PC-Compounds ::= { { id { id cid 2928803 }, 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 }, element { br, o, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 11, 12, 11, 9, 10, 11, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 14, 16, 14, 15, 18, 17, 19, 17, 34, 35, 20, 36, 21, 37, 21, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4699, 10, -4 }, { -6139, 10, -4 }, { -919, 10, -3 }, { -277, 10, -2 }, { -50365, 10, -4 }, { -54216, 10, -4 }, { -47127, 10, -4 }, { -43023, 10, -4 }, { -32626, 10, -4 }, { -37271, 10, -4 }, { -13937, 10, -4 }, { 7642, 10, -4 }, { 28372, 10, -4 }, { 14535, 10, -4 }, { 34933, 10, -4 }, { 13723, 10, -4 }, { 27465, 10, -4 }, { 35842, 10, -4 }, { 48769, 10, -4 }, { 49582, 10, -4 }, { 56033, 10, -4 }, { -42035, 10, -4 }, { -58933, 10, -4 }, { -62811, 10, -4 }, { -57633, 10, -4 }, { -48877, 10, -4 }, { -54024, 10, -4 }, { -47149, 10, -4 }, { -35055, 10, -4 }, { -26133, 10, -4 }, { -31255, 10, -4 }, { -45055, 10, -4 }, { -32092, 10, -4 }, { 8078, 10, -4 }, { 323, 10, -2 }, { 31389, 10, -4 }, { 54019, 10, -4 }, { 5525, 10, -3 }, { 6673, 10, -3 } }, y { { -2175, 10, -3 }, { 6555, 10, -4 }, { 6077, 10, -4 }, { 6423, 10, -4 }, { -114, 10, -2 }, { -11281, 10, -4 }, { 2476, 10, -4 }, { -7233, 10, -4 }, { 6697, 10, -4 }, { 6629, 10, -4 }, { 6306, 10, -4 }, { 645, 10, -3 }, { -518, 10, -3 }, { -5419, 10, -4 }, { 7278, 10, -4 }, { 18704, 10, -4 }, { 19131, 10, -4 }, { -1703, 10, -3 }, { 752, 10, -3 }, { -16602, 10, -4 }, { -435, 10, -3 }, { -18316, 10, -4 }, { -15361, 10, -4 }, { -4616, 10, -4 }, { -21329, 10, -4 }, { 2399, 10, -4 }, { 9939, 10, -4 }, { -733, 10, -3 }, { -14771, 10, -4 }, { 332, 10, -4 }, { 16961, 10, -4 }, { 14057, 10, -4 }, { 10008, 10, -4 }, { 27945, 10, -4 }, { 2882, 10, -3 }, { -26881, 10, -4 }, { 16984, 10, -4 }, { -25837, 10, -4 }, { -4024, 10, -4 } }, z { { -5935, 10, -4 }, { -7136, 10, -4 }, { 15826, 10, -4 }, { 1637, 10, -4 }, { -8898, 10, -4 }, { 5881, 10, -4 }, { -14405, 10, -4 }, { 1544, 10, -3 }, { -12162, 10, -4 }, { 12699, 10, -4 }, { 4476, 10, -4 }, { -476, 10, -3 }, { -1461, 10, -4 }, { -3853, 10, -4 }, { -36, 10, -4 }, { -3426, 10, -4 }, { -1047, 10, -4 }, { -453, 10, -4 }, { 2355, 10, -4 }, { 1928, 10, -4 }, { 333, 10, -3 }, { -10633, 10, -4 }, { -14493, 10, -4 }, { 7343, 10, -4 }, { 8658, 10, -4 }, { -25239, 10, -4 }, { -10292, 10, -4 }, { 25604, 10, -4 }, { 15196, 10, -4 }, { -18291, 10, -4 }, { -15771, 10, -4 }, { 10653, 10, -4 }, { 21747, 10, -4 }, { -4194, 10, -4 }, { 12, 10, -4 }, { -1453, 10, -4 }, { 3483, 10, -4 }, { 2688, 10, -4 }, { 5183, 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 "002CB0A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 586246, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25399, 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 18188198914935733112", "11089746 13 13406794441221769678", "11595378 159 16200160845871928307", "11796584 16 16588021273783754498", "12236239 1 17775000189209421908", "12596602 18 17346599677371828666", "12616971 3 17988932188527908985", "13167823 11 18343582940915926127", "13544653 18 18335423447798917669", "13583140 156 17894346696263711347", "13862211 1 18338230471616229790", "13911852 28 18192990414346924922", "14341114 328 17418102018000630667", "14573314 32 16660360363782709386", "14787075 74 17704351091173322026", "14848160 23 18040714770568845234", "14849402 71 17274249691094006984", "15183329 4 12468635019382275386", "15788980 27 18259702298360295255", "15961568 22 16081655611701173788", "17349148 13 18273220797913137570", "17844677 252 18408325479657433685", "17857418 61 18343580759199224727", "17862501 102 18202283593328377488", "17870717 6 16732985319412262443", "18222031 100 18340202999718283518", "19377110 9 17632860849298340569", "19489759 90 16515682234712527967", "19784866 170 12679465274528142561", "200 152 18342735217651481301", "20028762 73 18131067147219603510", "20567600 75 17458060443802440718", "20645477 70 18261110777282571524", "21033648 29 18188192269576950997", "21065201 7 16877938360802062241", "21150785 3 13551481388091814147", "21267235 1 18412548678967431894", "21682296 61 18268995285008652174", "21709351 56 18410011009681817293", "22393880 68 17749097894836247299", "23402539 116 18333732394973878097", "23557571 272 17458344131008952149", "23559900 14 17095243656660958908", "26918003 58 18411141325015285809", "314194 84 18413668002514557126", "34797466 226 16081383959171872934", "439807 62 18198335364188047855", "465052 167 18335706035689064006", "474229 33 18272368684960319606", "5104073 3 18341047415552430160", "5283173 99 17604139338070552245", "542803 24 13398628363919486608", "59755656 215 16950278508180436283", "7495541 125 17967816067705856652", "9849439 229 15263158016598202635" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42139, 10, -2 }, { 1301, 10, -2 }, { 19, 10, -1 }, { 121, 10, -2 }, { 344, 10, -2 }, { 38, 10, -2 }, { 15, 10, -2 }, { 347, 10, -2 }, { 104, 10, -2 }, { -133, 10, -2 }, { -18, 10, -2 }, { 183, 10, -2 }, { -3, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 88897, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2407, 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, 30, 31, 21, 2, 16, 27, 9, 32, 24, 12, 29, 25, 11, 19, 7, 20, 13, 23, 10, 14, 28, 22, 4, 18, 15, 26, 8, 6, 5, 17, 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 { "21", "1 -0.11", "10 0.3", "11 0.78", "12 0.08", "14 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "9 0.3" } }, { 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 { 44, 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 { "5", "1 1 hydrophobe", "1 3 acceptor", "6 12 13 14 15 16 17 rings", "6 13 15 18 19 20 21 rings", "7 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 } } }