413675708434920466", "13811026 1 18343581862689178816", "14118638 360 18113613521410340666", "150020 25 18272373062075280564", "15064986 266 18342735231026909615", "19301676 85 18198906907731775829", "23576562 1 18261671567353760077", "25269216 80 17968392241515669570", "2747138 104 18193004926613910466", "335507 130 18057606667382360576", "4073 2 18410855477555970744", "4403749 210 18271801379988720002", "44802255 64 18334857174622165733", "44880568 143 18334576897255970172", "4874694 18 18201992214748146880", "504579 68 18131069303667017460", "58083652 198 15697994171856885024", "6009941 240 18410573985568565905", "6086070 43 16917054590808856929", "6698420 124 18199194988849035561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86756, 10, -2 }, { 2999, 10, -2 }, { 563, 10, -2 }, { 218, 10, -2 }, { 2497, 10, -2 }, { 124, 10, -2 }, { 2, 10, -2 }, { -1867, 10, -2 }, { 484, 10, -2 }, { -1303, 10, -2 }, { -66, 10, -2 }, { -1, 10, 0 }, { 154, 10, -2 }, { 749, 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 { 1854938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4904, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 5, 33, 26, 6, 34, 35, 39, 19, 25, 38, 32, 36, 18, 16, 29, 20, 14, 8, 27, 37, 40, 24, 22, 12, 21, 9, 30, 15, 4, 7, 31, 23, 28, 13, 2, 17, 10, 1, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 -0.65", "11 -0.57", "12 -0.57", "13 -0.49", "14 0.05", "2 -0.18", "22 0.18", "23 -0.14", "24 0.17", "25 0.44", "26 0.05", "27 -0.24", "28 -0.15", "29 0.08", "3 -0.08", "30 -0.15", "32 0.71", "33 -0.15", "34 -0.14", "35 0.32", "36 0.08", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.34", "40 0.18", "41 0.18", "42 1.16", "43 0.66", "44 0.28", "45 0.28", "5 -0.34", "6 -0.34", "61 0.37", "62 0.15", "63 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.36", "75 0.5", "8 -0.57", "9 -0.36" } }, { 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 { 132, 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 { "13", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 14 cation", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 43 anion", "5 14 27 28 31 33 rings", "5 3 12 23 24 25 rings", "6 15 16 17 18 19 20 rings", "6 26 29 30 36 37 40 rings", "6 28 31 34 38 39 41 rings" } } }, count { heavy-atom 45, 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 3 } } }