PC-Compound ::= { id { id cid 10252734 }, 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, 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, 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, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 30, 19, 6, 12, 13, 7, 14, 23, 19, 43, 18, 9, 10, 31, 32, 12, 33, 34, 13, 35, 36, 14, 15, 18, 37, 38, 39, 40, 17, 16, 41, 42, 17, 20, 21, 19, 22, 44, 24, 45, 24, 25, 26, 27, 46, 47, 48, 49, 28, 29, 50, 30, 51, 30, 52 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 14305, 10, -4 }, { 37425, 10, -4 }, { -2735, 10, -3 }, { -46679, 10, -4 }, { 7006, 10, -4 }, { -33162, 10, -4 }, { -6572, 10, -4 }, { -75042, 10, -4 }, { -67786, 10, -4 }, { -67976, 10, -4 }, { 1358, 10, -4 }, { -52888, 10, -4 }, { -5307, 10, -3 }, { 11905, 10, -4 }, { 5412, 10, -4 }, { 2065, 10, -3 }, { 24271, 10, -4 }, { -9903, 10, -4 }, { -23706, 10, -4 }, { 305, 10, -2 }, { 37358, 10, -4 }, { 43855, 10, -4 }, { 14181, 10, -4 }, { 47232, 10, -4 }, { 54752, 10, -4 }, { 18085, 10, -4 }, { 17414, 10, -4 }, { 25278, 10, -4 }, { 24606, 10, -4 }, { 28538, 10, -4 }, { -85435, 10, -4 }, { -75292, 10, -4 }, { -69026, 10, -4 }, { -72312, 10, -4 }, { -72634, 10, -4 }, { -69232, 10, -4 }, { -48048, 10, -4 }, { -51592, 10, -4 }, { -51781, 10, -4 }, { -48363, 10, -4 }, { 2123, 10, -4 }, { 2353, 10, -4 }, { -30332, 10, -4 }, { 27881, 10, -4 }, { 40042, 10, -4 }, { 57683, 10, -4 }, { 5818, 10, -3 }, { 51323, 10, -4 }, { 63259, 10, -4 }, { 14425, 10, -4 }, { 28362, 10, -4 }, { 2708, 10, -3 } }, y { { 18359, 10, -4 }, { 5669, 10, -3 }, { -2255, 10, -3 }, { -3136, 10, -4 }, { 6263, 10, -4 }, { -22, 10, -3 }, { 633, 10, -3 }, { 3685, 10, -4 }, { -1715, 10, -4 }, { -746, 10, -4 }, { -14949, 10, -4 }, { 1729, 10, -4 }, { 2663, 10, -4 }, { -6263, 10, -4 }, { -29281, 10, -4 }, { -26982, 10, -4 }, { -13222, 10, -4 }, { -6714, 10, -4 }, { -10589, 10, -4 }, { -36697, 10, -4 }, { -8959, 10, -4 }, { -32519, 10, -4 }, { 18177, 10, -4 }, { -18835, 10, -4 }, { -42732, 10, -4 }, { 24658, 10, -4 }, { 23529, 10, -4 }, { 36585, 10, -4 }, { 35456, 10, -4 }, { 41984, 10, -4 }, { 222, 10, -4 }, { 14643, 10, -4 }, { -12608, 10, -4 }, { 2419, 10, -4 }, { 4077, 10, -4 }, { -1157, 10, -3 }, { -2942, 10, -4 }, { 12588, 10, -4 }, { 1357, 10, -3 }, { -1327, 10, -4 }, { -34681, 10, -4 }, { -34245, 10, -4 }, { 9539, 10, -4 }, { -47222, 10, -4 }, { 1531, 10, -4 }, { -15819, 10, -4 }, { -44443, 10, -4 }, { -52262, 10, -4 }, { -39455, 10, -4 }, { 18558, 10, -4 }, { 41692, 10, -4 }, { 39544, 10, -4 } }, z { { 2605, 10, -3 }, { -3748, 10, -4 }, { 11, 10, -4 }, { -22, 10, -3 }, { -92, 10, -3 }, { -228, 10, -4 }, { -745, 10, -4 }, { -697, 10, -4 }, { -12976, 10, -4 }, { 1207, 10, -3 }, { -349, 10, -4 }, { -12594, 10, -4 }, { 11648, 10, -4 }, { -694, 10, -4 }, { -56, 10, -4 }, { -305, 10, -4 }, { -684, 10, -4 }, { -394, 10, -4 }, { -107, 10, -4 }, { -193, 10, -4 }, { -95, 10, -3 }, { -461, 10, -4 }, { -129, 10, -3 }, { -833, 10, -4 }, { -346, 10, -4 }, { 10396, 10, -4 }, { -1373, 10, -3 }, { 9637, 10, -4 }, { -14488, 10, -4 }, { -2804, 10, -4 }, { -642, 10, -4 }, { -1123, 10, -4 }, { -13454, 10, -4 }, { -22059, 10, -4 }, { 20738, 10, -4 }, { 13371, 10, -4 }, { -21263, 10, -4 }, { -13629, 10, -4 }, { 11866, 10, -4 }, { 20721, 10, -4 }, { -8966, 10, -4 }, { 9184, 10, -4 }, { -419, 10, -4 }, { 113, 10, -4 }, { -1229, 10, -4 }, { -1016, 10, -4 }, { 9907, 10, -4 }, { -4518, 10, -4 }, { -6418, 10, -4 }, { -22927, 10, -4 }, { 18736, 10, -4 }, { -2425, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009C71BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 955942, 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 { 40937, 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 18338518668248796935", "102385 1 18193557997942778850", "10411042 1 18194120712268500118", "10675989 125 18269280221745113360", "10721379 63 18339938090209219092", "10763959 59 18335976472763315589", "11331351 85 17630045953560562759", "11582403 64 15550480539458275008", "12166972 35 18270962349917365787", "12788726 201 17328279369795446846", "13140716 1 18337956804447010251", "13540713 4 18041848428020509771", "13540713 5 18129939104867462687", "13590594 115 18266743480762511705", "13878862 14 18336245904810120605", "13955234 65 18408608092889726225", "13965767 371 17754155785299318532", "14068700 675 18059009463023239547", "14117953 113 18410858802942612164", "14170010 4 18412539899363175883", "14400156 266 17915756288038234836", "14790565 3 17833554874742601672", "14849402 71 18411427206501945481", "14955137 171 18339369560597784398", "15081414 286 18339645538227086542", "15082195 135 18267289006134158583", "15198563 99 17979079280332197844", "15230672 131 17903921412215093292", "15297060 5 18051702340716563241", "15400415 2 17905891736060264908", "15419008 47 17822572681857607215", "15439362 3 18337388356777200884", "15927050 60 18052824933809304734", "15980000 95 18268154158834702596", "16087824 20 17761776161584960989", "16988056 13 18336251362827674764", "17980427 26 18269831094128328852", "18365409 1 17059476560605489895", "20238998 120 18266175029103501788", "20642791 178 18120089744214198136", "20642791 239 18191047736419591502", "21033648 29 17676757726831954405", "21033650 10 15625127307496926651", "21049683 271 18261122837540137838", "21133410 127 17968651748184010077", "21267235 1 18267028245658420790", "21304303 172 17985270668461801592", "2132832 1 18129947771799976513", "21927370 108 18122639249275036570", "22311459 1 18339080393867494087", "23559900 14 18409725171345433363", "24771293 8 18201424884017819674", "24771750 20 18263938798330026342", "249057 25 17846501414344141713", "249999 5 18337955696065619577", "283562 15 17902796254604051466", "3103668 31 17831019022697795117", "3178227 256 18337402547903269059", "3380486 145 17762074145882675209", "350125 39 18409733962853487229", "513532 50 16486693679223818128", "5219985 9 18268710511502209170", "5385378 56 18338520853674864289", "6697151 62 18190442905792024483", "77188 2 18266179435866489628", "9896288 288 17253145845235608440", "9962374 69 18411692193669367111", "9981440 41 17832424567824403848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59533, 10, -2 }, { 1425, 10, -2 }, { 649, 10, -2 }, { 129, 10, -2 }, { 3518, 10, -2 }, { 554, 10, -2 }, { -5, 10, -1 }, { -446, 10, -2 }, { 88, 10, -2 }, { -1645, 10, -2 }, { 68, 10, -2 }, { 47, 10, -2 }, { 113, 10, -2 }, { -29, 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 { 1297123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3285, 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, 11, 23, 8, 18, 24, 25, 9, 20, 5, 16, 22, 17, 15, 7, 10, 14, 12, 6, 13, 19, 21, 3, 26, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.18", "11 -0.18", "12 0.27", "13 0.27", "14 -0.2", "15 0.32", "16 -0.14", "17 0.05", "18 0.2", "19 0.72", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.02", "24 -0.15", "25 0.14", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.18", "4 -0.55", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 0.59", "50 0.15", "51 0.15", "52 0.15", "6 -0.42", "7 -0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 6 donor", "1 7 acceptor", "5 11 14 15 16 17 rings", "5 5 7 11 14 18 rings", "6 16 17 20 21 22 24 rings", "6 23 26 27 28 29 30 rings", "6 4 8 9 10 12 13 rings" } } }, count { heavy-atom 30, 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 2 } }