PC-Compound ::= { id { id cid 4117422 }, 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 }, element { f, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 23, 12, 14, 19, 8, 11, 12, 14, 16, 41, 19, 22, 48, 9, 30, 31, 10, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 40, 17, 18, 19, 42, 43, 20, 44, 21, 45, 23, 46, 23, 47, 25, 26, 27, 28, 29, 27, 49, 28, 50, 51, 52, 53, 54, 55 }, order { single, double, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 53, 54, 55 }, conformers { { x { { -69492, 10, -4 }, { -33351, 10, -4 }, { -1199, 10, -4 }, { 26294, 10, -4 }, { -22622, 10, -4 }, { 10658, 10, -4 }, { 43805, 10, -4 }, { -21422, 10, -4 }, { -29669, 10, -4 }, { -28635, 10, -4 }, { -12917, 10, -4 }, { -32258, 10, -4 }, { -37422, 10, -4 }, { -732, 10, -4 }, { -42065, 10, -4 }, { 2362, 10, -3 }, { -39171, 10, -4 }, { -54033, 10, -4 }, { 31144, 10, -4 }, { -48472, 10, -4 }, { -63335, 10, -4 }, { 53478, 10, -4 }, { -60553, 10, -4 }, { 72777, 10, -4 }, { 65793, 10, -4 }, { 5079, 10, -3 }, { 7545, 10, -3 }, { 60446, 10, -4 }, { 83094, 10, -4 }, { -10838, 10, -4 }, { -24595, 10, -4 }, { -26324, 10, -4 }, { -40185, 10, -4 }, { -31676, 10, -4 }, { -18224, 10, -4 }, { -10311, 10, -4 }, { -17285, 10, -4 }, { -34481, 10, -4 }, { -3652, 10, -3 }, { -47948, 10, -4 }, { 10019, 10, -4 }, { 22401, 10, -4 }, { 29153, 10, -4 }, { -29783, 10, -4 }, { -56316, 10, -4 }, { -46311, 10, -4 }, { -72749, 10, -4 }, { 4637, 10, -3 }, { 68006, 10, -4 }, { 4155, 10, -3 }, { 85012, 10, -4 }, { 5825, 10, -3 }, { 8183, 10, -3 }, { 82347, 10, -4 }, { 93206, 10, -4 } }, y { { -20776, 10, -4 }, { 26016, 10, -4 }, { 17707, 10, -4 }, { 465, 10, -4 }, { 868, 10, -3 }, { 22019, 10, -4 }, { 13027, 10, -4 }, { -5189, 10, -4 }, { -8773, 10, -4 }, { -23597, 10, -4 }, { 17861, 10, -4 }, { 1416, 10, -3 }, { -26996, 10, -4 }, { 18962, 10, -4 }, { 4941, 10, -4 }, { 24137, 10, -4 }, { -1194, 10, -4 }, { 2564, 10, -4 }, { 10978, 10, -4 }, { -9921, 10, -4 }, { -6164, 10, -4 }, { 32, 10, -2 }, { -12407, 10, -4 }, { -16409, 10, -4 }, { 6697, 10, -4 }, { -1008, 10, -3 }, { -3114, 10, -4 }, { -19891, 10, -4 }, { -26902, 10, -4 }, { -7524, 10, -4 }, { -11447, 10, -4 }, { -2725, 10, -4 }, { -619, 10, -3 }, { -29748, 10, -4 }, { -26135, 10, -4 }, { 14287, 10, -4 }, { 27862, 10, -4 }, { -21201, 10, -4 }, { -37621, 10, -4 }, { -2489, 10, -3 }, { 22826, 10, -4 }, { 28309, 10, -4 }, { 31168, 10, -4 }, { 689, 10, -4 }, { 744, 10, -3 }, { -14782, 10, -4 }, { -8087, 10, -4 }, { 22507, 10, -4 }, { 17018, 10, -4 }, { -13699, 10, -4 }, { -278, 10, -4 }, { -30225, 10, -4 }, { -31195, 10, -4 }, { -34943, 10, -4 }, { -22763, 10, -4 } }, z { { 24054, 10, -4 }, { 4562, 10, -4 }, { 7763, 10, -4 }, { -8941, 10, -4 }, { -7304, 10, -4 }, { -11756, 10, -4 }, { 523, 10, -4 }, { -1086, 10, -3 }, { -23178, 10, -4 }, { -26836, 10, -4 }, { -13364, 10, -4 }, { 1456, 10, -4 }, { -38774, 10, -4 }, { -4448, 10, -4 }, { 7403, 10, -4 }, { -5722, 10, -4 }, { 19492, 10, -4 }, { 821, 10, -4 }, { -4884, 10, -4 }, { 2514, 10, -3 }, { 6468, 10, -4 }, { 2773, 10, -4 }, { 18627, 10, -4 }, { 7261, 10, -4 }, { 8281, 10, -4 }, { -498, 10, -4 }, { 10527, 10, -4 }, { 1748, 10, -4 }, { 9665, 10, -4 }, { -12551, 10, -4 }, { -2463, 10, -4 }, { -31701, 10, -4 }, { -21601, 10, -4 }, { -18287, 10, -4 }, { -29137, 10, -4 }, { -23378, 10, -4 }, { -14299, 10, -4 }, { -47583, 10, -4 }, { -41238, 10, -4 }, { -36627, 10, -4 }, { -21862, 10, -4 }, { 4324, 10, -4 }, { -12021, 10, -4 }, { 24625, 10, -4 }, { -8615, 10, -4 }, { 34608, 10, -4 }, { 1408, 10, -4 }, { 3188, 10, -4 }, { 10877, 10, -4 }, { -4751, 10, -4 }, { 14845, 10, -4 }, { -808, 10, -4 }, { 19653, 10, -4 }, { 2264, 10, -4 }, { 8882, 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 "003ED3AE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 736401, 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 { 40596, 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 { "10319688 67 16343431678375659423", "10670039 82 11674871183059463286", "10740516 88 16951994936179020947", "11036077 4 17703787046404069591", "11315621 246 15140962889585769899", "11387372 6 17895764014492914771", "11621639 208 11558704923174117739", "12633257 1 17489313031014270997", "12895837 130 11671774962447401449", "13668630 136 17603304847700157224", "13673619 4 16660649587350082901", "13782708 43 16950849201295026385", "14395042 24 17560241474878812359", "14950920 106 17131257078176817192", "15064981 113 12685080489439187632", "15326921 28 17487626217185115641", "15352257 5 17530685390272360570", "15705408 1 12687079565009514675", "16994733 274 13254807798274735043", "18643901 69 16370728132387003411", "19246450 95 17844816893136341841", "19303781 99 18114450177466924094", "19438510 23 14045751395545446303", "19958102 18 15502378937278274336", "2026 5 18113621196764845019", "21033648 29 17202500913420139633", "21307412 95 16298956471802578995", "21623969 137 18412548682935202090", "21682296 61 18114189635263736361", "23559900 14 17605280782181827001", "312425 54 17703780458098342882", "3383291 50 18040719185943354866", "3627633 1 17895473605821192060", "474113 269 18335984285678423251", "504579 68 11602816900488857866", "5104073 3 17131259294422263480", "563151 248 18060425737148244751", "5718773 13 18040720260016935376", "59682541 52 12973604439764789008", "6009941 240 18042118769772095653", "6081469 158 17168427160203174155", "6289498 60 11814740070885208354", "636775 72 11743536792484844738", "636775 8 18115878404654160662", "6691757 9 17060334132967798455", "9896288 288 18125444107511089672", "999808 66 18259989262131130601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55698, 10, -2 }, { 2284, 10, -2 }, { 296, 10, -2 }, { 263, 10, -2 }, { 3379, 10, -2 }, { 133, 10, -2 }, { 4, 10, -2 }, { 1289, 10, -2 }, { -1665, 10, -2 }, { -34, 10, -2 }, { 21, 10, -1 }, { -57, 10, -1 }, { 219, 10, -2 }, { -294, 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 { 1158165, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3171, 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 { 2, 72, 25, 64, 43, 44, 84, 54, 16, 7, 31, 65, 81, 87, 40, 29, 78, 28, 68, 14, 39, 15, 19, 24, 41, 42, 58, 9, 79, 69, 33, 53, 59, 77, 83, 66, 48, 34, 30, 6, 8, 76, 12, 73, 60, 85, 51, 62, 17, 20, 56, 13, 10, 50, 82, 80, 23, 75, 11, 46, 71, 86, 26, 52, 22, 35, 61, 3, 21, 5, 49, 36, 18, 74, 4, 27, 32, 57, 70, 47, 38, 37, 67, 63, 1, 55, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.19", "11 0.36", "12 0.54", "14 0.57", "15 0.09", "16 0.36", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 0.19", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "4 -0.57", "41 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 -0.73", "7 -0.55", "8 0.3" } }, { 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 { 12, 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 { "8", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 15 17 18 20 21 23 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 } }