PC-Compounds ::= { { id { id cid 25237207 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 22, 25, 15, 9, 10, 5, 15, 39, 23, 27, 29, 8, 9, 13, 11, 15, 14, 11, 12, 30, 16, 17, 18, 31, 19, 32, 20, 33, 21, 34, 19, 35, 36, 22, 37, 22, 38, 24, 40, 26, 27, 41, 42, 43, 28, 44, 45, 29, 46, 47 }, order { single, single, double, single, double, single, single, single, double, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 23, rtop 24, rbottom 40, 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, 47 }, conformers { { x { { 5867, 10, -3 }, { -16695, 10, -4 }, { 28588, 10, -4 }, { -19636, 10, -4 }, { -32573, 10, -4 }, { -71566, 10, -4 }, { 7027, 10, -4 }, { 1847, 10, -4 }, { 20638, 10, -4 }, { 23198, 10, -4 }, { 10014, 10, -4 }, { 32358, 10, -4 }, { -982, 10, -4 }, { 25779, 10, -4 }, { -12085, 10, -4 }, { 29779, 10, -4 }, { 43784, 10, -4 }, { 4421, 10, -4 }, { 17818, 10, -4 }, { 38625, 10, -4 }, { 52631, 10, -4 }, { 50052, 10, -4 }, { -38475, 10, -4 }, { -52564, 10, -4 }, { 70157, 10, -4 }, { -60121, 10, -4 }, { -58699, 10, -4 }, { -73394, 10, -4 }, { -78596, 10, -4 }, { 6185, 10, -4 }, { -11522, 10, -4 }, { 36244, 10, -4 }, { 20959, 10, -4 }, { 45936, 10, -4 }, { -1802, 10, -4 }, { 22115, 10, -4 }, { 36569, 10, -4 }, { 61303, 10, -4 }, { -15776, 10, -4 }, { -33226, 10, -4 }, { 759, 10, -2 }, { 76672, 10, -4 }, { 67364, 10, -4 }, { -55912, 10, -4 }, { -53339, 10, -4 }, { -79475, 10, -4 }, { -88894, 10, -4 } }, y { { -39588, 10, -4 }, { 17013, 10, -4 }, { 15553, 10, -4 }, { 2448, 10, -4 }, { 107, 10, -4 }, { -25372, 10, -4 }, { 25647, 10, -4 }, { 1312, 10, -3 }, { 2642, 10, -3 }, { 3648, 10, -4 }, { 1904, 10, -4 }, { -7507, 10, -4 }, { 37193, 10, -4 }, { 38866, 10, -4 }, { 1118, 10, -3 }, { -18352, 10, -4 }, { -7439, 10, -4 }, { 49514, 10, -4 }, { 50348, 10, -4 }, { -29129, 10, -4 }, { -18216, 10, -4 }, { -29059, 10, -4 }, { -841, 10, -3 }, { -12257, 10, -4 }, { -38871, 10, -4 }, { -6823, 10, -4 }, { -21408, 10, -4 }, { -10653, 10, -4 }, { -19877, 10, -4 }, { -786, 10, -3 }, { 36918, 10, -4 }, { 39785, 10, -4 }, { -1858, 10, -3 }, { 915, 10, -4 }, { 58412, 10, -4 }, { 59919, 10, -4 }, { -37546, 10, -4 }, { -17521, 10, -4 }, { -2332, 10, -4 }, { -13228, 10, -4 }, { -4806, 10, -3 }, { -30514, 10, -4 }, { -38618, 10, -4 }, { 401, 10, -4 }, { -26006, 10, -4 }, { -655, 10, -3 }, { -23193, 10, -4 } }, z { { 1593, 10, -4 }, { -17567, 10, -4 }, { 3575, 10, -4 }, { 186, 10, -4 }, { -3062, 10, -4 }, { 9906, 10, -4 }, { -165, 10, -4 }, { -3716, 10, -4 }, { 3462, 10, -4 }, { 81, 10, -4 }, { -361, 10, -3 }, { 458, 10, -4 }, { -17, 10, -3 }, { 699, 10, -3 }, { -7625, 10, -4 }, { 8844, 10, -4 }, { -7542, 10, -4 }, { 3401, 10, -4 }, { 6985, 10, -4 }, { 9229, 10, -4 }, { -7156, 10, -4 }, { 123, 10, -3 }, { 468, 10, -3 }, { 2733, 10, -4 }, { -6841, 10, -4 }, { -7597, 10, -4 }, { 11136, 10, -4 }, { -9186, 10, -4 }, { -251, 10, -4 }, { -6437, 10, -4 }, { -2786, 10, -4 }, { 9839, 10, -4 }, { 15203, 10, -4 }, { -14165, 10, -4 }, { 3416, 10, -4 }, { 9792, 10, -4 }, { 15786, 10, -4 }, { -13634, 10, -4 }, { 8275, 10, -4 }, { 13142, 10, -4 }, { -5268, 10, -4 }, { -4066, 10, -4 }, { -17429, 10, -4 }, { -14534, 10, -4 }, { 19383, 10, -4 }, { -17166, 10, -4 }, { -1061, 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 "018116D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1040606, 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 { 50786, 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 18410573955156291253", "10319688 140 18337956804599952044", "10411042 1 18339923719206103910", "10951579 204 17024002945109140567", "11227688 84 18124580994946294079", "11297750 10 18333723603123394589", "114674 6 18115582785025558450", "117089 54 18196943162659423902", "12107183 9 18270694065286764649", "12293681 160 12252193939330683854", "12342043 65 18260263071255960237", "131258 43 18339935823036030548", "13248334 5 18267867374994097048", "13533116 47 18338801242694268369", "13540713 4 18263906813466635621", "1361 4 17980196711086934303", "13631057 29 18189618233849049002", "13692115 27 18201728301381006540", "13782708 43 18186513315938190767", "13785724 45 18341899562833447797", "13911852 28 18411418388849502263", "13955234 65 18197496444377068113", "14068700 675 18131073701523507979", "15351339 4 17677606458570767362", "15400415 2 17474387354336639009", "15927050 60 17908986852417092230", "16096371 109 17914043463549368737", "16990366 60 18334570239935453186", "16992752 21 18268158565718873606", "17492 89 18411981386496340185", "20165401 70 18341611590305552407", "20505436 4 17414157137594777349", "20775438 99 18047740787552809747", "21033650 10 16153699874666665501", "21049683 271 18335989757092361796", "21130935 74 18193846062664853195", "21133410 32 16300394576955855522", "2132832 1 18131360708829734505", "21344244 78 18130213952087143865", "21703447 108 18337945787966932441", "21716022 299 18261410944173753020", "22033318 11 17986699059528073121", "22311459 1 18267865180234108280", "22899556 105 18267322975784487262", "23559900 14 18337387249287178683", "23845131 108 17475228484377995777", "244849 19 18116407376482968285", "24893989 43 17700138991003732175", "249999 5 18196650911260880137", "255183 451 18341897376805864270", "3178227 256 18194395817719313120", "32027 91 18409164454928181507", "3421961 26 18410572933053632569", "3627633 1 18194683666163675164", "4073 2 17974570509849272803", "4144715 1 18115026441929479577", "437815 12 18335701620394176903", "46194498 28 17603862359702950804", "465052 167 18342460330875450566", "5309563 4 18339359656545410274", "636775 8 18268437824646304566", "6695519 79 17188151513609489209", "6697151 62 18195782173153524661", "70251023 43 18408605851011925296", "77188 2 18411699872532939012", "7970288 3 18339078181653543902", "86090 222 17604146034140838435", "8863177 126 18334293201923280695", "9658208 31 17243824954518104885", "9962374 69 18270952566035230135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56514, 10, -2 }, { 1842, 10, -2 }, { 671, 10, -2 }, { 101, 10, -2 }, { 3153, 10, -2 }, { 68, 10, -1 }, { 8, 10, -2 }, { -3095, 10, -2 }, { 63, 10, -2 }, { -1034, 10, -2 }, { -146, 10, -2 }, { 44, 10, -2 }, { -15, 10, -2 }, { 174, 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 { 125168, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3008, 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, 17, 9, 24, 25, 14, 13, 15, 7, 22, 10, 19, 4, 6, 20, 3, 12, 23, 8, 16, 5, 2, 18, 21, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.31", "11 -0.15", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.3", "24 0.09", "25 0.28", "26 -0.15", "27 0.16", "28 -0.15", "29 0.16", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.37", "40 0.06", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.51", "6 -0.62", "8 0.09", "9 0.31" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 12 16 17 20 21 22 rings", "6 3 7 8 9 10 11 rings", "6 6 24 26 27 28 29 rings", "6 7 9 13 14 18 19 rings" } } }, count { heavy-atom 29, 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 2 } } }