PC-Compounds ::= { { id { id cid 16189657 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, o, 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, c, c, h, h, h, h, h, h, 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, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 31, 18, 19, 20, 32, 35, 32, 10, 11, 15, 18, 19, 23, 20, 21, 45, 12, 17, 20, 13, 14, 36, 13, 18, 37, 19, 38, 16, 39, 40, 16, 41, 42, 43, 44, 21, 22, 24, 25, 46, 27, 26, 28, 26, 29, 47, 30, 32, 48, 49, 50, 51, 52, 53, 31, 33, 34, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 17, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 14, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 19, bottom 12, below 38, parity counterclockwise, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -16761, 10, -4 }, { 2998, 10, -4 }, { -19425, 10, -4 }, { 36202, 10, -4 }, { -47699, 10, -4 }, { -41008, 10, -4 }, { 19173, 10, -4 }, { -11094, 10, -4 }, { 43599, 10, -4 }, { 21119, 10, -4 }, { 9909, 10, -4 }, { 9527, 10, -4 }, { 639, 10, -4 }, { 4047, 10, -4 }, { 13121, 10, -4 }, { 7912, 10, -4 }, { 25101, 10, -4 }, { 256, 10, -4 }, { -11351, 10, -4 }, { 34327, 10, -4 }, { 38257, 10, -4 }, { 17939, 10, -4 }, { -21385, 10, -4 }, { 44664, 10, -4 }, { 24153, 10, -4 }, { 37428, 10, -4 }, { -34935, 10, -4 }, { 58725, 10, -4 }, { 16554, 10, -4 }, { -41611, 10, -4 }, { -32908, 10, -4 }, { -41249, 10, -4 }, { -56222, 10, -4 }, { -35804, 10, -4 }, { -54197, 10, -4 }, { 15647, 10, -4 }, { 13045, 10, -4 }, { -3075, 10, -4 }, { 8585, 10, -4 }, { -6737, 10, -4 }, { 4701, 10, -4 }, { 20415, 10, -4 }, { -562, 10, -4 }, { 15808, 10, -4 }, { 53016, 10, -4 }, { 77, 10, -2 }, { 42039, 10, -4 }, { 65437, 10, -4 }, { 59625, 10, -4 }, { 62177, 10, -4 }, { 11969, 10, -4 }, { 8652, 10, -4 }, { 23135, 10, -4 }, { -58541, 10, -4 }, { -59958, 10, -4 }, { -61834, 10, -4 }, { -42225, 10, -4 }, { -26753, 10, -4 }, { -40988, 10, -4 }, { -58727, 10, -4 }, { -46907, 10, -4 }, { -62079, 10, -4 } }, y { { 23842, 10, -4 }, { 1076, 10, -3 }, { -20265, 10, -4 }, { -24567, 10, -4 }, { -10437, 10, -4 }, { -14944, 10, -4 }, { -20305, 10, -4 }, { -1983, 10, -4 }, { -3744, 10, -4 }, { -9713, 10, -4 }, { -30192, 10, -4 }, { -10932, 10, -4 }, { -22238, 10, -4 }, { -37787, 10, -4 }, { -16462, 10, -4 }, { -29653, 10, -4 }, { 4037, 10, -4 }, { 897, 10, -4 }, { -14996, 10, -4 }, { -14037, 10, -4 }, { 6844, 10, -4 }, { 13567, 10, -4 }, { 737, 10, -3 }, { 1869, 10, -3 }, { 25663, 10, -4 }, { 28198, 10, -4 }, { 5723, 10, -4 }, { 21402, 10, -4 }, { 36006, 10, -4 }, { 18148, 10, -4 }, { 28819, 10, -4 }, { -7239, 10, -4 }, { 19471, 10, -4 }, { 43244, 10, -4 }, { -23187, 10, -4 }, { -37199, 10, -4 }, { -13481, 10, -4 }, { -28503, 10, -4 }, { -47743, 10, -4 }, { -39344, 10, -4 }, { -9574, 10, -4 }, { -11976, 10, -4 }, { -28218, 10, -4 }, { -34859, 10, -4 }, { -3874, 10, -4 }, { 11712, 10, -4 }, { 37682, 10, -4 }, { 13832, 10, -4 }, { 21357, 10, -4 }, { 3117, 10, -3 }, { 43144, 10, -4 }, { 31467, 10, -4 }, { 41454, 10, -4 }, { 18141, 10, -4 }, { 29286, 10, -4 }, { 11995, 10, -4 }, { 44927, 10, -4 }, { 49238, 10, -4 }, { 47093, 10, -4 }, { -24268, 10, -4 }, { -31217, 10, -4 }, { -2372, 10, -3 } }, z { { -4178, 10, -4 }, { -21245, 10, -4 }, { 5218, 10, -4 }, { -16577, 10, -4 }, { 8605, 10, -4 }, { -12854, 10, -4 }, { 6861, 10, -4 }, { -7141, 10, -4 }, { -9118, 10, -4 }, { -3263, 10, -4 }, { 991, 10, -4 }, { -1342, 10, -3 }, { -8179, 10, -4 }, { 12793, 10, -4 }, { 19611, 10, -4 }, { 25083, 10, -4 }, { 1706, 10, -4 }, { -14535, 10, -4 }, { -2303, 10, -4 }, { -10638, 10, -4 }, { -1963, 10, -4 }, { 8799, 10, -4 }, { -4863, 10, -4 }, { 1181, 10, -4 }, { 12116, 10, -4 }, { 8344, 10, -4 }, { -301, 10, -3 }, { -287, 10, -3 }, { 1974, 10, -3 }, { -1002, 10, -4 }, { -1395, 10, -4 }, { -3146, 10, -4 }, { 126, 10, -3 }, { 236, 10, -4 }, { 9154, 10, -4 }, { -5211, 10, -4 }, { -23496, 10, -4 }, { -16381, 10, -4 }, { 13577, 10, -4 }, { 12071, 10, -4 }, { 18479, 10, -4 }, { 26427, 10, -4 }, { 31858, 10, -4 }, { 30636, 10, -4 }, { -1285, 10, -3 }, { 11826, 10, -4 }, { 11014, 10, -4 }, { 1317, 10, -4 }, { -13782, 10, -4 }, { 686, 10, -4 }, { 12826, 10, -4 }, { 25817, 10, -4 }, { 26595, 10, -4 }, { 11878, 10, -4 }, { -1836, 10, -4 }, { -4445, 10, -4 }, { 8949, 10, -4 }, { 1685, 10, -4 }, { -8609, 10, -4 }, { 19043, 10, -4 }, { 7724, 10, -4 }, { 1588, 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 "00F708D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1168924, 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 { 61755, 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 { "10006869 2 18336251427842955947", "10165383 225 18187654553099264844", "1100329 8 17977944583958000242", "11578080 2 17606380091513338525", "12633257 1 17905315239758106961", "12788726 201 17319035105510381610", "13140716 1 18263359200819432598", "13224815 77 18409444748677700399", "13402501 40 18268430307582409368", "13583140 156 18341330007726987469", "13878862 14 17684347483304837941", "14787075 74 18268427008931104749", "14955137 171 18120076296503601826", "15082195 135 17843942798867034685", "15238133 3 17833546795460315800", "18608769 82 18268153230398631777", "20691752 17 17530685368391211918", "21033648 29 18340482378171108097", "22393880 68 18338237042272296293", "23559900 14 17839459986554497751", "350125 39 18341334482455363644", "35225 105 17388795742358433720", "392239 28 18336267967645429411", "469060 322 17240480330034001335", "5081480 168 16699523821250521524", "5104073 3 18335704910164864451", "5252454 2 17972041344646513589", "5265222 85 17908432699590966964", "57527295 17 18337965489298534198", "5776283 40 18125447660013935328", "6086070 43 17906432347893541821", "6442390 28 18333732442170954574", "7097593 13 17611452048394684379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67984, 10, -2 }, { 1031, 10, -2 }, { 5, 10, 0 }, { 165, 10, -2 }, { 522, 10, -2 }, { 107, 10, -2 }, { -42, 10, -2 }, { 536, 10, -2 }, { 43, 10, -2 }, { 56, 10, -2 }, { -21, 10, -1 }, { -87, 10, -2 }, { -7, 10, -1 }, { 125, 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 { 1512915, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3679, 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, 10, 6, 5, 13, 11, 3, 8, 12, 2, 7, 9, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.47", "11 0.27", "12 0.06", "13 0.06", "15 0.27", "17 -0.14", "18 0.57", "19 0.57", "2 -0.57", "20 0.57", "21 0.12", "22 -0.15", "23 0.1", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.09", "28 0.14", "29 0.14", "3 -0.57", "30 -0.18", "31 -0.14", "32 0.81", "33 0.18", "34 0.18", "35 0.28", "4 -0.57", "45 0.37", "46 0.15", "47 0.15", "5 -0.43", "6 -0.57", "7 -0.81", "8 -0.18", "9 -0.55" } }, { 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 { 4, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 1 23 27 30 31 rings", "5 7 10 11 12 13 rings", "5 7 11 14 15 16 rings", "5 8 12 13 18 19 rings", "5 9 10 17 20 21 rings", "6 17 21 22 24 25 26 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }