PC-Compound ::= { id { id cid 4791851 }, 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 }, element { s, f, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 17, 17, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 15, 17, 28, 16, 21, 19, 22, 11, 14, 15, 7, 14, 15, 9, 19, 22, 11, 12, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37, 16, 18, 19, 38, 39, 20, 40, 21, 41, 42, 23, 24, 25, 26, 43, 27, 44, 28, 45, 28, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 504, 10, -3 }, { -83269, 10, -4 }, { 61199, 10, -4 }, { -27862, 10, -4 }, { 31668, 10, -4 }, { 36181, 10, -4 }, { 22752, 10, -4 }, { -25314, 10, -4 }, { -38448, 10, -4 }, { 31114, 10, -4 }, { 33355, 10, -4 }, { 17195, 10, -4 }, { 418, 10, -2 }, { 41358, 10, -4 }, { 20252, 10, -4 }, { 54918, 10, -4 }, { -5633, 10, -4 }, { 63641, 10, -4 }, { -19853, 10, -4 }, { 75989, 10, -4 }, { 73986, 10, -4 }, { -39477, 10, -4 }, { -50747, 10, -4 }, { -49452, 10, -4 }, { -63138, 10, -4 }, { -60414, 10, -4 }, { -74101, 10, -4 }, { -72739, 10, -4 }, { 32129, 10, -4 }, { 43096, 10, -4 }, { 26198, 10, -4 }, { 15865, 10, -4 }, { 15665, 10, -4 }, { 9371, 10, -4 }, { 40765, 10, -4 }, { 51863, 10, -4 }, { 40845, 10, -4 }, { -1772, 10, -4 }, { -5386, 10, -4 }, { 61441, 10, -4 }, { 85194, 10, -4 }, { 803, 10, -2 }, { -40017, 10, -4 }, { -64442, 10, -4 }, { -59363, 10, -4 }, { -837, 10, -2 } }, y { { -6458, 10, -4 }, { 22319, 10, -4 }, { 871, 10, -4 }, { -7094, 10, -4 }, { -2052, 10, -4 }, { -13025, 10, -4 }, { -14549, 10, -4 }, { -25273, 10, -4 }, { -21095, 10, -4 }, { 21324, 10, -4 }, { 6324, 10, -4 }, { 24151, 10, -4 }, { 26536, 10, -4 }, { -5456, 10, -4 }, { -7855, 10, -4 }, { -1514, 10, -4 }, { -1641, 10, -3 }, { 467, 10, -4 }, { -16824, 10, -4 }, { 4292, 10, -4 }, { 439, 10, -3 }, { -1046, 10, -3 }, { -2018, 10, -4 }, { 8925, 10, -4 }, { -4653, 10, -4 }, { 17134, 10, -4 }, { 3555, 10, -4 }, { 14448, 10, -4 }, { 26655, 10, -4 }, { 4442, 10, -4 }, { 284, 10, -3 }, { 3498, 10, -3 }, { 19828, 10, -4 }, { 20839, 10, -4 }, { 37408, 10, -4 }, { 24794, 10, -4 }, { 22429, 10, -4 }, { -26653, 10, -4 }, { -12291, 10, -4 }, { -675, 10, -4 }, { 6684, 10, -4 }, { 6628, 10, -4 }, { 11344, 10, -4 }, { -13089, 10, -4 }, { 25616, 10, -4 }, { 1467, 10, -4 } }, z { { 7444, 10, -4 }, { -7556, 10, -4 }, { 7575, 10, -4 }, { -3215, 10, -4 }, { 3841, 10, -4 }, { -14385, 10, -4 }, { -11562, 10, -4 }, { 9572, 10, -4 }, { 10656, 10, -4 }, { 13057, 10, -4 }, { 15675, 10, -4 }, { 7362, 10, -4 }, { 3427, 10, -4 }, { -4976, 10, -4 }, { -536, 10, -4 }, { -4269, 10, -4 }, { -3381, 10, -4 }, { -14763, 10, -4 }, { 1496, 10, -4 }, { -9001, 10, -4 }, { 4606, 10, -4 }, { 3032, 10, -4 }, { 312, 10, -4 }, { -8309, 10, -4 }, { 6252, 10, -4 }, { -10958, 10, -4 }, { 3603, 10, -4 }, { -5001, 10, -4 }, { 2259, 10, -3 }, { 20206, 10, -4 }, { 23214, 10, -4 }, { 6218, 10, -4 }, { -2562, 10, -4 }, { 14238, 10, -4 }, { 2399, 10, -4 }, { 7299, 10, -4 }, { -6655, 10, -4 }, { -3809, 10, -4 }, { -1353, 10, -3 }, { -25288, 10, -4 }, { -14125, 10, -4 }, { 1308, 10, -3 }, { -13141, 10, -4 }, { 12993, 10, -4 }, { -17659, 10, -4 }, { 8233, 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 "00491E2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 419659, 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 { 43099, 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 { "10 15 17821731616203641315", "10763959 59 18341895225148632964", "12664476 115 18409729569655623497", "12778500 126 17894624843236613314", "12838862 33 17561074818534122994", "13402501 40 18412260632078977949", "14068700 675 12463568482982317651", "14170010 4 17703792535656999736", "14251764 18 16950566592726849039", "14556957 393 16271939220191903281", "14849402 71 15647632171502397846", "15142383 8 18411417324356950264", "15183329 4 18273217482277480689", "15461852 350 18341611555860820671", "15537594 2 12973880446440958658", "16989713 51 18129100212050932775", "18335252 114 17846778494757016028", "19377110 9 14562522990155245221", "21033648 29 18339633555478957202", "21150785 3 14189575234841838286", "21223535 225 17702678657079295873", "21585482 111 18193274097464813957", "21709351 56 17988641964618660982", "21792934 111 18131061633809903840", "21792961 116 18270689675851072334", "22956985 138 9869824925937132396", "23559900 14 18060136574121766354", "23569917 315 8502110573659528440", "3633792 109 16630530613405607579", "4340502 62 11169906204728090440", "54039377 194 13542455498093988533", "5758199 1 16153712037650043946", "59682541 35 7853566899050935366" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53616, 10, -2 }, { 2419, 10, -2 }, { 24, 10, -1 }, { 125, 10, -2 }, { 1531, 10, -2 }, { 79, 10, -2 }, { 4, 10, -2 }, { 101, 10, -1 }, { 512, 10, -2 }, { 146, 10, -2 }, { -33, 10, -2 }, { -8, 10, -1 }, { 8, 10, -2 }, { 274, 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 { 1156047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3003, 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, 6, 24, 4, 71, 60, 125, 121, 124, 113, 123, 111, 58, 116, 105, 50, 7, 19, 81, 5, 130, 132, 9, 42, 48, 43, 44, 136, 141, 17, 102, 142, 83, 91, 35, 109, 86, 119, 95, 3, 21, 13, 14, 85, 79, 57, 135, 40, 100, 134, 82, 118, 62, 96, 64, 131, 46, 92, 12, 117, 27, 140, 75, 39, 87, 107, 53, 94, 25, 129, 16, 108, 139, 126, 93, 101, 67, 72, 110, 2, 29, 10, 51, 41, 32, 63, 49, 78, 88, 122, 77, 26, 138, 56, 69, 34, 104, 80, 128, 15, 103, 112, 73, 115, 37, 76, 97, 38, 22, 70, 114, 36, 99, 106, 59, 52, 137, 33, 65, 98, 8, 74, 54, 127, 30, 11, 120, 66, 90, 133, 89, 45, 28, 31, 68, 20, 61, 84, 18, 23, 47, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.29", "11 0.26", "14 0.19", "15 0.24", "16 0.14", "17 0.41", "18 -0.15", "19 0.3", "2 -0.19", "20 -0.15", "21 -0.01", "22 0.43", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.28", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.05", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { "8", "1 3 acceptor", "3 10 12 13 hydrophobe", "3 5 6 14 cation", "3 5 7 15 cation", "5 3 16 18 20 21 rings", "5 4 8 9 19 22 rings", "5 5 6 7 14 15 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 1 } }