PC-Compound ::= { id { id cid 2825579 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21 }, aid2 { 7, 47, 22, 4, 7, 8, 13, 5, 9, 23, 6, 14, 24, 10, 11, 25, 12, 16, 10, 26, 27, 12, 28, 29, 30, 31, 15, 17, 18, 32, 33, 34, 35, 36, 19, 37, 19, 21, 38, 39, 40, 20, 41, 42, 43, 44, 45, 46, 22, 48, 49, 22, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 9, below 23, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 14, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 10, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 12, bottom 3, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 15, bottom 17, below 18, parity any, type tetrahedral } }, 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 }, conformers { { x { { -45646, 10, -4 }, { 57478, 10, -4 }, { -26997, 10, -4 }, { -18834, 10, -4 }, { -4212, 10, -4 }, { 3146, 10, -4 }, { -39352, 10, -4 }, { -18946, 10, -4 }, { -20727, 10, -4 }, { -4582, 10, -4 }, { 18424, 10, -4 }, { -33172, 10, -4 }, { -30937, 10, -4 }, { 3491, 10, -4 }, { 2469, 10, -3 }, { -50186, 10, -4 }, { 25482, 10, -4 }, { 20605, 10, -4 }, { 165, 10, -2 }, { 40681, 10, -4 }, { 37148, 10, -4 }, { 45947, 10, -4 }, { -23602, 10, -4 }, { -4726, 10, -4 }, { 2724, 10, -4 }, { -24169, 10, -4 }, { -18416, 10, -4 }, { -22098, 10, -4 }, { -12149, 10, -4 }, { 227, 10, -4 }, { -465, 10, -3 }, { -30357, 10, -4 }, { -40153, 10, -4 }, { -35804, 10, -4 }, { -22234, 10, -4 }, { -37823, 10, -4 }, { -1781, 10, -4 }, { -58137, 10, -4 }, { -46287, 10, -4 }, { -55097, 10, -4 }, { 22248, 10, -4 }, { 22584, 10, -4 }, { 31198, 10, -4 }, { 17102, 10, -4 }, { 15401, 10, -4 }, { 21248, 10, -4 }, { -49015, 10, -4 }, { 44237, 10, -4 }, { 44902, 10, -4 }, { 41355, 10, -4 } }, y { { 1179, 10, -3 }, { -1557, 10, -4 }, { 4509, 10, -4 }, { -8658, 10, -4 }, { -6821, 10, -4 }, { 4203, 10, -4 }, { 343, 10, -4 }, { 15946, 10, -4 }, { -14872, 10, -4 }, { 17425, 10, -4 }, { 495, 10, -3 }, { -8346, 10, -4 }, { 9103, 10, -4 }, { -19758, 10, -4 }, { -8934, 10, -4 }, { -7547, 10, -4 }, { 15065, 10, -4 }, { 9331, 10, -4 }, { -2053, 10, -3 }, { 14607, 10, -4 }, { -10828, 10, -4 }, { 578, 10, -4 }, { -15522, 10, -4 }, { -3698, 10, -4 }, { 1475, 10, -4 }, { 25507, 10, -4 }, { 14345, 10, -4 }, { -25714, 10, -4 }, { -13286, 10, -4 }, { 25331, 10, -4 }, { 20828, 10, -4 }, { -2246, 10, -4 }, { -15896, 10, -4 }, { 1106, 10, -4 }, { 1219, 10, -3 }, { 17612, 10, -4 }, { -28872, 10, -4 }, { -10576, 10, -4 }, { -16569, 10, -4 }, { -1362, 10, -4 }, { 25315, 10, -4 }, { 12989, 10, -4 }, { 9053, 10, -4 }, { 19572, 10, -4 }, { 2843, 10, -4 }, { -30309, 10, -4 }, { 17285, 10, -4 }, { 18551, 10, -4 }, { 20814, 10, -4 }, { -20743, 10, -4 } }, z { { -10927, 10, -4 }, { -9921, 10, -4 }, { 3365, 10, -4 }, { 3744, 10, -4 }, { 8343, 10, -4 }, { 284, 10, -4 }, { -5237, 10, -4 }, { -3453, 10, -4 }, { -10236, 10, -4 }, { 1661, 10, -4 }, { 3944, 10, -4 }, { -16314, 10, -4 }, { 17532, 10, -4 }, { 8255, 10, -4 }, { 1939, 10, -4 }, { 2253, 10, -4 }, { -5495, 10, -4 }, { 18621, 10, -4 }, { 5156, 10, -4 }, { -4579, 10, -4 }, { -2728, 10, -4 }, { -6208, 10, -4 }, { 10902, 10, -4 }, { 18863, 10, -4 }, { -10371, 10, -4 }, { -2121, 10, -4 }, { -14292, 10, -4 }, { -9382, 10, -4 }, { -1684, 10, -3 }, { -4189, 10, -4 }, { 12067, 10, -4 }, { -24985, 10, -4 }, { -20103, 10, -4 }, { 23211, 10, -4 }, { 23403, 10, -4 }, { 17136, 10, -4 }, { 10947, 10, -4 }, { -4667, 10, -4 }, { 7049, 10, -4 }, { 9844, 10, -4 }, { -3342, 10, -4 }, { -15891, 10, -4 }, { 21415, 10, -4 }, { 20285, 10, -4 }, { 25736, 10, -4 }, { 5096, 10, -4 }, { -3649, 10, -4 }, { 4992, 10, -4 }, { -12564, 10, -4 }, { -4107, 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 "002B1D6B00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730528, 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 { 35729, 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 { "10498660 4 18260542333638912253", "11796584 16 15482675684117656382", "12236239 1 18202006529773644793", "12507560 40 13335001781946160954", "12553582 1 18340758308497792641", "12670546 177 18272090504676699134", "12788726 201 17631735946314573249", "128620 24 18335417988874060565", "13221675 6 18412260606045261171", "13224815 77 18409444795341923025", "13288520 33 17203333299239754100", "13583140 156 15936408987347075200", "14294032 229 16772401613595312505", "15183329 4 18114190701423421630", "15196674 1 18334857186372632103", "15209289 33 18343869913276702586", "15536298 74 18059283357319401432", "16752209 62 17560508500914722473", "16945 1 18260824873772644323", "17349148 13 18261100894388802378", "18186145 218 18187638145807105526", "19862831 5 18272083911527391951", "200 152 18060140938019229832", "20645477 70 18041275470255101514", "21033648 29 17240474836322806916", "21267235 1 18411991268619787695", "21634736 98 18270958059107867324", "21637258 2 15841267056885140590", "22094290 60 17132116827254680313", "221357 26 18413388726344700933", "22393880 68 18341321262487608303", "22854114 59 10953457436062546014", "231179 274 17022896865748315324", "23402539 116 18408603660905489404", "23402655 69 18410571747484208500", "23493267 7 17313104180675531584", "23557571 272 15123514679092386666", "23559900 14 18270118045631816464", "25 1 18186516605413725362", "2748010 2 17903354058505338792", "2871803 45 18409163303269778068", "296302 2 15357693080818102145", "3082319 5 18342735230130175310", "3286 77 17489864960070749680", "4028521 119 18333446538818971013", "4280585 95 17480309963930059038", "474 4 18186802508332614332", "5104073 3 18335701607023654497", "542803 24 17095241419035400821", "633830 44 18333444348369780407", "90525 40 18059853914087405711", "9981440 41 17121120873590842728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44101, 10, -2 }, { 964, 10, -2 }, { 192, 10, -2 }, { 132, 10, -2 }, { 223, 10, -2 }, { 18, 10, -2 }, { -22, 10, -2 }, { -46, 10, -2 }, { 312, 10, -2 }, { 28, 10, -2 }, { -9, 10, -2 }, { -48, 10, -2 }, { -9, 10, -2 }, { -37, 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 { 953067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 24, 29, 20, 9, 19, 18, 17, 7, 25, 32, 10, 15, 3, 21, 6, 23, 31, 11, 8, 12, 26, 16, 33, 2, 5, 13, 1, 30, 28, 22, 27, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "15", "1 -0.68", "11 0.14", "14 -0.29", "15 -0.14", "19 -0.15", "2 -0.57", "20 0.06", "21 -0.14", "22 0.49", "37 0.15", "46 0.15", "47 0.4", "5 0.14", "50 0.15", "7 0.28" } }, { 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 { 14, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "5 3 4 7 9 12 rings", "6 11 15 17 20 21 22 rings", "6 3 4 5 6 8 10 rings", "6 5 6 11 14 15 19 rings" } } }, count { heavy-atom 22, atom-chiral 6, atom-chiral-def 1, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }