PC-Compounds ::= { { id { id cid 9486981 }, 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, 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, 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, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 8, 10, 9, 20, 26, 7, 8, 9, 8, 14, 27, 12, 28, 29, 10, 11, 13, 30, 31, 32, 33, 16, 17, 15, 18, 19, 21, 20, 34, 22, 35, 23, 36, 24, 37, 25, 38, 39, 40, 25, 41, 24, 42, 44, 43, 27, 45, 46 }, order { single, single, double, single, single, single, single, single, double, single, triple, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 9, right 11, rtop 13, rbottom 30, parity same, 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 }, conformers { { x { { -76, 10, -3 }, { 10144, 10, -4 }, { -5685, 10, -3 }, { 19611, 10, -4 }, { 23968, 10, -4 }, { -66032, 10, -4 }, { 33233, 10, -4 }, { 16207, 10, -4 }, { 9372, 10, -4 }, { -3263, 10, -4 }, { -14902, 10, -4 }, { 41319, 10, -4 }, { -27743, 10, -4 }, { 37421, 10, -4 }, { 41726, 10, -4 }, { -36233, 10, -4 }, { -31049, 10, -4 }, { 46381, 10, -4 }, { 55108, 10, -4 }, { -48385, 10, -4 }, { 32255, 10, -4 }, { -43203, 10, -4 }, { 59763, 10, -4 }, { 64127, 10, -4 }, { -51871, 10, -4 }, { -5097, 10, -3 }, { -59373, 10, -4 }, { 37781, 10, -4 }, { 31896, 10, -4 }, { -15516, 10, -4 }, { 52035, 10, -4 }, { 38707, 10, -4 }, { 38713, 10, -4 }, { -33374, 10, -4 }, { -24386, 10, -4 }, { 43244, 10, -4 }, { 5867, 10, -3 }, { 37497, 10, -4 }, { 26888, 10, -4 }, { 25007, 10, -4 }, { -45918, 10, -4 }, { 6683, 10, -3 }, { -61325, 10, -4 }, { 74554, 10, -4 }, { -41109, 10, -4 }, { -49872, 10, -4 } }, y { { 1637, 10, -4 }, { 20405, 10, -4 }, { -6385, 10, -4 }, { 6685, 10, -4 }, { -7312, 10, -4 }, { -3908, 10, -3 }, { 6734, 10, -4 }, { -238, 10, -4 }, { 13639, 10, -4 }, { 11677, 10, -4 }, { 17104, 10, -4 }, { 1814, 10, -3 }, { 15522, 10, -4 }, { -797, 10, -3 }, { -17984, 10, -4 }, { 5189, 10, -4 }, { 24423, 10, -4 }, { 1547, 10, -4 }, { -18488, 10, -4 }, { 3711, 10, -4 }, { -28278, 10, -4 }, { 22946, 10, -4 }, { 1044, 10, -4 }, { -8974, 10, -4 }, { 12589, 10, -4 }, { -18368, 10, -4 }, { -29915, 10, -4 }, { -257, 10, -3 }, { 10176, 10, -4 }, { 23332, 10, -4 }, { 17259, 10, -4 }, { 27149, 10, -4 }, { 21428, 10, -4 }, { -1389, 10, -4 }, { 32537, 10, -4 }, { 8912, 10, -4 }, { -2622, 10, -3 }, { -36188, 10, -4 }, { -33119, 10, -4 }, { -23776, 10, -4 }, { 2986, 10, -3 }, { 8328, 10, -4 }, { 11489, 10, -4 }, { -9387, 10, -4 }, { -20201, 10, -4 }, { -17473, 10, -4 } }, z { { 8943, 10, -4 }, { -2252, 10, -3 }, { -1639, 10, -4 }, { -5985, 10, -4 }, { 12858, 10, -4 }, { -1012, 10, -4 }, { -1112, 10, -3 }, { 5405, 10, -4 }, { -12354, 10, -4 }, { -4795, 10, -4 }, { -8402, 10, -4 }, { -5291, 10, -4 }, { -1323, 10, -4 }, { 8811, 10, -4 }, { 156, 10, -4 }, { -4914, 10, -4 }, { 8757, 10, -4 }, { 13593, 10, -4 }, { -3749, 10, -4 }, { 1772, 10, -4 }, { -5085, 10, -4 }, { 15441, 10, -4 }, { 9687, 10, -4 }, { 1017, 10, -4 }, { 11949, 10, -4 }, { -6682, 10, -4 }, { -3519, 10, -4 }, { -14005, 10, -4 }, { -2153, 10, -3 }, { -17301, 10, -4 }, { -7183, 10, -4 }, { -11095, 10, -4 }, { 4784, 10, -4 }, { -13075, 10, -4 }, { 11561, 10, -4 }, { 20961, 10, -4 }, { -10505, 10, -4 }, { -10559, 10, -4 }, { 3144, 10, -4 }, { -11941, 10, -4 }, { 23365, 10, -4 }, { 13557, 10, -4 }, { 17192, 10, -4 }, { -1991, 10, -4 }, { -2221, 10, -4 }, { -17548, 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 "0090C28500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1240682, 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 { 30448, 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 16558744620246485225", "10622 236 18336256955682085407", "11069576 57 15648155401202522882", "11315621 136 18115028627392918223", "117089 54 18119254115489138331", "12236239 1 18409450267167642388", "12596602 18 18060699468451460104", "12616971 3 18113912541581350893", "13583140 156 17631153221915411361", "13782708 43 18201996599662147906", "13862211 1 17458344096612348792", "14211702 104 18410862083358726679", "14341114 176 18058731291019310856", "14844126 61 18202281429794073043", "14849402 71 18341890840636903624", "15188451 53 18342451569727111813", "15250474 111 18410578387978512319", "15728490 51 18339075003682784110", "15799311 1 18269572583983176279", "15880784 105 18411984658786581793", "17349148 13 17822298950475166144", "17780758 139 18272931605719005033", "17844677 252 17918274225189076976", "17857418 61 18260547805501002761", "1813 80 17750527182326498996", "18222031 100 17894628124117172332", "19377110 9 18342459265644413472", "20028762 73 18335417980495876042", "21033648 29 15697731320259581241", "21054139 6 18114175341554929810", "21130935 74 18340761539036321570", "21197605 99 18339642355967939870", "21315759 148 17917712379242469846", "21424621 283 10375866394332432606", "21774942 28 8502654797095921190", "23522609 53 18045813155033590308", "23559900 14 18270950328689552409", "23569943 247 17902507091815463666", "24771293 8 18114183051839117860", "2838139 119 8862932883937915615", "312425 54 18201157637771589755", "32027 91 17835797491552601446", "3504750 166 18191016794689330728", "397830 11 18130775794096939776", "4073 2 18271527507088604691", "4144715 1 17844820195675970496", "4340502 62 17918272022556188158", "439807 62 18116151255183696479", "5028188 123 18340215103168362724", "5104073 3 17989210369381015137", "5385378 56 12607414286213596668", "6431902 208 18412539942698438511", "7495541 125 17988639718192522744", "7970288 3 18196932395782729671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 1719, 10, -2 }, { 329, 10, -2 }, { 137, 10, -2 }, { 644, 10, -2 }, { 287, 10, -2 }, { -11, 10, -2 }, { 1112, 10, -2 }, { 277, 10, -2 }, { 547, 10, -2 }, { -42, 10, -2 }, { -36, 10, -2 }, { -73, 10, -2 }, { -163, 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 { 1143953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2948, 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, 18, 35, 38, 7, 45, 16, 20, 28, 2, 37, 8, 46, 25, 47, 14, 32, 22, 13, 29, 6, 44, 31, 41, 11, 23, 30, 19, 26, 40, 48, 3, 33, 39, 17, 4, 36, 12, 27, 43, 15, 24, 9, 10, 21, 34, 5, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.24", "10 0.12", "11 -0.18", "13 0.03", "14 0.18", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.48", "27 0.36", "3 -0.36", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.42", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.63", "6 -0.56", "7 0.3", "8 0.65", "9 0.62" } }, { 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 { 54, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "5 1 4 8 9 10 rings", "6 13 16 17 20 22 25 rings", "6 14 15 18 19 23 24 rings" } } }, count { heavy-atom 27, 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 } } }