PC-Compounds ::= { { id { id cid 8273180 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 15, 16, 6, 10, 8, 20, 15, 17, 26, 8, 11, 9, 13, 14, 9, 27, 12, 28, 29, 13, 30, 19, 31, 32, 33, 18, 34, 18, 17, 21, 22, 26, 35, 36, 37, 25, 38, 39, 23, 40, 24, 41, 24, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, triple, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 34, right 18, rtop 15, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { 37881, 10, -4 }, { -49434, 10, -4 }, { -36905, 10, -4 }, { 34686, 10, -4 }, { 3372, 10, -4 }, { -35849, 10, -4 }, { -8173, 10, -4 }, { -29558, 10, -4 }, { -15639, 10, -4 }, { -55882, 10, -4 }, { -28222, 10, -4 }, { -69798, 10, -4 }, { -14303, 10, -4 }, { 6502, 10, -4 }, { 28266, 10, -4 }, { 52085, 10, -4 }, { 48359, 10, -4 }, { 14219, 10, -4 }, { -77236, 10, -4 }, { -35442, 10, -4 }, { 65552, 10, -4 }, { 58491, 10, -4 }, { 75382, 10, -4 }, { 7192, 10, -3 }, { -48382, 10, -4 }, { 8109, 10, -4 }, { -10711, 10, -4 }, { -50143, 10, -4 }, { -5655, 10, -3 }, { -32976, 10, -4 }, { -69036, 10, -4 }, { -75516, 10, -4 }, { -8471, 10, -4 }, { 11125, 10, -4 }, { -87204, 10, -4 }, { -78423, 10, -4 }, { -71885, 10, -4 }, { -27289, 10, -4 }, { -33078, 10, -4 }, { 6833, 10, -3 }, { 55899, 10, -4 }, { 85868, 10, -4 }, { 79703, 10, -4 }, { -4757, 10, -3 }, { -5099, 10, -3 }, { -56646, 10, -4 } }, y { { 12605, 10, -4 }, { 3106, 10, -4 }, { -20172, 10, -4 }, { -5782, 10, -4 }, { 10867, 10, -4 }, { 243, 10, -3 }, { 1298, 10, -4 }, { -9258, 10, -4 }, { -9827, 10, -4 }, { 13027, 10, -4 }, { 1355, 10, -3 }, { 8107, 10, -4 }, { 1298, 10, -3 }, { 696, 10, -4 }, { 2485, 10, -4 }, { 55, 10, -2 }, { -4171, 10, -4 }, { 3669, 10, -4 }, { 18131, 10, -4 }, { -24928, 10, -4 }, { 8284, 10, -4 }, { -11294, 10, -4 }, { 1093, 10, -4 }, { -8573, 10, -4 }, { -3147, 10, -3 }, { 765, 10, -3 }, { -18958, 10, -4 }, { 14988, 10, -4 }, { 22312, 10, -4 }, { 22695, 10, -4 }, { -1485, 10, -4 }, { 6085, 10, -4 }, { 21703, 10, -4 }, { -2369, 10, -4 }, { 14348, 10, -4 }, { 27683, 10, -4 }, { 19969, 10, -4 }, { -32238, 10, -4 }, { -16699, 10, -4 }, { 15816, 10, -4 }, { -18866, 10, -4 }, { 3093, 10, -4 }, { -14066, 10, -4 }, { -35349, 10, -4 }, { -3971, 10, -3 }, { -24299, 10, -4 } }, z { { -11847, 10, -4 }, { 10763, 10, -4 }, { 2199, 10, -4 }, { 5956, 10, -4 }, { -25482, 10, -4 }, { 10012, 10, -4 }, { 8595, 10, -4 }, { 5727, 10, -4 }, { 5013, 10, -4 }, { 28, 10, -2 }, { 13582, 10, -4 }, { -87, 10, -3 }, { 12872, 10, -4 }, { 7847, 10, -4 }, { -1964, 10, -4 }, { -5131, 10, -4 }, { 4254, 10, -4 }, { -295, 10, -3 }, { -951, 10, -3 }, { -11169, 10, -4 }, { -7963, 10, -4 }, { 1103, 10, -3 }, { -1117, 10, -4 }, { 826, 10, -3 }, { -15519, 10, -4 }, { -15387, 10, -4 }, { 1759, 10, -4 }, { -635, 10, -3 }, { 8584, 10, -4 }, { 1702, 10, -3 }, { -6129, 10, -4 }, { 8266, 10, -4 }, { 15704, 10, -4 }, { 17224, 10, -4 }, { -11981, 10, -4 }, { -4296, 10, -4 }, { -18881, 10, -4 }, { -11473, 10, -4 }, { -1803, 10, -3 }, { -15271, 10, -4 }, { 18375, 10, -4 }, { -3161, 10, -4 }, { 13486, 10, -4 }, { -25711, 10, -4 }, { -8797, 10, -4 }, { -15114, 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 "007E3D1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74852, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40673, 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 { "11315181 36 18130794476893298025", "11809386 21 18270116945904241987", "12236239 1 18259708912557177330", "12373685 5 17988634160436484535", "12596602 18 18130507526729830296", "12616971 3 18040722493283845350", "13540713 4 17701521039313180211", "13583140 156 17346595258066634962", "13914758 101 18113618958717117529", "15183329 4 17240751900304846026", "15461852 350 18342458158212270623", "1577012 14 18334297595854016546", "15849732 13 17894635842320777909", "17857418 61 18407761448031097498", "18335252 98 12391508694041865285", "19489759 90 18060707177812092336", "20511986 3 18408878551138023194", "21033648 29 14996558572933052262", "22224240 67 15195563489843013844", "23081809 10 18334580183179589102", "23175994 123 15647063684919295556", "23402539 116 18260551142679951482", "23559900 14 17988921205869324369", "23576562 1 18336539539034717301", "249057 3 18411982472938352097", "2838139 119 17748826294453834029", "3633792 109 18262801740045316321", "397830 11 16987707060874403882", "4015057 19 17386575807118470660", "5085150 59 17846493742657722071", "559249 180 18411699902824173811", "57724786 102 15937268831056878117", "6691757 9 18202292403134925347", "67856867 119 18339929341519352296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51722, 10, -2 }, { 2093, 10, -2 }, { 209, 10, -2 }, { 157, 10, -2 }, { 664, 10, -2 }, { 173, 10, -2 }, { 6, 10, -1 }, { -183, 10, -2 }, { 12, 10, -1 }, { -438, 10, -2 }, { 81, 10, -2 }, { -31, 10, -2 }, { -18, 10, -2 }, { -21, 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 { 1094865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2899, 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, 69, 9, 24, 8, 36, 40, 61, 35, 25, 48, 29, 68, 63, 32, 65, 54, 57, 27, 42, 28, 33, 6, 37, 66, 44, 38, 10, 45, 46, 23, 21, 2, 43, 3, 13, 70, 55, 64, 58, 11, 41, 19, 62, 51, 17, 15, 31, 56, 14, 12, 22, 4, 16, 59, 49, 5, 52, 20, 67, 7, 30, 47, 50, 53, 34, 26, 18, 39, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.28", "11 -0.15", "13 -0.15", "14 -0.18", "15 0.33", "16 0.04", "17 0.23", "18 0.11", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "26 0.49", "27 0.15", "3 -0.36", "30 0.15", "33 0.15", "34 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.56", "6 0.08", "7 0.03", "8 0.08", "9 -0.15" } }, { 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 { 7, 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 { "8", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 15 16 17 rings", "6 16 17 21 22 23 24 rings", "6 6 7 8 9 11 13 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }