PC-Compounds ::= { { id { id cid 9576412 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 8, 12, 15, 26, 7, 22, 12, 6, 15, 25, 16, 24, 9, 10, 11, 32, 33, 34, 35, 36, 37, 38, 39, 40, 13, 18, 19, 15, 16, 24, 23, 20, 21, 22, 20, 41, 21, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 27, 28, 29, 54, 30, 55, 31, 56, 31, 57, 58 }, order { single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 3, right 24, rtop 50, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { -61939, 10, -4 }, { 48644, 10, -4 }, { 3821, 10, -4 }, { -65499, 10, -4 }, { 60612, 10, -4 }, { 59058, 10, -4 }, { 16684, 10, -4 }, { -75019, 10, -4 }, { -76843, 10, -4 }, { -76039, 10, -4 }, { -85262, 10, -4 }, { -58503, 10, -4 }, { -44736, 10, -4 }, { 39267, 10, -4 }, { 48944, 10, -4 }, { 45877, 10, -4 }, { -19161, 10, -4 }, { -39971, 10, -4 }, { -37137, 10, -4 }, { -27043, 10, -4 }, { -24209, 10, -4 }, { -5334, 10, -4 }, { 40153, 10, -4 }, { 2508, 10, -3 }, { 73853, 10, -4 }, { 43866, 10, -4 }, { 4775, 10, -3 }, { 3533, 10, -3 }, { 4293, 10, -3 }, { 30512, 10, -4 }, { 34312, 10, -4 }, { -8671, 10, -3 }, { -69212, 10, -4 }, { -75624, 10, -4 }, { -67138, 10, -4 }, { -84765, 10, -4 }, { -77251, 10, -4 }, { -82894, 10, -4 }, { -95299, 10, -4 }, { -8606, 10, -3 }, { -45948, 10, -4 }, { -40943, 10, -4 }, { -23226, 10, -4 }, { -18156, 10, -4 }, { -4705, 10, -4 }, { -2634, 10, -4 }, { 4789, 10, -3 }, { 35055, 10, -4 }, { 32974, 10, -4 }, { 21744, 10, -4 }, { 78619, 10, -4 }, { 73146, 10, -4 }, { 79539, 10, -4 }, { 54547, 10, -4 }, { 32356, 10, -4 }, { 45909, 10, -4 }, { 23799, 10, -4 }, { 30565, 10, -4 } }, y { { 3508, 10, -4 }, { 9642, 10, -4 }, { -11897, 10, -4 }, { 59, 10, -3 }, { -9913, 10, -4 }, { -22484, 10, -4 }, { -1744, 10, -3 }, { 905, 10, -3 }, { 12707, 10, -4 }, { 21499, 10, -4 }, { -1469, 10, -4 }, { -3, 10, -2 }, { -5855, 10, -4 }, { -11543, 10, -4 }, { -2911, 10, -4 }, { -23395, 10, -4 }, { -16213, 10, -4 }, { -12229, 10, -4 }, { -449, 10, -3 }, { -17465, 10, -4 }, { -9725, 10, -4 }, { -21799, 10, -4 }, { -3601, 10, -3 }, { -8517, 10, -4 }, { -5164, 10, -4 }, { 20014, 10, -4 }, { 20781, 10, -4 }, { 29327, 10, -4 }, { 31221, 10, -4 }, { 39768, 10, -4 }, { 40714, 10, -4 }, { 1704, 10, -3 }, { 19901, 10, -4 }, { 3876, 10, -4 }, { 27807, 10, -4 }, { 27496, 10, -4 }, { 19428, 10, -4 }, { -11228, 10, -4 }, { 1387, 10, -4 }, { -2931, 10, -4 }, { -13456, 10, -4 }, { 571, 10, -4 }, { -22507, 10, -4 }, { -866, 10, -3 }, { -30645, 10, -4 }, { -24972, 10, -4 }, { -43595, 10, -4 }, { -34434, 10, -4 }, { -40145, 10, -4 }, { 1531, 10, -4 }, { -1797, 10, -4 }, { 307, 10, -3 }, { -13364, 10, -4 }, { 13558, 10, -4 }, { 28594, 10, -4 }, { 31975, 10, -4 }, { 47158, 10, -4 }, { 48846, 10, -4 } }, z { { -7552, 10, -4 }, { -11731, 10, -4 }, { 1212, 10, -4 }, { 15003, 10, -4 }, { -6556, 10, -4 }, { -2063, 10, -4 }, { 15, 10, -2 }, { -9019, 10, -4 }, { -23732, 10, -4 }, { -217, 10, -4 }, { -4786, 10, -4 }, { 5032, 10, -4 }, { 5212, 10, -4 }, { -3331, 10, -4 }, { -7488, 10, -4 }, { -103, 10, -4 }, { 5548, 10, -4 }, { -6063, 10, -4 }, { 16648, 10, -4 }, { -5891, 10, -4 }, { 16818, 10, -4 }, { 5732, 10, -4 }, { 4919, 10, -4 }, { -2592, 10, -4 }, { -984, 10, -3 }, { -3893, 10, -4 }, { 9359, 10, -4 }, { -9519, 10, -4 }, { 17256, 10, -4 }, { -1624, 10, -4 }, { 11764, 10, -4 }, { -25668, 10, -4 }, { -2692, 10, -3 }, { -30108, 10, -4 }, { -1292, 10, -4 }, { -3072, 10, -4 }, { 10445, 10, -4 }, { -9185, 10, -4 }, { -8152, 10, -4 }, { 6014, 10, -4 }, { -15045, 10, -4 }, { 2547, 10, -3 }, { -14731, 10, -4 }, { 25782, 10, -4 }, { -734, 10, -4 }, { 15886, 10, -4 }, { 6547, 10, -4 }, { 14478, 10, -4 }, { -2239, 10, -4 }, { -5704, 10, -4 }, { -601, 10, -4 }, { -16984, 10, -4 }, { -14305, 10, -4 }, { 13778, 10, -4 }, { -19936, 10, -4 }, { 27673, 10, -4 }, { -5899, 10, -4 }, { 17911, 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 "00921FDC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84003, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40598, 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 { "10319926 262 16732988661023348259", "11007060 377 18262800787454730979", "11386260 185 18343587339295084868", "11456790 92 18113898213395995554", "11991303 11 17917986214074385351", "12664476 115 17967810543976935733", "12925494 130 18337110184508950299", "13165054 189 8790585011406261598", "13878862 14 18410282627755855052", "14117953 113 18272097063625199006", "14556957 393 17275113816938775289", "15064981 194 18269010824294936611", "15183329 4 18060421292204901995", "15320295 198 18259991478745997861", "15439362 3 18124316262891124224", "18335252 114 18412825755391385342", "19053607 189 18049155876498222264", "20511986 3 17845649382261991718", "21033648 29 17822288032757769030", "21133410 127 17613157781592671220", "21133410 230 18340193109295019744", "21344244 78 18191854636405763962", "22122407 14 18340502096581813355", "23559900 14 18412265073434046946", "23569914 2 17682634659127031597", "249057 3 18272092703885064550", "2838139 119 18411700946880736037", "4066623 53 18201716232423373856", "44317340 157 18341897441251855795", "44555599 121 18271534104791439169", "58902169 19 18059849550332146183", "6371009 1 18130511846533305569", "6898599 12 17986950954637897167" } }, { 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 }, { 2496, 10, -2 }, { 434, 10, -2 }, { 148, 10, -2 }, { 3825, 10, -2 }, { 34, 10, -1 }, { -6, 10, -2 }, { 683, 10, -2 }, { 753, 10, -2 }, { -884, 10, -2 }, { -92, 10, -2 }, { 138, 10, -2 }, { 65, 10, -2 }, { 237, 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 { 1281898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3349, 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 { 1, 78, 73, 94, 117, 79, 60, 66, 85, 67, 134, 49, 76, 22, 92, 25, 55, 90, 53, 110, 15, 48, 125, 131, 27, 130, 86, 136, 74, 108, 129, 81, 121, 77, 102, 83, 100, 72, 44, 118, 13, 99, 64, 59, 7, 114, 95, 36, 80, 14, 47, 96, 98, 112, 127, 113, 29, 69, 21, 3, 68, 107, 34, 101, 58, 70, 97, 46, 11, 45, 61, 82, 4, 32, 137, 54, 104, 50, 18, 35, 42, 16, 84, 37, 116, 88, 39, 41, 111, 57, 38, 20, 105, 109, 103, 51, 12, 123, 26, 128, 62, 28, 2, 122, 87, 24, 30, 115, 17, 23, 56, 65, 138, 126, 43, 132, 89, 106, 40, 19, 120, 75, 93, 119, 31, 71, 133, 135, 91, 52, 5, 124, 33, 9, 6, 8, 63, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.43", "12 0.63", "13 0.09", "14 -0.09", "15 -0.09", "16 0.11", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.15", "20 -0.15", "21 -0.15", "22 0.42", "23 0.18", "24 0.48", "25 0.26", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.22", "30 -0.15", "31 -0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.31", "50 0.06", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.71", "7 -0.51", "8 0.28" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 11 hydrophobe", "5 5 6 14 15 16 rings", "6 13 17 18 19 20 21 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }