PC-Compounds ::= { { id { id cid 5389099 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 16, 7, 12, 34, 5, 16, 18, 15, 18, 20, 8, 9, 25, 10, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33, 13, 14, 15, 16, 35, 36, 37, 17, 38, 39, 40, 20, 21, 22, 23, 41, 24, 42, 24, 43, 44 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 3, lbottom 14, right 13, rtop 15, rbottom 16, 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 }, conformers { { x { { -31285, 10, -4 }, { 6356, 10, -4 }, { 34156, 10, -4 }, { -6174, 10, -4 }, { -3397, 10, -4 }, { -22671, 10, -4 }, { 47255, 10, -4 }, { 48095, 10, -4 }, { 49576, 10, -4 }, { 41441, 10, -4 }, { 42449, 10, -4 }, { 29148, 10, -4 }, { 16073, 10, -4 }, { 39197, 10, -4 }, { 9518, 10, -4 }, { 5228, 10, -4 }, { 16714, 10, -4 }, { -18824, 10, -4 }, { -42971, 10, -4 }, { -36451, 10, -4 }, { -56903, 10, -4 }, { -44174, 10, -4 }, { -6431, 10, -3 }, { -58048, 10, -4 }, { 55202, 10, -4 }, { 43522, 10, -4 }, { 58641, 10, -4 }, { 6031, 10, -3 }, { 45944, 10, -4 }, { 30902, 10, -4 }, { 46254, 10, -4 }, { 47887, 10, -4 }, { 32411, 10, -4 }, { 27305, 10, -4 }, { 40657, 10, -4 }, { 36654, 10, -4 }, { 49099, 10, -4 }, { 20576, 10, -4 }, { 24371, 10, -4 }, { 948, 10, -3 }, { -6186, 10, -3 }, { -39385, 10, -4 }, { -75107, 10, -4 }, { -63973, 10, -4 } }, y { { -15767, 10, -4 }, { 985, 10, -3 }, { 2636, 10, -4 }, { -964, 10, -3 }, { -23037, 10, -4 }, { 7772, 10, -4 }, { 7225, 10, -4 }, { 8255, 10, -4 }, { 21607, 10, -4 }, { 21572, 10, -4 }, { 3017, 10, -3 }, { -9548, 10, -4 }, { -11916, 10, -4 }, { -20642, 10, -4 }, { -24527, 10, -4 }, { -1954, 10, -4 }, { -37416, 10, -4 }, { -462, 10, -3 }, { -3178, 10, -4 }, { 874, 10, -3 }, { -3804, 10, -4 }, { 20432, 10, -4 }, { 791, 10, -3 }, { 19881, 10, -4 }, { 997, 10, -4 }, { -33, 10, -4 }, { 87, 10, -2 }, { 23868, 10, -4 }, { 23667, 10, -4 }, { 20019, 10, -4 }, { 26355, 10, -4 }, { 39487, 10, -4 }, { 32889, 10, -4 }, { 9848, 10, -4 }, { -23481, 10, -4 }, { -29235, 10, -4 }, { -17996, 10, -4 }, { -41284, 10, -4 }, { -3665, 10, -3 }, { -4482, 10, -3 }, { -13116, 10, -4 }, { 29837, 10, -4 }, { 7643, 10, -4 }, { 28891, 10, -4 } }, z { { -3554, 10, -4 }, { 6129, 10, -4 }, { 7519, 10, -4 }, { 499, 10, -4 }, { -2132, 10, -4 }, { 2524, 10, -4 }, { 3413, 10, -4 }, { -11766, 10, -4 }, { 7882, 10, -4 }, { -15161, 10, -4 }, { -2563, 10, -4 }, { 4327, 10, -4 }, { 2415, 10, -4 }, { 2975, 10, -4 }, { -1041, 10, -4 }, { 3421, 10, -4 }, { -3083, 10, -4 }, { 225, 10, -4 }, { -2052, 10, -4 }, { 1256, 10, -4 }, { -3683, 10, -4 }, { 2986, 10, -4 }, { -1914, 10, -4 }, { 1377, 10, -4 }, { 761, 10, -3 }, { -17243, 10, -4 }, { -14776, 10, -4 }, { 7651, 10, -4 }, { 18004, 10, -4 }, { -17751, 10, -4 }, { -23751, 10, -4 }, { -4428, 10, -4 }, { 901, 10, -4 }, { 9588, 10, -4 }, { -7483, 10, -4 }, { 9192, 10, -4 }, { 6774, 10, -4 }, { 6361, 10, -4 }, { -10796, 10, -4 }, { -6702, 10, -4 }, { -6251, 10, -4 }, { 5558, 10, -4 }, { -313, 10, -3 }, { 2713, 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 "00523B2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705404, 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 { 40668, 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 { "10411042 1 17690842264056745794", "10554248 39 18127116482498597205", "10595046 47 18342452617831091511", "10670039 82 18339934735871773044", "10835480 77 18335132043728321701", "11796584 16 13326848929196381925", "12107183 9 17334780778103672611", "12422481 6 17385435518744061845", "12633257 1 15936692682858638668", "12788726 201 17274546408603448849", "13785724 45 17833827175696211434", "13955234 65 18263645069659197818", "13965767 371 18115569583298793072", "14251764 75 17898019172802356852", "14347332 77 9943809972020289371", "14528608 73 18412826893209253637", "14790565 3 18411983602198070873", "14840074 17 17676774265722805277", "15142526 21 18041277776536086018", "15196674 1 18412822456861568667", "15342168 16 18334576871179575070", "15961568 22 17967818232005955677", "17810953 82 18408041814700861644", "17844677 252 18267590113432213297", "18222031 100 8502381048390426576", "18335252 114 18409443657703168996", "18608769 82 18268149932803271787", "18681886 176 18270675369125462674", "19427546 62 18409167697101151195", "20567600 9 18339936917646184796", "20715895 44 18340484573569497584", "21033648 144 18041270062632345615", "21304253 335 18261115205140763660", "21315764 268 18188203183383892037", "22149856 69 18271537433675813571", "23559900 14 18127406757041091395", "239999 70 18129382609711907870", "245318 6 17751094710609939972", "2838139 119 18411131459027052725", "3004659 81 18340768139925957146", "335352 9 18410856560716034166", "3472631 163 18267870652233037676", "34797466 226 17417817291538842333", "350125 39 18409445844142066098", "4073 2 18113341933115724442", "474 4 18260268555312018354", "5104073 3 18260547814323235219", "513532 50 18201728340842737036", "59682541 52 16558757758630429029", "6034566 193 18118706523525610704", "633830 44 18411131424804977934", "67856867 119 18338511937327850707", "960060 61 12607404429400548728", "9981440 41 18335703896431659739", "9999458 23 18261956250338451694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47196, 10, -2 }, { 1468, 10, -2 }, { 344, 10, -2 }, { 88, 10, -2 }, { 1157, 10, -2 }, { 115, 10, -2 }, { -17, 10, -2 }, { -1064, 10, -2 }, { -104, 10, -2 }, { -337, 10, -2 }, { -34, 10, -2 }, { -88, 10, -2 }, { -3, 10, -1 }, { -86, 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 { 1017909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2619, 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 "2010.05.05" }, value ivec { 1, 9, 6, 10, 7, 5, 4, 8, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "12 -0.04", "13 0.03", "14 0.14", "15 0.37", "16 0.62", "17 0.06", "18 0.44", "19 0.04", "2 -0.57", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.87", "34 0.4", "4 -0.06", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.51", "6 -0.57", "7 0.37" } }, { 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 { 42, 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 { "8", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 5 acceptor", "5 1 6 18 19 20 rings", "5 4 5 13 15 16 rings", "5 7 8 9 10 11 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 4 } } }