PC-Compounds ::= { { id { id cid 64763 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21 }, aid2 { 10, 11, 16, 19, 22, 47, 22, 9, 16, 36, 17, 19, 41, 20, 45, 46, 10, 11, 23, 12, 13, 14, 15, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 17, 18, 37, 38, 39, 40, 20, 21, 42, 22, 43, 44 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 16, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 21, bottom 19, below 42, 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 }, conformers { { x { { 50772, 10, -4 }, { 4797, 10, -4 }, { -15839, 10, -4 }, { -43083, 10, -4 }, { -55405, 10, -4 }, { 17116, 10, -4 }, { -18116, 10, -4 }, { -32725, 10, -4 }, { 30032, 10, -4 }, { 42399, 10, -4 }, { 32998, 10, -4 }, { 50016, 10, -4 }, { 40626, 10, -4 }, { 27782, 10, -4 }, { 3031, 10, -3 }, { 5525, 10, -4 }, { -6444, 10, -4 }, { -8218, 10, -4 }, { -21877, 10, -4 }, { -34354, 10, -4 }, { -47146, 10, -4 }, { -49166, 10, -4 }, { 3071, 10, -3 }, { 59772, 10, -4 }, { 51799, 10, -4 }, { 44386, 10, -4 }, { 50188, 10, -4 }, { 33756, 10, -4 }, { 37402, 10, -4 }, { 35592, 10, -4 }, { 22246, 10, -4 }, { 20449, 10, -4 }, { 34543, 10, -4 }, { 19534, 10, -4 }, { 34473, 10, -4 }, { 16476, 10, -4 }, { -4972, 10, -4 }, { -9701, 10, -4 }, { -16935, 10, -4 }, { 611, 10, -4 }, { -23302, 10, -4 }, { -34926, 10, -4 }, { -46925, 10, -4 }, { -55963, 10, -4 }, { -24064, 10, -4 }, { -31966, 10, -4 }, { -44327, 10, -4 } }, y { { 8786, 10, -4 }, { -2806, 10, -4 }, { 11994, 10, -4 }, { -12896, 10, -4 }, { -117, 10, -2 }, { -698, 10, -3 }, { -5048, 10, -4 }, { 27441, 10, -4 }, { -169, 10, -3 }, { -7235, 10, -4 }, { 12832, 10, -4 }, { -18351, 10, -4 }, { -10424, 10, -4 }, { 16992, 10, -4 }, { 23711, 10, -4 }, { -704, 10, -3 }, { -12508, 10, -4 }, { -27388, 10, -4 }, { 6778, 10, -4 }, { 12939, 10, -4 }, { 8765, 10, -4 }, { -6172, 10, -4 }, { -3138, 10, -4 }, { -20141, 10, -4 }, { -16243, 10, -4 }, { -27747, 10, -4 }, { -13699, 10, -4 }, { -18842, 10, -4 }, { -2359, 10, -4 }, { 20973, 10, -4 }, { 9281, 10, -4 }, { 25114, 10, -4 }, { 33336, 10, -4 }, { 25145, 10, -4 }, { 21309, 10, -4 }, { -10743, 10, -4 }, { -109, 10, -2 }, { -29421, 10, -4 }, { -31272, 10, -4 }, { -33, 10, -1 }, { -8295, 10, -4 }, { 10237, 10, -4 }, { 11566, 10, -4 }, { 13637, 10, -4 }, { 30327, 10, -4 }, { 3017, 10, -3 }, { -22594, 10, -4 } }, z { { -199, 10, -4 }, { 1898, 10, -3 }, { -11689, 10, -4 }, { -12519, 10, -4 }, { 6528, 10, -4 }, { -206, 10, -4 }, { 3874, 10, -4 }, { 2838, 10, -4 }, { 4855, 10, -4 }, { -2622, 10, -4 }, { 394, 10, -4 }, { 4197, 10, -4 }, { -17289, 10, -4 }, { -13169, 10, -4 }, { 10519, 10, -4 }, { 7461, 10, -4 }, { -197, 10, -4 }, { 239, 10, -3 }, { -2337, 10, -4 }, { 3946, 10, -4 }, { -3316, 10, -4 }, { -2439, 10, -4 }, { 15749, 10, -4 }, { -477, 10, -4 }, { 1481, 10, -3 }, { 3746, 10, -4 }, { -21609, 10, -4 }, { -18732, 10, -4 }, { -23821, 10, -4 }, { -19756, 10, -4 }, { -18572, 10, -4 }, { -12165, 10, -4 }, { 7408, 10, -4 }, { 11936, 10, -4 }, { 20376, 10, -4 }, { -9619, 10, -4 }, { -10943, 10, -4 }, { 13057, 10, -4 }, { -2985, 10, -4 }, { -847, 10, -4 }, { 11985, 10, -4 }, { 14551, 10, -4 }, { -13925, 