PC-Compounds ::= { { 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 "2012.11.26" }, value slist { "10050765 1 18409166611028436558", "10411042 1 17833552679714185243", "10675989 125 18051125895891267952", "10937287 8 18337391535015790790", "11059048 146 18198357151823403816", "11059845 2 18192681554974402586", "11135609 187 18336253549636136101", "12107183 9 18189883250774767738", "12788726 201 18116989094979476522", "1361 2 18336826377392053493", "138480 1 17185595711240870770", "13965767 371 17895468129847379142", "14394314 77 17472710598718703965", "14466204 15 17328577324382811538", "14725015 67 18051118491704649570", "14790565 3 18195246603606344717", "14848178 96 18266736874807424148", "14849402 71 17977667507086043794", "14932702 115 18201162156558259592", "15198563 99 18267303329960555527", "15320467 1 18410855447697927964", "15439362 3 18193837046805045508", "16087824 20 18337954602194780887", "16993438 75 18334863856588699361", "18681886 176 17546718262496761995", "19302320 297 15822144024143895017", "19319366 153 17980747261099376653", "19427546 62 18120372060735525439", "19611394 137 17250905018773993882", "21133410 127 17896885344581350972", "21133410 221 17125891577830840808", "23559900 14 17762046645781779787", "245318 6 18043268871914512708", "283562 15 18262234559454968195", "3534868 343 17121120384502653509", "376196 1 17826794738084052179", "469060 322 18194416703670143707", "474 4 17904484004693516499", "6371009 1 18050835633722225448", "7288768 16 18040436576957581490", "7808743 9 18408884062092883664", "7970288 3 9908067606049244044", "9849439 229 18337941303720089416", "9961470 85 18340193099781983584", "9981440 41 18408601448643898106" } }, { 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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 "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 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 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 } } }