PC-Compounds ::= { { id { id cid 50898221 }, 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 }, element { cl, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 35, 28, 28, 28, 8, 9, 38, 9, 13, 12, 13, 11, 36, 37, 10, 12, 19, 16, 17, 22, 14, 18, 24, 20, 21, 23, 20, 39, 21, 40, 27, 28, 25, 41, 42, 43, 26, 44, 31, 32, 29, 45, 26, 46, 47, 30, 48, 30, 49, 50, 33, 51, 34, 52, 35, 53, 35, 54 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 83724, 10, -4 }, { 573, 10, -4 }, { -14763, 10, -4 }, { -153, 10, -4 }, { -14712, 10, -4 }, { -20603, 10, -4 }, { -36832, 10, -4 }, { -5542, 10, -4 }, { -22361, 10, -4 }, { -31109, 10, -4 }, { 755, 10, -3 }, { -38345, 10, -4 }, { -28045, 10, -4 }, { -26483, 10, -4 }, { 31836, 10, -4 }, { 12429, 10, -4 }, { 14814, 10, -4 }, { -16957, 10, -4 }, { -32772, 10, -4 }, { 24572, 10, -4 }, { 26958, 10, -4 }, { -47201, 10, -4 }, { 44437, 10, -4 }, { -34679, 10, -4 }, { -4169, 10, -3 }, { -48911, 10, -4 }, { -15627, 10, -4 }, { -8006, 10, -4 }, { -33351, 10, -4 }, { -23825, 10, -4 }, { 46562, 10, -4 }, { 54459, 10, -4 }, { 5871, 10, -3 }, { 66607, 10, -4 }, { 68733, 10, -4 }, { -9784, 10, -4 }, { -3599, 10, -4 }, { -12913, 10, -4 }, { 6895, 10, -4 }, { 11151, 10, -4 }, { -27446, 10, -4 }, { 2811, 10, -3 }, { 32117, 10, -4 }, { -52973, 10, -4 }, { -42155, 10, -4 }, { -43027, 10, -4 }, { -55898, 10, -4 }, { -8286, 10, -4 }, { -39731, 10, -4 }, { -22792, 10, -4 }, { 38944, 10, -4 }, { 53374, 10, -4 }, { 60208, 10, -4 }, { 74356, 10, -4 } }, y { { -7257, 10, -4 }, { -2997, 10, -3 }, { -15296, 10, -4 }, { -1108, 10, -3 }, { 24608, 10, -4 }, { 2442, 10, -4 }, { -2218, 10, -4 }, { 20301, 10, -4 }, { 15552, 10, -4 }, { 20515, 10, -4 }, { 16263, 10, -4 }, { 10951, 10, -4 }, { -5757, 10, -4 }, { -19874, 10, -4 }, { 8771, 10, -4 }, { 3322, 10, -4 }, { 25458, 10, -4 }, { -27323, 10, -4 }, { 34259, 10, -4 }, { -423, 10, -4 }, { 21712, 10, -4 }, { 15538, 10, -4 }, { 4885, 10, -4 }, { -26087, 10, -4 }, { 38561, 10, -4 }, { 29188, 10, -4 }, { -40986, 10, -4 }, { -21014, 10, -4 }, { -3975, 10, -3 }, { -47201, 10, -4 }, { -8371, 10, -4 }, { 14389, 10, -4 }, { -12124, 10, -4 }, { 10636, 10, -4 }, { -2621, 10, -4 }, { 12302, 10, -4 }, { 28614, 10, -4 }, { 33729, 10, -4 }, { -3929, 10, -4 }, { 35579, 10, -4 }, { 41927, 10, -4 }, { -10512, 10, -4 }, { 2912, 10, -3 }, { 8404, 10, -4 }, { -2043, 10, -3 }, { 49167, 10, -4 }, { 32462, 10, -4 }, { -47007, 10, -4 }, { -4459, 10, -3 }, { -5784, 10, -3 }, { -16049, 10, -4 }, { 24756, 10, -4 }, { -22475, 10, -4 }, { 1813, 10, -3 } }, z { { -17003, 10, -4 }, { -18136, 10, -4 }, { -22856, 10, -4 }, { -7391, 10, -4 }, { 15154, 10, -4 }, { 99, 10, -2 }, { -7293, 10, -4 }, { 25198, 10, -4 }, { 739, 10, -3 }, { -2234, 10, -4 }, { 19002, 10, -4 }, { -9544, 10, -4 }, { 2304, 10, -4 }, { 4657, 10, -4 }, { 7503, 10, -4 }, { 2082, 10, -3 }, { 11437, 10, -4 }, { -2294, 10, -4 }, { -4672, 10, -4 }, { 15071, 10, -4 }, { 5688, 10, -4 }, { -19265, 10, -4 }, { 1541, 10, -4 }, { 1408, 10, -3 }, { -14447, 10, -4 }, { -2175, 10, -3 }, { 178, 10, -4 }, { -12473, 10, -4 }, { 16549, 10, -4 }, { 9599, 10, -4 }, { -2244, 10, -4 }, { -412, 10, -4 }, { -7979, 10, -4 }, { -6146, 10, -4 }, { -9929, 10, -4 }, { 31394, 10, -4 }, { 3209, 10, -3 }, { 11131, 10, -4 }, { 26729, 10, -4 }, { 9933, 10, -4 }, { 861, 10, -4 }, { 17004, 10, -4 }, { -359, 10, -4 }, { -25119, 10, -4 }, { 19593, 10, -4 }, { -16345, 10, -4 }, { -29394, 10, -4 }, { -5102, 10, -4 }, { 23886, 10, -4 }, { 11525, 10, -4 }, { -1206, 10, -4 }, { 2656, 10, -4 }, { -10943, 10, -4 }, { -7547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308A52D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1166485, 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 { 40771, 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 { "10290309 65 18338807710272444746", "10391435 84 18272086120295895992", "105312 117 18261954046566132749", "107951 10 18261668191107739403", "11399939 17 16609441211681878923", "11607047 141 16671081986152465547", "11621639 254 17244168195086955388", "11991303 11 18333729100622965095", "12788726 201 17896302783801155859", "13257819 37 18261944173079806253", "13690498 29 18262525921524827122", "13785724 45 17686342375634300523", "13941206 138 18263638468515418587", "14040222 220 18129387154224677196", "14114211 68 18121483667334669957", "14251757 5 18412825794008836248", "14931854 50 17987507122352622452", "15163728 17 18044648699262775405", "16067689 391 16625778396177327966", "17627616 140 18267021644340893298", "18603816 31 17132115736180097326", "19304144 158 18050555533679174056", "19309040 13 16878505609696039312", "19958102 18 18270686338571585364", "20775438 99 16408387625113982933", "21133410 230 18263381277801251267", "22393880 68 18334007324578867608", "22849339 104 18336255821382879633", "23559900 14 18060412552252845768", "24771750 20 17832130638160199805", "25019877 29 14924813115528149233", "25025965 108 16772100321227801246", "3298306 158 18198603476887639701", "3383291 50 17846487136733977639", "354706 132 17968394402886676014", "4015057 19 17060041688397291872", "4058900 60 18121216472607117449", "4394409 98 17829316991793824562", "4409770 3 18341617027010669947", "44249763 50 18260255366164557612", "44802255 64 18041565736765759252", "484985 159 18129678472844469163", "50009960 94 10013282661472550325", "508706 21 18340196496447162206", "513202 73 18191032398321582291", "5265222 85 18410007711110556149", "6009941 240 18409730652045157774", "6898599 12 18259704505942454124", "70634741 139 18342186613527359536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68539, 10, -2 }, { 1475, 10, -2 }, { 544, 10, -2 }, { 217, 10, -2 }, { 3441, 10, -2 }, { 423, 10, -2 }, { -13, 10, -2 }, { -337, 10, -2 }, { 93, 10, -1 }, { -993, 10, -2 }, { -12, 10, -2 }, { -82, 10, -2 }, { -62, 10, -2 }, { 382, 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 { 1529055, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 2, 32, 21, 30, 7, 27, 22, 14, 25, 6, 34, 31, 4, 13, 28, 20, 24, 19, 17, 12, 5, 9, 29, 35, 15, 18, 8, 11, 33, 10, 3, 16, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.18", "11 -0.14", "12 0.31", "13 0.62", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.18", "38 0.4", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.62", "8 0.51", "9 0.41" } }, { 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 { 6, 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 5 donor", "3 5 6 9 cation", "3 6 7 13 cation", "6 10 12 19 22 25 26 rings", "6 11 15 16 17 20 21 rings", "6 14 18 24 27 29 30 rings", "6 23 31 32 33 34 35 rings", "6 6 7 9 10 12 13 rings" } } }, count { heavy-atom 35, 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 } } }