PC-Compounds ::= { { id { id cid 60194003 }, 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 }, element { s, o, o, o, n, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 17, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 30, 30, 31, 32, 32, 32 }, aid2 { 26, 30, 18, 23, 55, 29, 32, 10, 11, 19, 12, 14, 18, 15, 20, 43, 26, 31, 10, 11, 12, 13, 33, 34, 35, 36, 37, 38, 15, 16, 15, 23, 39, 20, 25, 18, 21, 22, 40, 26, 41, 42, 27, 24, 44, 45, 24, 46, 47, 48, 49, 50, 51, 28, 52, 29, 53, 29, 54, 31, 56, 57, 58, 59, 60 }, order { single, single, double, 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, double, 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, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 23, bottom 15, below 39, 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 }, conformers { { x { { 22987, 10, -4 }, { 1094, 10, -3 }, { -20564, 10, -4 }, { -61399, 10, -4 }, { 17399, 10, -4 }, { 7062, 10, -4 }, { -29144, 10, -4 }, { 41039, 10, -4 }, { 3988, 10, -4 }, { 9393, 10, -4 }, { 8392, 10, -4 }, { 11964, 10, -4 }, { -1127, 10, -3 }, { -7084, 10, -4 }, { -15492, 10, -4 }, { -22579, 10, -4 }, { 30166, 10, -4 }, { 15305, 10, -4 }, { 19173, 10, -4 }, { -33735, 10, -4 }, { 3881, 10, -3 }, { 39592, 10, -4 }, { -8595, 10, -4 }, { 5037, 10, -3 }, { -24795, 10, -4 }, { 2858, 10, -3 }, { -4687, 10, -3 }, { -37883, 10, -4 }, { -48748, 10, -4 }, { 38435, 10, -4 }, { 46674, 10, -4 }, { -72108, 10, -4 }, { 1782, 10, -4 }, { 15314, 10, -4 }, { 13599, 10, -4 }, { 698, 10, -4 }, { 226, 10, -2 }, { 10415, 10, -4 }, { -10223, 10, -4 }, { 31352, 10, -4 }, { 9553, 10, -4 }, { 23677, 10, -4 }, { -35024, 10, -4 }, { 35497, 10, -4 }, { 40854, 10, -4 }, { 41944, 10, -4 }, { 36646, 10, -4 }, { -894, 10, -3 }, { -313, 10, -4 }, { 56506, 10, -4 }, { 5691, 10, -3 }, { -16532, 10, -4 }, { -54891, 10, -4 }, { -3949, 10, -3 }, { -21316, 10, -4 }, { 40684, 10, -4 }, { 56968, 10, -4 }, { -81428, 10, -4 }, { -725, 10, -2 }, { -71748, 10, -4 } }, y { { 52689, 10, -4 }, { -43442, 10, -4 }, { -42139, 10, -4 }, { 20457, 10, -4 }, { 15824, 10, -4 }, { -24114, 10, -4 }, { -15654, 10, -4 }, { 34337, 10, -4 }, { 292, 10, -4 }, { 6381, 10, -4 }, { 13735, 10, -4 }, { -1161, 10, -3 }, { -2645, 10, -4 }, { -27905, 10, -4 }, { -15676, 10, -4 }, { 5684, 10, -4 }, { -29355, 10, -4 }, { -33012, 10, -4 }, { 28325, 10, -4 }, { -2787, 10, -4 }, { -29948, 10, -4 }, { -40019, 10, -4 }, { -3459, 10, -3 }, { -34828, 10, -4 }, { 19417, 10, -4 }, { 37348, 10, -4 }, { 1863, 10, -4 }, { 24187, 10, -4 }, { 15532, 10, -4 }, { 557, 10, -2 }, { 4487, 10, -3 }, { 11084, 10, -4 }, { 1105, 10, -3 }, { -374, 10, -4 }, { 12979, 10, -4 }, { 21424, 10, -4 }, { -10057, 10, -4 }, { -12489, 10, -4 }, { -34963, 10, -4 }, { -19843, 10, -4 }, { 33301, 10, -4 }, { 26734, 10, -4 }, { -23856, 10, -4 }, { -37368, 10, -4 }, { -20534, 10, -4 }, { -38898, 10, -4 }, { -50403, 10, -4 }, { -27311, 10, -4 }, { -41509, 10, -4 }, { -26726, 10, -4 }, { -42418, 10, -4 }, { 26406, 10, -4 }, { -5387, 10, -4 }, { 348, 10, -2 }, { -46345, 10, -4 }, { 64932, 10, -4 }, { 44143, 10, -4 }, { 16706, 10, -4 }, { 6347, 10, -4 }, { 375, 10, -3 } }, z { { 2777, 10, -4 }, { -10988, 10, -4 }, { 1747, 10, -3 }, { -4668, 10, -4 }, { -3477, 10, -4 }, { 1286, 10, -4 }, { 1963, 10, -4 }, { 41, 10, -3 }, { 1704, 10, -4 }, { -11503, 10, -4 }, { 8037, 10, -4 }, { 7491, 10, -4 }, { 1456, 10, -4 }, { 3827, 10, -4 }, { 2568, 10, -4 }, { -484, 10, -4 }, { -7233, 10, -4 }, { -5878, 10, -4 }, { -10038, 10, -4 }, { 75, 10, -4 }, { 5535, 10, -4 }, { -13189, 10, -4 }, { 