PC-Compounds ::= { { id { id cid 6917970 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 16, 23, 20, 24, 19, 38, 21, 39, 6, 8, 10, 7, 9, 25, 13, 26, 27, 11, 28, 29, 12, 15, 14, 30, 31, 12, 32, 33, 17, 14, 18, 16, 19, 34, 21, 20, 35, 22, 36, 20, 22, 37, 40, 41, 42, 43, 44, 45 }, order { 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, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 25, parity clockwise, 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 }, conformers { { x { { 46377, 10, -4 }, { -59264, 10, -4 }, { -45472, 10, -4 }, { 60883, 10, -4 }, { 3774, 10, -4 }, { -2406, 10, -4 }, { 4269, 10, -4 }, { -353, 10, -3 }, { -17613, 10, -4 }, { 17901, 10, -4 }, { -17447, 10, -4 }, { -24741, 10, -4 }, { 19336, 10, -4 }, { 25855, 10, -4 }, { -2486, 10, -3 }, { 39849, 10, -4 }, { -38712, 10, -4 }, { 26879, 10, -4 }, { -38776, 10, -4 }, { -45693, 10, -4 }, { 47277, 10, -4 }, { 40796, 10, -4 }, { 49995, 10, -4 }, { -64678, 10, -4 }, { -318, 10, -4 }, { 1507, 10, -4 }, { 677, 10, -4 }, { -4227, 10, -4 }, { 1642, 10, -4 }, { 22327, 10, -4 }, { 18673, 10, -4 }, { -23166, 10, -4 }, { -16683, 10, -4 }, { -1971, 10, -3 }, { -44157, 10, -4 }, { 21936, 10, -4 }, { 46457, 10, -4 }, { -55014, 10, -4 }, { 64307, 10, -4 }, { 54237, 10, -4 }, { 41284, 10, -4 }, { 57575, 10, -4 }, { -61722, 10, -4 }, { -61388, 10, -4 }, { -75583, 10, -4 } }, y { { -13892, 10, -4 }, { 41, 10, -3 }, { 22252, 10, -4 }, { 9252, 10, -4 }, { -12698, 10, -4 }, { -1098, 10, -4 }, { 11688, 10, -4 }, { -25098, 10, -4 }, { -597, 10, -4 }, { -14086, 10, -4 }, { -24232, 10, -4 }, { -11777, 10, -4 }, { 10938, 10, -4 }, { -1454, 10, -4 }, { 10701, 10, -4 }, { -197, 10, -3 }, { -11254, 10, -4 }, { 22601, 10, -4 }, { 11089, 10, -4 }, { 147, 10, -4 }, { 9702, 10, -4 }, { 21972, 10, -4 }, { -17913, 10, -4 }, { 5316, 10, -4 }, { -1829, 10, -4 }, { 20324, 10, -4 }, { 13629, 10, -4 }, { -26939, 10, -4 }, { -33689, 10, -4 }, { -22104, 10, -4 }, { -16921, 10, -4 }, { -33108, 10, -4 }, { -24243, 10, -4 }, { 19319, 10, -4 }, { -19833, 10, -4 }, { 32236, 10, -4 }, { 31142, 10, -4 }, { 20678, 10, -4 }, { 18272, 10, -4 }, { -27977, 10, -4 }, { -18157, 10, -4 }, { -11158, 10, -4 }, { -1141, 10, -4 }, { 15588, 10, -4 }, { 5226, 10, -4 } }, z { { -103, 10, -4 }, { -134, 10, -4 }, { 10076, 10, -4 }, { -3666, 10, -4 }, { -259, 10, -3 }, { 4292, 10, -4 }, { -1349, 10, -4 }, { 17, 10, -3 }, { 2944, 10, -4 }, { 1344, 10, -4 }, { -6043, 10, -4 }, { -179, 10, -3 }, { -1793, 10, -4 }, { -835, 10, -4 }, { 7093, 10, -4 }, { -1359, 10, -4 }, { -2931, 10, -4 }, { -3655, 10, -4 }, { 6053, 10, -4 }, { 973, 10, -4 }, { -3106, 10, -4 }, { -4286, 10, -4 }, { 13081, 10, -4 }, { -12386, 10, -4 }, { 15074, 10, -4 }, { 482, 10, -3 }, { -11549, 10, -4 }, { 10976, 10, -4 }, { -4277, 10, -4 }, { -4695, 10, -4 }, { 11918, 10, -4 }, { -3084, 10, -4 }, { -16991, 10, -4 }, { 1126, 10, -3 }, { -6813, 10, -4 }, { -4603, 10, -4 }, { -5687, 10, -4 }, { 904, 10, -3 }, { -4896, 10, -4 }, { 12542, 10, -4 }, { 19695, 10, -4 }, { 17171, 10, -4 }, { -20716, 10, -4 }, { -14253, 10, -4 }, { -11591, 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 "00698F5200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874659, 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 { 45737, 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 { "10411042 1 17832421999835984818", "10595046 47 18339926033740003733", "10616163 171 18269842089339941182", "10763959 59 17676486133699915877", "11578080 2 17058074752405019058", "12107183 9 18050289167742282864", "12236239 1 18408602561330460475", "12403260 363 18411980226469924809", "12788726 201 17989215819187994672", "12838862 33 18339061770435423076", "13140716 1 18409451392459169042", "13167823 11 18411139164425163618", "13533116 47 17917993841571765798", "13583140 156 17603872230059743737", "13785724 45 17833832673322856962", "14739800 52 17986942137254726616", "14767858 380 18201426009673499047", "14790565 3 18411424985792941161", "15183329 4 18412546500427099572", "15196674 1 18410576227187936551", "15420108 30 16904139426749873880", "17349148 13 18060139834043842720", "17492 89 18339928229007226206", "18335252 114 18335688430860912893", "200 152 18202563986490398113", "20028762 73 18272083855957347638", "20511986 3 18340472478635103988", "20612939 158 18334296465670904252", "20715895 44 18124033434308839801", "21033648 144 18261103127523785813", "21033648 29 16660353779966947789", "21033650 10 16915131505895548080", "21267235 1 18412555314143251907", "21421861 104 17895461567517178714", "21859007 373 17897701233036195309", "23402539 116 18201154451143271829", "23559900 14 18059290001866371808", "23569917 315 18342458114952660687", "25147074 1 18338783602583647310", "2838139 119 18115578250416261389", "300161 21 18340764931590388712", "3004659 81 18410578366793650606", "335352 9 18410577284514711390", "345986 75 17825085049179625472", "34797466 226 16558753455205144672", "34934 24 18337952406927538858", "350125 39 18411982460090224089", "3545911 37 18411422842503819285", "3680242 22 18337112250773185850", "4017518 198 17704076179899268406", "4073 2 17822579433308877770", "4214541 1 18340208582479637365", "474 4 18114467854481201849", "5104073 3 18409732880289153130", "543358 83 18408325510460124022", "59755656 215 18341902878933296700", "6328613 192 18263655107720312100", "633830 44 17531524407543026826", "67856867 119 18269269226528108608", "9709674 26 18271817864253037670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 136, 10, -1 }, { 249, 10, -2 }, { 87, 10, -2 }, { 383, 10, -2 }, { 35, 10, -2 }, { 6, 10, -2 }, { -357, 10, -2 }, { -99, 10, -2 }, { -107, 10, -2 }, { 3, 10, -2 }, { 31, 10, -2 }, { -3, 10, -2 }, { -144, 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 { 102186, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 5, 7, 4, 6, 3, 8, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.41", "11 0.14", "12 -0.14", "13 -0.14", "14 -0.14", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "3 -0.53", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.53", "5 -0.81", "6 0.41", "7 0.14", "8 0.27", "9 -0.14" } }, { 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 { 28, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "6 13 14 16 18 21 22 rings", "6 5 6 7 10 13 14 rings", "6 5 6 8 9 11 12 rings", "6 9 12 15 17 19 20 rings" } } }, count { heavy-atom 24, 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 8 } } }