PC-Compound ::= { id { id cid 46942834 }, 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 { o, o, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 30, 26, 31, 27, 28, 8, 9, 11, 8, 16, 12, 28, 39, 12, 14, 16, 11, 13, 15, 32, 13, 33, 17, 18, 19, 20, 34, 23, 35, 24, 36, 21, 37, 25, 38, 26, 23, 24, 27, 40, 41, 26, 42, 29, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { -198, 10, -2 }, { -44763, 10, -4 }, { 68617, 10, -4 }, { -4308, 10, -3 }, { 536, 10, -3 }, { 8838, 10, -4 }, { -20618, 10, -4 }, { -395, 10, -4 }, { 18958, 10, -4 }, { -15438, 10, -4 }, { -1948, 10, -4 }, { -14646, 10, -4 }, { -21808, 10, -4 }, { 28727, 10, -4 }, { -23097, 10, -4 }, { 20821, 10, -4 }, { 37864, 10, -4 }, { 29027, 10, -4 }, { -17814, 10, -4 }, { -35629, 10, -4 }, { -25063, 10, -4 }, { 47597, 10, -4 }, { 47297, 10, -4 }, { 38462, 10, -4 }, { -42879, 10, -4 }, { -37596, 10, -4 }, { 57438, 10, -4 }, { -34273, 10, -4 }, { 54262, 10, -4 }, { -6937, 10, -4 }, { -57483, 10, -4 }, { 3751, 10, -4 }, { -32538, 10, -4 }, { 3018, 10, -3 }, { 37757, 10, -4 }, { 2208, 10, -3 }, { -8248, 10, -4 }, { -3996, 10, -3 }, { -1462, 10, -3 }, { 54306, 10, -4 }, { 38564, 10, -4 }, { -52512, 10, -4 }, { -36688, 10, -4 }, { 57239, 10, -4 }, { 43615, 10, -4 }, { 5979, 10, -3 }, { -7131, 10, -4 }, { 752, 10, -4 }, { -4266, 10, -4 }, { -56532, 10, -4 }, { -64384, 10, -4 }, { -61787, 10, -4 } }, y { { 4026, 10, -3 }, { 40565, 10, -4 }, { 19506, 10, -4 }, { -37573, 10, -4 }, { -18749, 10, -4 }, { -4079, 10, -3 }, { -44223, 10, -4 }, { -3139, 10, -3 }, { -20548, 10, -4 }, { -7365, 10, -4 }, { -6915, 10, -4 }, { -31979, 10, -4 }, { -20573, 10, -4 }, { -9933, 10, -4 }, { 522, 10, -3 }, { -34142, 10, -4 }, { -9502, 10, -4 }, { -112, 10, -4 }, { 16966, 10, -4 }, { 537, 10, -3 }, { 28859, 10, -4 }, { 10577, 10, -4 }, { 754, 10, -4 }, { 10143, 10, -4 }, { 17262, 10, -4 }, { 29008, 10, -4 }, { 21262, 10, -4 }, { -46073, 10, -4 }, { 35006, 10, -4 }, { 39247, 10, -4 }, { 39861, 10, -4 }, { 2234, 10, -4 }, { -19958, 10, -4 }, { -39543, 10, -4 }, { -17051, 10, -4 }, { -333, 10, -4 }, { 16473, 10, -4 }, { -3515, 10, -4 }, { -52421, 10, -4 }, { 954, 10, -4 }, { 17577, 10, -4 }, { 16646, 10, -4 }, { -56816, 10, -4 }, { 35323, 10, -4 }, { 3728, 10, -3 }, { 42605, 10, -4 }, { 32738, 10, -4 }, { 36306, 10, -4 }, { 4926, 10, -3 }, { 37091, 10, -4 }, { 3331, 10, -3 }, { 49926, 10, -4 } }, z { { 8832, 10, -4 }, { -3382, 10, -4 }, { -7406, 10, -4 }, { 1577, 10, -4 }, { 359, 10, -4 }, { 1635, 10, -4 }, { 191, 10, -3 }, { 1112, 10, -4 }, { 413, 10, -4 }, { -236, 10, -4 }, { -316, 10, -4 }, { 1181, 10, -4 }, { 537, 10, -4 }, { -239, 10, -4 }, { -1043, 10, -4 }, { 1207, 10, -4 }, { -10771, 10, -4 }, { 9662, 10, -4 }, { 4317, 10, -4 }, { -7169, 10, -4 }, { 3554, 10, -4 }, { -1503, 10, -4 }, { -11404, 10, -4 }, { 903, 10, -3 }, { -7931, 10, -4 }, { -257, 10, -3 }, { -216, 10, -3 }, { 2052, 10, -4 }, { 3634, 10, -4 }, { 14913, 10, -4 }, { -9796, 10, -4 }, { -1284, 10, -4 }, { 915, 10, -4 }, { 1503, 10, -4 }, { -18597, 10, -4 }, { 18027, 10, -4 }, { 9376, 10, -4 }, { -11681, 10, -4 }, { 2373, 10, -4 }, { -19709, 10, -4 }, { 16952, 10, -4 }, { -12876, 10, -4 }, { 2685, 10, -4 }, { 14142, 10, -4 }, { 2624, 10, -4 }, { -1971, 10, -4 }, { 23722, 10, -4 }, { 7684, 10, -4 }, { 18454, 10, -4 }, { -20351, 10, -4 }, { -437, 10, -3 }, { -953, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4A7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1169982, 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 { 50866, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10050765 1 18412263939578848846", "10411042 1 17834956365220831259", "10675989 125 18049728712965108080", "10937287 8 18339923826258675910", "11059048 146 18190727833911794472", "11059845 2 18196403431899201914", "11135609 187 18341061812768641861", "12107183 9 18199201736374220922", "12788726 201 18127980702274230442", "1361 2 18340488983768161525", "138480 1 17185876640756734834", "13965767 371 17917156104079443142", "14394314 77 17475222506046802269", "14466204 15 17331125403925476754", "14725015 67 18049736117825726306", "14790565 3 18193838382614234125", "14848178 96 18266463298275570836", "14849402 71 17979071914147195538", "14932702 115 18187922829674026376", "15198563 99 18265896844135226023", "15320467 1 18410575102297616156", "15439362 3 18195247939266814212", "16087824 20 18339360761602589399", "16993438 75 18342451504727602913", "18681886 176 17545330030282446987", "19302320 297 15811421230246458385", "19319366 153 17975992161072054285", "19427546 62 18124597737324139071", "19611394 137 17264682522240285082", "21133410 127 17915738889506158140", "21133410 221 17101465587712105832", "23559900 14 17762347211888121163", "245318 6 18057585737373835588", "283562 15 18270965613792687619", "3534868 343 17106236780928754245", "376196 1 17841714307714088147", "469060 322 18194668281379506907", "474 4 17908140228748222675", "6371009 1 18121795090579921376", "7288768 16 18060418031833925810", "7808743 9 18412546488080365264", "7970288 3 8538973319328606764", "9849439 229 18339374057565394760", "9961470 85 18337122262589853024", "9981440 41 18412829100917467898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 124, 10, -1 }, { 76, 10, -1 }, { 95, 10, -2 }, { 1078, 10, -2 }, { 239, 10, -2 }, { -2, 10, -2 }, { -1405, 10, -2 }, { 339, 10, -2 }, { -843, 10, -2 }, { -111, 10, -2 }, { 23, 10, -2 }, { -6, 10, -1 }, { 102, 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 { 1324716, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 323, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 8, 6, 5, 10, 4, 3, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.36", "10 -0.03", "11 -0.18", "12 0.15", "13 -0.15", "14 0.05", "15 0.03", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.42", "28 0.57", "29 0.06", "3 -0.57", "30 0.28", "31 0.28", "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 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.06", "5 0.33", "6 -0.57", "7 -0.54", "8 0.14", "9 -0.2" } }, { 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 { 7, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 5 6 8 cation", "5 5 6 8 9 16 rings", "6 14 17 18 22 23 24 rings", "6 15 19 20 21 25 26 rings", "6 5 8 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 4 } }