10, -4 }, { 1019, 10, -4 }, { 7366, 10, -4 }, { -6953, 10, -4 }, { -11731, 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 "0000FCFB0000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 531935, 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 { 60953, 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 { "10366900 7 15719392819632646597", "10498660 4 18261383408816618613", "10763959 59 17385719158252245389", "11578080 2 17272278326378567546", "12166972 35 18411703175626059752", "12670546 177 17989205975244030631", "12916748 109 18410295813015257706", "13073987 5 18411134706581251202", "14251751 93 18200871786381466365", "14251764 18 18187357741179214832", "15196674 1 18409448063944313080", "15420108 30 15828069344097209930", "17844677 252 18343305846774345377", "1813 80 13614521874290478131", "18186145 218 18335979787966325948", "19489759 90 13984654859227137071", "20645477 56 18337951298309025024", "20645477 70 17274834523784208638", "21250096 35 9799687095494005137", "21524375 3 18260266321855457355", "221357 26 18272088296610269720", "23402539 116 18341044146934254031", "23557571 272 18119533390655680586", "23559900 14 18271804670493026474", "3286 77 18413105056930040708", "351380 180 18407758131693911012", "3545911 37 18410293653279658464", "474 4 17676769876519097612", "4990 188 18201440242272061774", "5104073 3 18411135814187175752", "5281201 14 18202005408507742124", "69090 78 18408039628214120894", "7495541 125 17418086663292074451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41818, 10, -2 }, { 1241, 10, -2 }, { 248, 10, -2 }, { 12, 10, -1 }, { 571, 10, -2 }, { 32, 10, -2 }, { 14, 10, -2 }, { -27, 10, -2 }, { 133, 10, -2 }, { -8, 10, -2 }, { -19, 10, -2 }, { -61, 10, -2 }, { 2, 10, -2 }, { 14, 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 { 825172, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2525, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 12, 14, 41, 67, 141, 11, 86, 100, 106, 64, 130, 33, 65, 136, 79, 122, 108, 53, 32, 151, 45, 1, 37, 40, 66, 155, 96, 56, 85, 10, 98, 83, 125, 121, 118, 6, 28, 129, 146, 103, 13, 76, 44, 135, 97, 49, 114, 119, 152, 101, 78, 154, 134, 47, 24, 138, 27, 82, 99, 35, 137, 30, 61, 17, 128, 116, 91, 113, 77, 117, 21, 29, 69, 126, 80, 144, 90, 18, 87, 3, 72, 43, 104, 62, 74, 16, 88, 31, 89, 59, 19, 133, 9, 52, 51, 54, 60, 142, 107, 38, 105, 111, 63, 39, 36, 50, 131, 15, 143, 95, 112, 71, 2, 123, 57, 48, 22, 7, 94, 46, 42, 149, 153, 109, 139, 26, 148, 150, 132, 115, 58, 4, 68, 93, 147, 102, 20, 25, 127, 5, 34, 145, 8, 140, 81, 92, 73, 70, 110, 23, 75, 120, 84, 124, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "10 0.22", "11 0.22", "16 0.57", "17 0.36", "19 0.57", "2 -0.57", "20 0.33", "21 0.06", "22 0.66", "3 -0.57", "36 0.37", "4 -0.65", "41 0.37", "45 0.36", "46 0.36", "47 0.5", "5 -0.57", "6 -0.65", "7 -0.73", "8 -0.99", "9 0.22" } }, { 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 { 88, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "3 10 12 13 hydrophobe", "3 11 14 15 hydrophobe", "3 4 5 22 anion", "4 1 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }