PC-Compounds ::= { { id { id cid 10314993 }, 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, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 5, 41, 9, 14, 15, 16, 17, 20, 6, 7, 8, 9, 13, 24, 10, 25, 26, 11, 27, 28, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 18, 19, 16, 37, 38, 17, 39, 40, 42, 43, 44, 45, 21, 46, 22, 47, 48, 49, 50, 23, 23, 51, 52 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 9, bottom 13, below 24, parity any, 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 { { 5971, 10, -4 }, { -24579, 10, -4 }, { 17245, 10, -4 }, { 44356, 10, -4 }, { -21177, 10, -4 }, { -6613, 10, -4 }, { -30487, 10, -4 }, { -22963, 10, -4 }, { 3362, 10, -4 }, { -45082, 10, -4 }, { -37576, 10, -4 }, { -46619, 10, -4 }, { -4651, 10, -4 }, { 20633, 10, -4 }, { 26401, 10, -4 }, { 35195, 10, -4 }, { 40961, 10, -4 }, { -725, 10, -4 }, { -6849, 10, -4 }, { 58237, 10, -4 }, { 1082, 10, -4 }, { -5043, 10, -4 }, { -1078, 10, -4 }, { -4785, 10, -4 }, { -30228, 10, -4 }, { -27326, 10, -4 }, { -19173, 10, -4 }, { -17522, 10, -4 }, { 2142, 10, -4 }, { 141, 10, -3 }, { -48931, 10, -4 }, { -51182, 10, -4 }, { -3844, 10, -3 }, { -4096, 10, -3 }, { -44179, 10, -4 }, { -57061, 10, -4 }, { 19009, 10, -4 }, { 1463, 10, -3 }, { 24207, 10, -4 }, { 25148, 10, -4 }, { -20611, 10, -4 }, { 36455, 10, -4 }, { 37419, 10, -4 }, { 47445, 10, -4 }, { 42581, 10, -4 }, { 911, 10, -4 }, { -9214, 10, -4 }, { 60857, 10, -4 }, { 60123, 10, -4 }, { 6506, 10, -3 }, { -6559, 10, -4 }, { 326, 10, -4 } }, y { { 43649, 10, -4 }, { -5208, 10, -4 }, { -8955, 10, -4 }, { -14898, 10, -4 }, { -8181, 10, -4 }, { -4039, 10, -4 }, { -32, 10, -4 }, { -23256, 10, -4 }, { -12628, 10, -4 }, { -4472, 10, -4 }, { -27618, 10, -4 }, { -19443, 10, -4 }, { 10733, 10, -4 }, { -11409, 10, -4 }, { -1629, 10, -3 }, { -758, 10, -3 }, { -1245, 10, -3 }, { 19243, 10, -4 }, { 15136, 10, -4 }, { -11205, 10, -4 }, { 32767, 10, -4 }, { 28661, 10, -4 }, { 37477, 10, -4 }, { -566, 10, -3 }, { 10628, 10, -4 }, { -997, 10, -4 }, { -25981, 10, -4 }, { -29199, 10, -4 }, { -23254, 10, -4 }, { -11591, 10, -4 }, { -1998, 10, -4 }, { 1086, 10, -4 }, { -38249, 10, -4 }, { -26545, 10, -4 }, { -21675, 10, -4 }, { -22385, 10, -4 }, { -21945, 10, -4 }, { -5359, 10, -4 }, { -1387, 10, -3 }, { -2714, 10, -3 }, { -11973, 10, -4 }, { 3272, 10, -4 }, { -10014, 10, -4 }, { -18474, 10, -4 }, { -1911, 10, -4 }, { 1557, 10, -3 }, { 8623, 10, -4 }, { -1347, 10, -3 }, { -557, 10, -4 }, { -17021, 10, -4 }, { 32305, 10, -4 }, { 47982, 10, -4 } }, z { { 17675, 10, -4 }, { -14554, 10, -4 }, { -4156, 10, -4 }, { 3938, 10, -4 }, { -978, 10, -4 }, { 1195, 10, -4 }, { 8131, 10, -4 }, { 1447, 10, -4 }, { -687, 10, -3 }, { 6979, 10, -4 }, { 291, 10, -4 }, { 9458, 10, -4 }, { -1957, 10, -4 }, { 9916, 10, -4 }, { -12981, 10, -4 }, { 12771, 10, -4 }, { -10134, 10, -4 }, { 8166, 10, -4 }, { -14843, 10, -4 }, { 6647, 10, -4 }, { 5271, 10, -4 }, { -17736, 10, -4 }, { -7679, 10, -4 }, { 11886, 10, -4 }, { 5592, 10, -4 }, { 18597, 10, -4 }, { 11377, 10, -4 }, { -5971, 10, -4 }, { -4511, 10, -4 }, { -17613, 10, -4 }, { -2989, 10, -4 }, { 14193, 10, -4 }, { 2815, 10, -4 }, { -10088, 10, -4 }, { 19918, 10, -4 }, { 7919, 10, -4 }, { 12573, 10, -4 }, { 16749, 10, -4 }, { -23452, 10, -4 }, { -118, 10, -2 }, { -20293, 10, -4 }, { 11601, 10, -4 }, { 23232, 10, -4 }, { -16612, 10, -4 }, { -12778, 10, -4 }, { 18259, 10, -4 }, { -23165, 10, -4 }, { 17041, 10, -4 }, { 4857, 10, -4 }, { 348, 10, -4 }, { -27855, 10, -4 }, { -10089, 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 "009D64F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 603662, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35522, 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 { "10006869 2 17764587621538221265", "10165383 225 16610864486723213388", "10369192 42 17275100678986880024", "10764073 3 16195682410468318961", "11045515 52 18040154015449175092", "11578080 2 17604692486939999693", "11963148 33 17113540875026809907", "12035758 1 18336831875730310281", "12156800 1 16053549779682003784", "12160290 23 17979338773054675557", "12173636 292 17693662511265290628", "12293681 160 17762586544398369085", "12422481 6 18052225648506419536", "12553582 1 18334011696523375459", "12714826 92 17895187784162509871", "12788726 201 18261687960652246786", "13140716 1 18412262809432159856", "133893 2 18046353204019889573", "13533116 47 18050007989772930187", "13540713 5 17983308311691864467", "13583140 156 17910640260993388842", "13681431 1 18264503947106105897", "14251757 17 13118001089104200835", "14347332 77 18263370183827061150", "14713325 29 18127131862628894402", "14787075 74 18041841843555725666", "14955137 171 18198925740873647183", "15131766 46 15840115941489184274", "15927050 60 17334500892180484468", "17357779 13 18269537399800861949", "17492 89 18048599523772823299", "17980427 23 17918280853077487825", "1813 80 18409739477422469391", "18222031 100 18341333370222474935", "200 152 16805325474663736962", "20097449 115 18408040732041639597", "20510252 161 18192991526278594194", "20600515 1 18338815437107507791", "21033648 29 17346593033316216147", "21041028 32 18412832403990086401", "21304253 13 18343023285360949673", "21304303 282 17322351975461241516", "21524375 3 16901299374792726164", "22956985 138 17757263061500117754", "2297311 6 18339653252473776926", "23366157 5 17900828459159201719", "23402539 116 18407757023619313550", "23419403 2 18191564514789090661", "23557571 272 18268988700907533670", "23558518 356 17754180777887918386", "23559900 14 18043249257410716563", "23845131 108 17259353171925986377", "283562 15 18189054213958154482", "314173 85 18341617001051085503", "3178227 256 18189636990339931339", "43471831 8 17330556956614031879", "4409770 3 18043799897586531853", "469060 322 18261968331970172880", "5104073 3 18052279555295332683", "59444896 2 17759011099724880661", "621550 34 17917714548538857110", "621550 5 17845669070587567306", "6442390 28 17405446402704922625", "69474 34 18413668024052359513", "7364860 26 18053112992938620719", "7399639 24 18130787816159118742", "81228 2 18120958121359301283", "90316 7 18335987463014868091", "9981440 41 17337271249060390810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45937, 10, -2 }, { 836, 10, -2 }, { 464, 10, -2 }, { 152, 10, -2 }, { 447, 10, -2 }, { 655, 10, -2 }, { -2, 10, -1 }, { -1009, 10, -2 }, { 253, 10, -2 }, { -25, 10, -2 }, { 63, 10, -2 }, { 36, 10, -2 }, { 91, 10, -2 }, { 72, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 949011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2645, 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, 49, 41, 52, 44, 42, 36, 27, 23, 35, 47, 17, 43, 38, 28, 15, 8, 45, 33, 51, 30, 48, 25, 40, 26, 3, 37, 50, 39, 29, 21, 34, 7, 13, 19, 12, 32, 16, 6, 31, 20, 46, 5, 14, 10, 24, 4, 22, 11, 2, 18, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "13 -0.14", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.27", "21 0.18", "22 -0.15", "23 -0.15", "3 -0.81", "4 -0.81", "41 0.4", "46 0.15", "47 0.15", "5 0.28", "51 0.15", "52 0.15", "6 0.14", "9 0.27" } }, { 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 { 64, 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 4 cation", "6 13 18 19 21 22 23 rings", "6 3 4 14 15 16 17 rings", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }