PC-Compound ::= { id { id cid 6262576 }, 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, 53 }, element { cl, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 13, 17, 23, 25, 11, 25, 7, 9, 11, 10, 10, 11, 12, 14, 15, 18, 13, 33, 21, 19, 34, 20, 35, 19, 20, 25, 22, 24, 36, 37, 38, 39, 40, 22, 41, 43, 26, 27, 42, 28, 29, 44, 45, 46, 47, 48, 49, 30, 50, 31, 51, 32, 52, 32, 53 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 11, right 12, rtop 33, rbottom 13, parity opposite, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -77623, 10, -4 }, { -36533, 10, -4 }, { 66984, 10, -4 }, { -4892, 10, -4 }, { 54798, 10, -4 }, { 12373, 10, -4 }, { 1353, 10, -3 }, { -7961, 10, -4 }, { 22979, 10, -4 }, { 1774, 10, -4 }, { -542, 10, -4 }, { -20844, 10, -4 }, { -29724, 10, -4 }, { 20692, 10, -4 }, { 3608, 10, -3 }, { 444, 10, -2 }, { -43848, 10, -4 }, { -1379, 10, -4 }, { 31368, 10, -4 }, { 46757, 10, -4 }, { -32386, 10, -4 }, { -41648, 10, -4 }, { 79374, 10, -4 }, { -51997, 10, -4 }, { 55534, 10, -4 }, { 90893, 10, -4 }, { 79508, 10, -4 }, { -59938, 10, -4 }, { -52048, 10, -4 }, { -67852, 10, -4 }, { -59963, 10, -4 }, { -67865, 10, -4 }, { -25266, 10, -4 }, { 10788, 10, -4 }, { 38161, 10, -4 }, { -4994, 10, -4 }, { -9058, 10, -4 }, { 7586, 10, -4 }, { 29377, 10, -4 }, { 56785, 10, -4 }, { -28298, 10, -4 }, { 80245, 10, -4 }, { -46074, 10, -4 }, { 100571, 10, -4 }, { 90461, 10, -4 }, { 9026, 10, -3 }, { 89256, 10, -4 }, { 71983, 10, -4 }, { 77393, 10, -4 }, { -6015, 10, -3 }, { -46029, 10, -4 }, { -7396, 10, -3 }, { -59874, 10, -4 } }, y { { -40399, 10, -4 }, { 1002, 10, -3 }, { -13943, 10, -4 }, { 3958, 10, -4 }, { -30514, 10, -4 }, { 16873, 10, -4 }, { 29528, 10, -4 }, { 26265, 10, -4 }, { 7998, 10, -4 }, { 35134, 10, -4 }, { 13934, 10, -4 }, { 28515, 10, -4 }, { 19177, 10, -4 }, { -5806, 10, -4 }, { 12759, 10, -4 }, { -9913, 10, -4 }, { 2959, 10, -4 }, { 48816, 10, -4 }, { -14732, 10, -4 }, { 3833, 10, -4 }, { 18277, 10, -4 }, { 7651, 10, -4 }, { -18318, 10, -4 }, { -7493, 10, -4 }, { -19215, 10, -4 }, { -11671, 10, -4 }, { -15027, 10, -4 }, { -15391, 10, -4 }, { -9852, 10, -4 }, { -25551, 10, -4 }, { -20011, 10, -4 }, { -27861, 10, -4 }, { 38018, 10, -4 }, { -10026, 10, -4 }, { 23426, 10, -4 }, { 5502, 10, -3 }, { 48237, 10, -4 }, { 5343, 10, -3 }, { -25413, 10, -4 }, { 7881, 10, -4 }, { 24373, 10, -4 }, { -29162, 10, -4 }, { 3991, 10, -4 }, { -14928, 10, -4 }, { -14069, 10, -4 }, { -762, 10, -4 }, { -17341, 10, -4 }, { -20669, 10, -4 }, { -4405, 10, -4 }, { -13845, 10, -4 }, { -3958, 10, -4 }, { -31592, 10, -4 }, { -21701, 10, -4 } }, z { { -14296, 10, -4 }, { -44, 10, -3 }, { -4988, 10, -4 }, { 6611, 10, -4 }, { 5345, 10, -4 }, { -3522, 10, -4 }, { -923, 10, -3 }, { -2092, 10, -4 }, { -2574, 10, -4 }, { -8461, 10, -4 }, { 1189, 10, -4 }, { 378, 10, -4 }, { 6719, 10, -4 }, { -2833, 10, -4 }, { -1344, 10, -4 }, { -654, 10, -4 }, { 8577, 10, -4 }, { -13452, 10, -4 }, { -1876, 10, -4 }, { -389, 10, -4 }, { 20047, 10, -4 }, { 21318, 10, -4 }, { 696, 10, -4 }, { 3061, 10, -4 }, { 334, 10, -4 }, { -6686, 10, -4 }, { 15547, 10, -4 }, { 11431, 10, -4 }, { -10721, 10, -4 }, { 6071, 10, -4 }, { -16081, 10, -4 }, { -7685, 10, -4 }, { -2488, 10, -4 }, { -4219, 10, -4 }, { -102, 10, -3 }, { -5208, 10, -4 }, { -21213, 10, -4 }, { -17683, 10, -4 }, { -2225, 10, -4 }, { 691, 10, -4 }, { 27984, 10, -4 }, { -711, 10, -4 }, { 30475, 10, -4 }, { -2756, 10, -4 }, { -17364, 10, -4 }, { -5889, 10, -4 }, { 19966, 10, -4 }, { 21133, 10, -4 }, { 17216, 10, -4 }, { 22189, 10, -4 }, { -17595, 10, -4 }, { 12732, 10, -4 }, { -26819, 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 "005F8F3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1026808, 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 { 45674, 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 { "10100884 174 18412258471753483754", "10258705 36 17773329937571420606", "10577160 103 15864362367462026044", "10622 236 18341331189022016901", "10815517 723 18131342025295034382", "10917259 128 11747208117765662622", "10930396 42 15052017862825507971", "11211813 128 18342460314766420598", "11409948 35 18122065575891525195", "11410812 94 16226314929473442022", "11475781 23 10953744374855050442", "11476731 50 18341891931294014534", "11497681 19 18412266138622716468", "11607047 403 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2 18196963121921055017", "6376802 137 18060425724531790923", "6431902 208 18261680280934386043", "6636798 310 17203612623113654667", "6712543 237 15913338996372592879", "7970288 3 18408604764432723843", "9511036 111 17202468065811058175", "9555976 147 17703525298091454297", "96874 4 18200311147611586823", "9953998 17 17632580405651734491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62698, 10, -2 }, { 2436, 10, -2 }, { 503, 10, -2 }, { 143, 10, -2 }, { 2103, 10, -2 }, { 288, 10, -2 }, { 38, 10, -2 }, { -3559, 10, -2 }, { -49, 10, -2 }, { -42, 10, -1 }, { -21, 10, -1 }, { -192, 10, -2 }, { 14, 10, -2 }, { -344, 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 { 136582, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 344, 10, 0 } } } } }, 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, 38, 39, 30, 36, 16, 8, 46, 40, 15, 37, 43, 22, 6, 28, 11, 34, 20, 42, 24, 4, 41, 19, 23, 3, 10, 44, 25, 7, 47, 48, 35, 9, 32, 14, 2, 33, 21, 18, 45, 27, 5, 12, 31, 29, 13, 26, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.18", "10 0.37", "11 0.62", "12 -0.11", "13 0.09", "14 -0.15", "15 -0.15", "16 0.09", "17 0.09", "18 0.06", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "24 0.05", "25 0.63", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "32 0.18", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "43 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.11", "7 -0.51", "8 0.03", "9 0.12" } }, { 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 { 62, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 23 26 27 hydrophobe", "5 2 13 17 21 22 rings", "5 6 7 8 10 11 rings", "6 24 28 29 30 31 32 rings", "6 9 14 15 16 19 20 rings" } } }, count { heavy-atom 32, 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 1 } }