PC-Compounds ::= { { id { id cid 6603856 }, 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 }, element { cl, cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26 }, aid2 { 25, 27, 18, 19, 24, 19, 10, 12, 13, 9, 16, 18, 11, 17, 19, 10, 11, 28, 29, 30, 31, 32, 14, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 17, 41, 42, 43, 44, 20, 21, 45, 46, 22, 23, 25, 47, 26, 48, 49, 50, 51, 27, 27, 52 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 10, below 28, 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 }, conformers { { x { { -60501, 10, -4 }, { -77025, 10, -4 }, { -18052, 10, -4 }, { 50757, 10, -4 }, { 49374, 10, -4 }, { 24865, 10, -4 }, { 3176, 10, -4 }, { 30364, 10, -4 }, { 12064, 10, -4 }, { 16778, 10, -4 }, { 23912, 10, -4 }, { 17365, 10, -4 }, { 29713, 10, -4 }, { 26189, 10, -4 }, { 34277, 10, -4 }, { 9796, 10, -4 }, { 21402, 10, -4 }, { -10786, 10, -4 }, { 43963, 10, -4 }, { -17095, 10, -4 }, { -32021, 10, -4 }, { -38754, 10, -4 }, { -39093, 10, -4 }, { 64794, 10, -4 }, { -52665, 10, -4 }, { -53004, 10, -4 }, { -5979, 10, -3 }, { 6316, 10, -4 }, { 8086, 10, -4 }, { 22739, 10, -4 }, { 20175, 10, -4 }, { 31079, 10, -4 }, { 15946, 10, -4 }, { 7565, 10, -4 }, { 2171, 10, -3 }, { 37926, 10, -4 }, { 2023, 10, -3 }, { 32964, 10, -4 }, { 44978, 10, -4 }, { 32589, 10, -4 }, { 2629, 10, -4 }, { 13358, 10, -4 }, { 17707, 10, -4 }, { 26768, 10, -4 }, { -13649, 10, -4 }, { -13989, 10, -4 }, { -33145, 10, -4 }, { -33917, 10, -4 }, { 66482, 10, -4 }, { 68857, 10, -4 }, { 69817, 10, -4 }, { -58396, 10, -4 } }, y { { 14562, 10, -4 }, { -2767, 10, -4 }, { -18338, 10, -4 }, { -711, 10, -3 }, { -26457, 10, -4 }, { 19528, 10, -4 }, { -11208, 10, -4 }, { -17541, 10, -4 }, { -866, 10, -4 }, { 8932, 10, -4 }, { -7275, 10, -4 }, { 27631, 10, -4 }, { 29021, 10, -4 }, { 39905, 10, -4 }, { 4084, 10, -3 }, { -21946, 10, -4 }, { -28022, 10, -4 }, { -10475, 10, -4 }, { -17752, 10, -4 }, { 656, 10, -4 }, { -91, 10, -4 }, { 6669, 10, -4 }, { -755, 10, -3 }, { -6559, 10, -4 }, { 5963, 10, -4 }, { -8252, 10, -4 }, { -1497, 10, -4 }, { 4568, 10, -4 }, { 13046, 10, -4 }, { 3622, 10, -4 }, { -12474, 10, -4 }, { 148, 10, -4 }, { 22705, 10, -4 }, { 30625, 10, -4 }, { 32201, 10, -4 }, { 24904, 10, -4 }, { 48927, 10, -4 }, { 38679, 10, -4 }, { 40102, 10, -4 }, { 50343, 10, -4 }, { -29795, 10, -4 }, { -17555, 10, -4 }, { -33385, 10, -4 }, { -35216, 10, -4 }, { 10345, 10, -4 }, { -145, 10, -4 }, { 12457, 10, -4 }, { -12876, 10, -4 }, { -5811, 10, -4 }, { 2376, 10, -4 }, { -15363, 10, -4 }, { -14119, 10, -4 } }, z { { -18943, 10, -4 }, { 2829, 10, -4 }, { -8574, 10, -4 }, { 4911, 10, -4 }, { -7192, 10, -4 }, { -1398, 10, -4 }, { -2267, 10, -4 }, { 2736, 10, -4 }, { 355, 10, -3 }, { -724, 10, -3 }, { 1094, 10, -3 }, { 8195, 10, -4 }, { -11414, 10, -4 }, { 9914, 10, -4 }, { -2987, 10, -4 }, { -9804, 10, -4 }, { -2034, 10, -4 }, { -2439, 10, -4 }, { -397, 10, -4 }, { 555, 10, -3 }, { 4742, 10, -4 }, { -5397, 10, -4 }, { 14133, 10, -4 }, { 2125, 10, -4 }, { -6153, 10, -4 }, { 13378, 10, -4 }, { 3235, 10, -4 }, { 11059, 10, -4 }, { -12548, 10, -4 }, { -14765, 10, -4 }, { 1986, 10, -3 }, { 14537, 10, -4 }, { 17862, 10, -4 }, { 4263, 10, -4 }, { -1822, 10, -3 }, { -17364, 10, -4 }, { 11626, 10, -4 }, { 18448, 10, -4 }, { -715, 10, -4 }, { -8153, 10, -4 }, { -1243, 10, -3 }, { -19195, 10, -4 }, { 6787, 10, -4 }, { -8296, 10, -4 }, { 1759, 10, -4 }, { 16033, 10, -4 }, { -12702, 10, -4 }, { 22066, 10, -4 }, { -8659, 10, -4 }, { 6939, 10, -4 }, { 6242, 10, -4 }, { 20774, 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 "0064C45000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 544879, 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 { 30447, 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 { "10 15 18334290972845888202", "10162869 55 18272078414971787599", "10319926 262 17458619047491571585", "10411042 1 18194968435986748934", "10763959 59 18410286974262881749", "1100329 8 18340488962878192538", "11045977 3 18113625603147666851", "11421498 54 13407070349931297540", "11545043 162 17531256054176786931", "12166972 35 18131630054391091355", "12236239 1 17060334081460260915", "12403259 415 17894908521626518157", "12516196 113 18339923714832346722", "12616971 3 18059852870837354399", "12730499 353 18267033928010182857", "13533116 47 18411984684973116673", "13583140 156 18260548892729583243", "13590594 115 18339079294239562016", "13878862 14 18264469806944229869", "13899415 154 18410302402397000782", "14170010 4 18412823586284778952", "14251764 38 18336825295814292197", "14849402 71 18409737291368823432", "14955137 171 18412271614626890834", "15081414 286 18342743966679393326", "15419008 47 18040434361345749053", "15439362 3 18265614463147547664", "15840311 113 17632293497710225336", "15849732 13 18131068221482860982", "15927050 60 17980484782973973742", "17844677 252 18409736132402425545", "18365409 1 16987981921221957078", "18681886 176 18272081699746309594", "18785283 64 18262805180556771804", "21033648 29 17701799017300580947", "21033650 10 15194749877282752491", "21365058 113 18338813203840532708", "21709351 56 18412819192660290583", "21792961 116 18116151078810443214", "22122407 14 18271261443377868025", "23559900 14 18410288095497110299", "24771293 8 18129925893763759824", "25147074 1 17987794249738214719", "3178227 256 18409736148722731370", "3411729 13 18115588291870405416", "350125 39 18408605863680601068", "5104073 3 18261966232168768483", "5252454 2 18125441058094735169", "57124632 79 18267861855802489616", "57724786 102 18410863166027985081", "67856867 119 18341894129968863211", "6823239 73 17240483606656678829", "9981440 41 17692522734529891144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52684, 10, -2 }, { 1611, 10, -2 }, { 394, 10, -2 }, { 124, 10, -2 }, { 1928, 10, -2 }, { 391, 10, -2 }, { 1, 10, -1 }, { -99, 10, -2 }, { 18, 10, -2 }, { -799, 10, -2 }, { 31, 10, -2 }, { 114, 10, -2 }, { 3, 10, -1 }, { 146, 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 { 1080943, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3053, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 142, 53, 128, 120, 16, 18, 137, 186, 27, 157, 160, 171, 152, 65, 158, 81, 122, 132, 70, 29, 172, 180, 13, 97, 74, 190, 184, 85, 174, 55, 87, 91, 21, 164, 173, 40, 129, 124, 144, 121, 47, 95, 149, 26, 189, 175, 80, 130, 72, 151, 115, 99, 113, 148, 50, 75, 84, 30, 162, 20, 155, 83, 145, 191, 36, 107, 17, 131, 105, 96, 88, 143, 12, 56, 139, 24, 10, 111, 78, 31, 153, 89, 156, 179, 92, 14, 140, 23, 66, 163, 49, 52, 147, 2, 117, 35, 104, 64, 127, 39, 34, 161, 187, 42, 119, 154, 106, 45, 138, 25, 90, 98, 44, 94, 176, 82, 110, 123, 68, 170, 59, 167, 168, 77, 38, 33, 22, 188, 7, 150, 118, 11, 116, 73, 112, 63, 28, 71, 114, 4, 6, 69, 181, 101, 166, 5, 58, 134, 57, 19, 136, 15, 48, 67, 103, 60, 177, 62, 93, 183, 8, 76, 141, 159, 43, 3, 108, 125, 146, 126, 165, 61, 46, 51, 79, 133, 86, 185, 135, 178, 9, 102, 182, 41, 37, 109, 32, 54, 169, 100 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.27", "11 0.3", "12 0.27", "13 0.27", "16 0.3", "17 0.3", "18 0.57", "19 0.78", "2 -0.18", "20 0.2", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.28", "25 0.18", "26 -0.15", "27 0.18", "3 -0.57", "4 -0.43", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "6 -0.81", "7 -0.66", "8 -0.66", "9 0.3" } }, { 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 { 92, 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 { "6", "1 3 acceptor", "1 5 acceptor", "1 6 cation", "5 6 12 13 14 15 rings", "6 21 22 23 25 26 27 rings", "6 7 8 9 11 16 17 rings" } } }, count { heavy-atom 27, 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 } } }