PC-Compound ::= { id { id cid 60386165 }, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 10, 24, 29, 25, 30, 26, 31, 6, 7, 10, 9, 34, 35, 8, 32, 33, 11, 13, 12, 14, 15, 19, 36, 18, 37, 21, 38, 20, 39, 17, 40, 17, 22, 23, 41, 28, 43, 27, 42, 28, 45, 27, 44, 25, 46, 24, 47, 26, 26, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 40, right 17, rtop 41, rbottom 16, 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 { { 16167, 10, -4 }, { -41385, 10, -4 }, { -57312, 10, -4 }, { -62358, 10, -4 }, { 25067, 10, -4 }, { 23654, 10, -4 }, { 38539, 10, -4 }, { 46557, 10, -4 }, { 20671, 10, -4 }, { 14712, 10, -4 }, { 54176, 10, -4 }, { 31124, 10, -4 }, { 46387, 10, -4 }, { 7452, 10, -4 }, { 1278, 10, -4 }, { -23531, 10, -4 }, { -9755, 10, -4 }, { 28358, 10, -4 }, { 61622, 10, -4 }, { 4685, 10, -4 }, { 53834, 10, -4 }, { -34069, 10, -4 }, { -26035, 10, -4 }, { -39076, 10, -4 }, { -47111, 10, -4 }, { -49613, 10, -4 }, { 61451, 10, -4 }, { 15138, 10, -4 }, { -30059, 10, -4 }, { -63739, 10, -4 }, { -66828, 10, -4 }, { 37929, 10, -4 }, { 43654, 10, -4 }, { 16002, 10, -4 }, { 3284, 10, -3 }, { 54564, 10, -4 }, { 41474, 10, -4 }, { 40543, 10, -4 }, { -85, 10, -3 }, { 741, 10, -4 }, { -8891, 10, -4 }, { 67585, 10, -4 }, { 36495, 10, -4 }, { 53711, 10, -4 }, { -561, 10, -3 }, { -32224, 10, -4 }, { -17725, 10, -4 }, { 67259, 10, -4 }, { 12984, 10, -4 }, { -3374, 10, -3 }, { -22985, 10, -4 }, { -2531, 10, -3 }, { -71676, 10, -4 }, { -68218, 10, -4 }, { -56612, 10, -4 }, { -77132, 10, -4 }, { -6663, 10, -3 }, { -6064, 10, -3 } }, y { { -16878, 10, -4 }, { 908, 10, -3 }, { -18016, 10, -4 }, { -3181, 10, -4 }, { -457, 10, -4 }, { 9429, 10, -4 }, { -2082, 10, -4 }, { -11974, 10, -4 }, { 23123, 10, -4 }, { -8392, 10, -4 }, { -7648, 10, -4 }, { 31822, 10, -4 }, { -25486, 10, -4 }, { 27147, 10, -4 }, { -6343, 10, -4 }, { -7034, 10, -4 }, { -8412, 10, -4 }, { 44544, 10, -4 }, { -16835, 10, -4 }, { 39869, 10, -4 }, { -34673, 10, -4 }, { -1322, 10, -3 }, { 448, 10, -4 }, { 1743, 10, -4 }, { -11924, 10, -4 }, { -4445, 10, -4 }, { -30348, 10, -4 }, { 48566, 10, -4 }, { 15073, 10, -4 }, { -10501, 10, -4 }, { -12994, 10, -4 }, { -55, 10, -2 }, { 7586, 10, -4 }, { 6538, 10, -4 }, { 9778, 10, -4 }, { 2856, 10, -4 }, { 28897, 10, -4 }, { -29012, 10, -4 }, { 20663, 10, -4 }, { -4175, 10, -4 }, { -11196, 10, -4 }, { -13463, 10, -4 }, { 51328, 10, -4 }, { -45193, 10, -4 }, { 43021, 10, -4 }, { -19095, 10, -4 }, { 5347, 10, -4 }, { -37499, 10, -4 }, { 58479, 10, -4 }, { 20456, 10, -4 }, { 7545, 10, -4 }, { 22515, 10, -4 }, { -16671, 10, -4 }, { -1397, 10, -4 }, { -7951, 10, -4 }, { -10626, 10, -4 }, { -22967, 10, -4 }, { -12831, 10, -4 } }, z { { 18024, 10, -4 }, { -22184, 10, -4 }, { 13949, 10, -4 }, { -8891, 10, -4 }, { 4191, 10, -4 }, { -6483, 10, -4 }, { 9499, 10, -4 }, { 1545, 10, -4 }, { -1099, 10, -4 }, { 9214, 10, -4 }, { -9309, 10, -4 }, { 2004, 10, -4 }, { 5002, 10, -4 }, { 806, 10, -4 }, { 3039, 10, -4 }, { 5338, 10, -4 }, { 10381, 10, -4 }, { 7012, 10, -4 }, { -16707, 10, -4 }, { 5813, 10, -4 }, { -2395, 10, -4 }, { 12064, 10, -4 }, { -6165, 10, -4 }, { -10943, 10, -4 }, { 7288, 10, -4 }, { -4217, 10, -4 }, { -13249, 10, -4 }, { 8916, 10, -4 }, { -28451, 10, -4 }, { 2423, 10, -3 }, { -18221, 10, -4 }, { 1991, 10, -3 }, { 9936, 10, -4 }, { -1372, 10, -3 }, { -12428, 10, -4 }, { -12049, 10, -4 }, { 475, 10, -4 }, { 13454, 10, -4 }, { -1735, 10, -4 }, { -7523, 10, -4 }, { 2086, 10, -3 }, { -25135, 10, -4 }, { 9401, 10, -4 }, { 303, 10, -4 }, { 7245, 10, -4 }, { 21032, 10, -4 }, { -11059, 10, -4 }, { -19002, 10, -4 }, { 12797, 10, -4 }, { -37249, 10, -4 }, { -32095, 10, -4 }, { -21964, 10, -4 }, { 2853, 10, -3 }, { 20124, 10, -4 }, { 32137, 10, -4 }, { -21007, 10, -4 }, { -13715, 10, -4 }, { -27249, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03996B7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1215407, 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 { 35532, 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 { "11331351 85 17631744750697096584", "11991303 11 17615699431858970476", "12166972 35 18059852874404496875", "12422481 6 16988002670161055388", "12788726 201 17904750086428297664", "13673619 4 18041008349285616035", "13782708 43 18187085083264616659", "14114211 80 17182800185985667493", "14955137 171 18412266120667218182", "15021287 119 18202289082882170195", "15081414 286 18412542150306146216", "15183329 4 17531529776469048222", "15419008 47 18114186319628085637", "15629462 23 18193283987565364330", "16067689 391 17837763431418014278", "17909252 39 18411140221557090624", "1813 80 18060146401528776062", "20775438 99 17980457259864244398", "21033648 29 17459179850151060257", "2132832 1 17988373606292692328", "221357 26 18261387832289587431", "23536364 44 18191301581302033396", "23559900 14 18410291449560964251", "24771750 20 17901402404709488348", "4144715 1 18261965149478391571", "437815 12 18410011009444057175", "508706 21 17531507842519259741", "513202 73 17771350773395623678", "5969126 39 18198904713557564182", "613672 6 18267847437902660314", "6823239 73 17458057205144054669" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60951, 10, -2 }, { 1667, 10, -2 }, { 504, 10, -2 }, { 195, 10, -2 }, { 1083, 10, -2 }, { 748, 10, -2 }, { 7, 10, -1 }, { -1681, 10, -2 }, { 403, 10, -2 }, { -875, 10, -2 }, { -101, 10, -2 }, { 297, 10, -2 }, { -4, 10, -1 }, { 277, 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 { 1297419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 76, 32, 56, 54, 67, 69, 65, 83, 55, 81, 22, 57, 26, 27, 30, 41, 36, 75, 51, 38, 64, 50, 47, 59, 73, 24, 17, 31, 61, 84, 5, 25, 62, 39, 66, 21, 49, 46, 42, 28, 6, 14, 12, 77, 11, 18, 35, 53, 7, 34, 10, 33, 82, 45, 63, 68, 60, 72, 15, 9, 13, 16, 71, 4, 48, 52, 3, 40, 29, 44, 74, 79, 58, 8, 80, 2, 70, 37, 23, 78, 43, 19, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "45", "1 -0.57", "10 0.62", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 0.44", "7 0.44", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 16 22 23 24 25 26 rings", "6 8 11 13 19 21 27 rings", "6 9 12 14 18 20 28 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 } }