PC-Compounds ::= { { id { id cid 56074533 }, 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 }, element { o, o, o, o, o, o, o, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 18, 14, 25, 19, 26, 17, 19, 9, 9, 10, 17, 28, 20, 11, 12, 13, 19, 15, 27, 14, 29, 15, 30, 17, 31, 32, 20, 21, 22, 23, 33, 24, 34, 24, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, 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 }, conformers { { x { { 2635, 10, -3 }, { -60154, 10, -4 }, { -4006, 10, -3 }, { 4044, 10, -4 }, { -22033, 10, -4 }, { 44587, 10, -4 }, { 34172, 10, -4 }, { -8947, 10, -4 }, { 41327, 10, -4 }, { -21908, 10, -4 }, { -32673, 10, -4 }, { -23997, 10, -4 }, { -45524, 10, -4 }, { -47614, 10, -4 }, { -36849, 10, -4 }, { 14909, 10, -4 }, { 2838, 10, -4 }, { 38372, 10, -4 }, { -30831, 10, -4 }, { 459, 10, -2 }, { 43006, 10, -4 }, { 58065, 10, -4 }, { 55172, 10, -4 }, { 62701, 10, -4 }, { -61574, 10, -4 }, { -39278, 10, -4 }, { -16232, 10, -4 }, { -7943, 10, -4 }, { -54118, 10, -4 }, { -37777, 10, -4 }, { 15819, 10, -4 }, { 13396, 10, -4 }, { 37294, 10, -4 }, { 64043, 10, -4 }, { 58791, 10, -4 }, { 72175, 10, -4 }, { -72187, 10, -4 }, { -5882, 10, -3 }, { -56103, 10, -4 }, { -4078, 10, -3 }, { -2962, 10, -3 }, { -47222, 10, -4 } }, y { { -2241, 10, -4 }, { -16873, 10, -4 }, { 27212, 10, -4 }, { -15566, 10, -4 }, { 28002, 10, -4 }, { -2793, 10, -3 }, { -18085, 10, -4 }, { 3699, 10, -4 }, { -17619, 10, -4 }, { -1318, 10, -4 }, { 7209, 10, -4 }, { -15072, 10, -4 }, { 198, 10, -3 }, { -11774, 10, -4 }, { -203, 10, -2 }, { 5642, 10, -4 }, { -3436, 10, -4 }, { 2441, 10, -4 }, { 21626, 10, -4 }, { -4973, 10, -4 }, { 14829, 10, -4 }, { 1, 10, -4 }, { 19803, 10, -4 }, { 12388, 10, -4 }, { -31025, 10, -4 }, { 41378, 10, -4 }, { -22345, 10, -4 }, { 13778, 10, -4 }, { 8402, 10, -4 }, { -3107, 10, -3 }, { 11136, 10, -4 }, { 12697, 10, -4 }, { 20684, 10, -4 }, { -5665, 10, -4 }, { 29439, 10, -4 }, { 16259, 10, -4 }, { -33331, 10, -4 }, { -34546, 10, -4 }, { -36274, 10, -4 }, { 46559, 10, -4 }, { 44063, 10, -4 }, { 44322, 10, -4 } }, z { { 10088, 10, -4 }, { -1626, 10, -4 }, { -9307, 10, -4 }, { 8014, 10, -4 }, { 4987, 10, -4 }, { -2044, 10, -4 }, { -18672, 10, -4 }, { 4123, 10, -4 }, { -8388, 10, -4 }, { 2651, 10, -4 }, { 197, 10, -4 }, { 3669, 10, -4 }, { -1237, 10, -4 }, { -217, 10, -4 }, { 2238, 10, -4 }, { 7539, 10, -4 }, { 6595, 10, -4 }, { 5342, 10, -4 }, { -913, 10, -4 }, { -3763, 10, -4 }, { 9774, 10, -4 }, { -8439, 10, -4 }, { 5097, 10, -4 }, { -4007, 10, -4 }, { -476, 10, -4 }, { -11225, 10, -4 }, { 5542, 10, -4 }, { 3255, 10, -4 }, { -301, 10, -3 }, { 3142, 10, -4 }, { -1917, 10, -4 }, { 15781, 10, -4 }, { 16926, 10, -4 }, { -15537, 10, -4 }, { 856, 10, -3 }, { -7642, 10, -4 }, { -1864, 10, -4 }, { 9523, 10, -4 }, { -8381, 10, -4 }, { -1707, 10, -4 }, { -15606, 10, -4 }, { -18133, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357A12500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1010541, 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 { 50842, 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 { "10595046 47 18334012800608967338", "10670039 82 18259983773590622660", "11056379 131 18408039603003284947", "12107183 9 17683224881583913464", "12730499 353 18130227168318275754", "12788726 201 18187354450981338427", "12916748 109 18334012817424826922", "13073987 5 18259980466470800570", "13617811 41 18261394515791774975", "13668630 136 16916797309404101534", "14347332 77 18411695483107556419", "14573314 32 18411702080219215692", "14790565 3 17618787955716129353", "15131766 46 14833842998421944161", "15419008 42 17984131561868212342", "15537594 2 16558750126573731814", "15961568 22 18187646968256377852", "16087824 20 18335413545192222021", "17844677 252 18410297995143558624", "19427546 20 18187640306988363621", "20645477 70 17775293751057553238", "21033650 10 18042703731712113176", "21267235 1 18265335187367938827", "21315763 129 18409164407598748912", "22061861 79 17704075079780068684", "221357 26 18342737455071064488", "22289505 5 18341611461503382312", "22393880 68 18337106753014443634", "2297311 6 18340490057973091985", "23557571 272 18410294722167618776", "23559900 14 18339916129999398905", "255183 451 17906445882058444023", "283562 15 18261106379674047267", "335352 9 18336818798150875999", "34797466 226 17987808535158195396", "351380 3 14908186356426474698", "46194498 28 18200598107023982020", "497634 4 18060146444441701457", "5104073 3 18201718418750904130", "5283173 99 18409448055507287952", "59755656 215 18339642347145480930", "6898599 12 18261386690551584173", "7237137 82 18187639207165408581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48402, 10, -2 }, { 1688, 10, -2 }, { 368, 10, -2 }, { 102, 10, -2 }, { 739, 10, -2 }, { 234, 10, -2 }, { -2, 10, -1 }, { -273, 10, -2 }, { -282, 10, -2 }, { -537, 10, -2 }, { -11, 10, -1 }, { 83, 10, -2 }, { 6, 10, -2 }, { 206, 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 { 1029182, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2691, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 76, 139, 104, 54, 166, 17, 97, 81, 37, 28, 44, 123, 91, 79, 84, 13, 154, 73, 119, 149, 128, 82, 51, 49, 159, 125, 5, 94, 117, 77, 127, 162, 165, 138, 132, 72, 41, 145, 146, 62, 158, 60, 112, 48, 22, 21, 105, 40, 16, 121, 108, 64, 151, 141, 129, 11, 43, 122, 96, 4, 67, 7, 10, 92, 93, 74, 115, 103, 124, 134, 78, 53, 19, 68, 152, 100, 83, 156, 95, 147, 130, 3, 150, 33, 157, 99, 131, 61, 24, 155, 85, 80, 75, 47, 30, 161, 6, 9, 45, 8, 153, 2, 42, 143, 148, 36, 14, 120, 106, 66, 142, 167, 98, 57, 58, 29, 107, 32, 88, 114, 23, 70, 38, 144, 90, 113, 27, 110, 52, 89, 59, 12, 35, 50, 31, 101, 116, 137, 18, 109, 111, 55, 140, 160, 133, 39, 102, 20, 86, 163, 87, 136, 25, 34, 71, 26, 46, 65, 135, 15, 164, 63, 118, 69, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.12", "11 0.09", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.34", "17 0.57", "18 0.08", "19 0.63", "2 -0.36", "20 0.13", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "27 0.15", "28 0.37", "29 0.15", "3 -0.43", "30 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 0.91" } }, { 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 { 9, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "6 10 11 12 13 14 15 rings", "6 18 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 9 } } }