17479, 10, -4 }, { -3444, 10, -4 }, { -2833, 10, -4 }, { -2505, 10, -4 }, { -1313, 10, -4 }, { -4246, 10, -4 }, { -3448, 10, -4 }, { 959, 10, -3 }, { 7341, 10, -4 }, { -3761, 10, -4 }, { -17896, 10, -4 }, { -17765, 10, -4 }, { 17648, 10, -4 }, { 9157, 10, -4 }, { 5839, 10, -4 }, { 18312, 10, -4 }, { -3969, 10, -4 }, { -12648, 10, -4 }, { -11835, 10, -4 }, { -19929, 10, -4 }, { 254, 10, -3 }, { 12897, 10, -4 }, { 10687, 10, -4 }, { -23806, 10, -4 }, { -11276, 10, -4 }, { 2566, 10, -3 }, { 19357, 10, -4 }, { -7549, 10, -4 }, { 916, 10, -4 }, { -3657, 10, -4 }, { -698, 10, -4 }, { -5984, 10, -4 }, { 26204, 10, -4 }, { 14734, 10, -4 }, { 10582, 10, -4 }, { -4962, 10, -4 }, { 6107, 10, -4 }, { -11889, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901893, 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 { 71232, 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 { "10050765 1 18410854391631234759", "102385 1 18264777725565524883", "10290309 65 17979927325783252536", "10930396 42 18044072589930700834", "11621639 336 17767680930147971063", "12107183 9 18190443026357642808", "12166972 35 18199745839446495257", "12788726 201 17686348564476042690", "12925494 130 18336823220859499464", "13540713 4 18187373151374439747", "13590594 115 17907589029662326025", "13911987 19 17754765760902391886", "140371 6 18197789799196233562", "14725015 67 17979060593252174970", "14844126 61 17183617131735353040", "14849402 71 18340494348556341153", "14955137 171 17905072277483861243", "15198563 99 17693381036446790860", "15230672 131 18192433190302444548", "15439362 3 18410571790487142012", "15775530 1 18044400393701300435", "15927050 60 18268711791006727486", "16728300 4 17393862373997505810", "16988056 13 18194109725214792581", "17980427 26 18342728654667615164", "18470217 77 16327635286577024456", "18681886 176 18196363728863210283", "19246450 95 18124859408671560904", "20238998 120 18123748647875160724", "21049683 271 18116727226343550476", "22311459 1 18192992622213049715", "23559900 14 18411132494578193289", "24771293 8 18127400164640202170", "24771750 20 18336840748298911244", "255183 313 17261334994268904722", "3178227 256 18045519529925987691", "4409770 3 17617650398882072429", "5171179 24 18264507198307484202", "5265222 85 17903654217524210972", "6004065 56 18339075978165886102", "9896288 288 17758959607767365160", "9981440 41 18121498217886874953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62486, 10, -2 }, { 1106, 10, -2 }, { 878, 10, -2 }, { 111, 10, -2 }, { 137, 10, -1 }, { 448, 10, -2 }, { -17, 10, -2 }, { 679, 10, -2 }, { 153, 10, -2 }, { -1563, 10, -2 }, { -116, 10, -2 }, { -35, 10, -2 }, { -75, 10, -2 }, { 308, 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 { 1355181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 18, 3, 8, 4, 27, 25, 26, 14, 24, 28, 9, 17, 22, 5, 11, 16, 13, 15, 12, 20, 19, 2, 21, 10, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.21", "11 0.21", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "17 0.05", "18 0.58", "19 0.45", "2 -0.57", "20 -0.15", "23 0.28", "25 -0.15", "26 0.2", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.68", "30 -0.11", "31 0.08", "32 0.28", "4 -0.36", "43 0.27", "5 -0.69", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "6 -0.66", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 8, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 17 21 22 24 rings", "4 5 9 10 11 rings", "5 1 8 26 30 31 rings", "5 7 13 15 16 20 rings", "6 16 20 25 27 28 29 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }