PC-Compounds ::= { { id { id cid 9886034 }, 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 }, element { cl, cl, f, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23 }, aid2 { 22, 24, 12, 15, 18, 16, 34, 16, 17, 35, 17, 13, 30, 31, 11, 12, 13, 25, 12, 14, 26, 16, 15, 17, 15, 27, 28, 29, 19, 32, 33, 20, 21, 22, 36, 23, 37, 24, 24, 38 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 12, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 15, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 14, below 29, parity clockwise, 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 }, conformers { { x { { 544, 10, -2 }, { 70942, 10, -4 }, { -33868, 10, -4 }, { 4899, 10, -4 }, { -54264, 10, -4 }, { -60621, 10, -4 }, { -8425, 10, -4 }, { -917, 10, -3 }, { -20464, 10, -4 }, { -30539, 10, -4 }, { -2762, 10, -3 }, { -37732, 10, -4 }, { -17799, 10, -4 }, { -13269, 10, -4 }, { -8991, 10, -4 }, { -51967, 10, -4 }, { -11395, 10, -4 }, { 12475, 10, -4 }, { 27074, 10, -4 }, { 3342, 10, -3 }, { 34119, 10, -4 }, { 46988, 10, -4 }, { 47686, 10, -4 }, { 5412, 10, -3 }, { -36135, 10, -4 }, { -30845, 10, -4 }, { -12457, 10, -4 }, { -724, 10, -3 }, { -11222, 10, -4 }, { -26082, 10, -4 }, { -11729, 10, -4 }, { 10176, 10, -4 }, { 10296, 10, -4 }, { -63728, 10, -4 }, { -4244, 10, -4 }, { 27796, 10, -4 }, { 29198, 10, -4 }, { 53088, 10, -4 } }, y { { 1447, 10, -4 }, { -2377, 10, -4 }, { 13056, 10, -4 }, { -55, 10, -3 }, { 19584, 10, -4 }, { -262, 10, -4 }, { -17446, 10, -4 }, { -32933, 10, -4 }, { -16031, 10, -4 }, { -6101, 10, -4 }, { 6554, 10, -4 }, { 6634, 10, -4 }, { -10596, 10, -4 }, { 10308, 10, -4 }, { 2158, 10, -4 }, { 7934, 10, -4 }, { -21666, 10, -4 }, { 11441, 10, -4 }, { 8004, 10, -4 }, { 6447, 10, -4 }, { 6388, 10, -4 }, { 3234, 10, -4 }, { 3175, 10, -4 }, { 1597, 10, -4 }, { -13962, 10, -4 }, { 7566, 10, -4 }, { 21074, 10, -4 }, { 7998, 10, -4 }, { 786, 10, -3 }, { -24506, 10, -4 }, { -18649, 10, -4 }, { 17662, 10, -4 }, { 17411, 10, -4 }, { 20669, 10, -4 }, { -24518, 10, -4 }, { 7708, 10, -4 }, { 7569, 10, -4 }, { 1932, 10, -4 } }, z { { 24358, 10, -4 }, { -3199, 10, -4 }, { -12986, 10, -4 }, { -4442, 10, -4 }, { 8599, 10, -4 }, { -637, 10, -4 }, { 16197, 10, -4 }, { -511, 10, -4 }, { -17552, 10, -4 }, { 2443, 10, -4 }, { 9838, 10, -4 }, { -13, 10, -2 }, { -4302, 10, -4 }, { 7495, 10, -4 }, { -4849, 10, -4 }, { 2063, 10, -4 }, { 3663, 10, -4 }, { -4263, 10, -4 }, { -3834, 10, -4 }, { 8439, 10, -4 }, { -15711, 10, -4 }, { 8839, 10, -4 }, { -15312, 10, -4 }, { -3036, 10, -4 }, { 7341, 10, -4 }, { 20096, 10, -4 }, { 5638, 10, -4 }, { 16347, 10, -4 }, { -13972, 10, -4 }, { -16863, 10, -4 }, { -22102, 10, -4 }, { 4455, 10, -4 }, { -13212, 10, -4 }, { 10941, 10, -4 }, { 21554, 10, -4 }, { 17663, 10, -4 }, { -25326, 10, -4 }, { -24663, 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 "0096D95200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 639184, 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 { 55935, 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 { "10366900 7 17346612867622433064", "11045515 52 14045742603879234691", "11089746 13 16845853477959012540", "11315181 36 17489595584454592784", "11646440 116 18060431222116627945", "11796584 16 18341057380826271598", "12236239 1 17967538995265855028", "12346177 29 18271241733028848870", "12507557 5 15195286452295357834", "12553582 1 17894620475233845428", "12592029 89 17894912897570439163", "12616971 3 16660638601271768750", "12633257 1 18261110803015504508", "12788726 201 18114461154918373760", "128620 24 8790890670536453816", "13533116 47 17988363650980557598", "13914758 101 15769224847203762866", "14341114 176 15357701876943006756", "14466204 15 18336264522966399137", "15042514 8 18190185770663986307", "15375358 24 17917993901758979532", "15537594 2 17167859777721930810", "19489759 90 17917714590902726944", "200 152 13470692524888693605", "20554085 129 18200301135678329649", "20681677 155 18260271884502412496", "21033648 29 18343011168963308657", "21033650 10 9078292114259010270", "212916 134 18342451538971406706", "21424621 283 17417542315385506985", "23402539 116 17917990577317545245", "23559900 14 18272936068169192816", "23622692 88 18040435503395066532", "3004659 81 17967535671214290980", "351380 180 17132113546010754224", "3545911 37 18059859458789691684", "4015057 19 17202750618069951504", "404807 14 15690721743915620590", "4073 2 18341331210702783266", "4325135 7 11458430137457175770", "5104073 3 18115028631366093664", "5283173 99 16773240586956236121", "5385378 56 18266751181733676123", "54039377 194 16443615780980203658", "559249 180 18334859432931055078", "59755656 215 18201727210986795518", "59755656 520 18409727365794179375", "7226269 152 18272651233805539368" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45605, 10, -2 }, { 1483, 10, -2 }, { 184, 10, -2 }, { 156, 10, -2 }, { 933, 10, -2 }, { 151, 10, -2 }, { -34, 10, -2 }, { -394, 10, -2 }, { -133, 10, -2 }, { -216, 10, -2 }, { -13, 10, -2 }, { 189, 10, -2 }, { 1, 10, -2 }, { -33, 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 { 970603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 6, 17, 7, 8, 12, 15, 11, 14, 4, 10, 13, 3, 5, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 -0.19", "11 -0.19", "12 0.23", "13 0.43", "14 0.09", "15 0.28", "16 0.72", "17 0.66", "18 0.42", "19 -0.14", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 0.18", "25 0.1", "26 0.1", "3 -0.23", "30 0.36", "31 0.36", "34 0.5", "35 0.5", "36 0.15", "37 0.15", "38 0.15", "4 -0.56", "5 -0.65", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.99" } }, { 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 { 58, 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 { "11", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "3 5 6 16 anion", "3 7 8 17 anion", "6 10 11 12 13 14 15 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }