PC-Compounds ::= { { id { id cid 170819 }, 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 }, element { o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 12, 26, 25, 26, 5, 6, 7, 27, 8, 10, 28, 9, 16, 29, 11, 14, 30, 10, 13, 31, 12, 15, 19, 32, 33, 13, 18, 21, 17, 20, 22, 15, 34, 35, 36, 37, 17, 38, 39, 40, 41, 23, 42, 43, 44, 45, 46, 24, 47, 48, 49, 50, 51, 25, 52, 25, 53, 54, 26, 55, 56 }, order { single, single, double, 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, 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 } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 10, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 9, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 11, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 13, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 18, bottom 13, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 17, bottom 9, below 20, parity counterclockwise, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 45076, 10, -4 }, { -63146, 10, -4 }, { 59506, 10, -4 }, { -3287, 10, -4 }, { -11797, 10, -4 }, { 10885, 10, -4 }, { -9508, 10, -4 }, { -2656, 10, -3 }, { 20241, 10, -4 }, { -17632, 10, -4 }, { -24537, 10, -4 }, { 33671, 10, -4 }, { -32738, 10, -4 }, { -316, 10, -4 }, { 14186, 10, -4 }, { 18874, 10, -4 }, { 33513, 10, -4 }, { -30011, 10, -4 }, { 22033, 10, -4 }, { 35909, 10, -4 }, { -26001, 10, -4 }, { -4501, 10, -3 }, { -45141, 10, -4 }, { 43292, 10, -4 }, { -51901, 10, -4 }, { 50398, 10, -4 }, { -2653, 10, -4 }, { -8718, 10, -4 }, { 9899, 10, -4 }, { -9617, 10, -4 }, { -3292, 10, -3 }, { -18316, 10, -4 }, { -15526, 10, -4 }, { -419, 10, -4 }, { -4059, 10, -4 }, { 14003, 10, -4 }, { 20294, 10, -4 }, { 15881, 10, -4 }, { 17546, 10, -4 }, { 39717, 10, -4 }, { 37467, 10, -4 }, { -27081, 10, -4 }, { -25568, 10, -4 }, { 26652, 10, -4 }, { 28486, 10, -4 }, { 1261, 10, -3 }, { 2685, 10, -3 }, { 42563, 10, -4 }, { -2224, 10, -3 }, { -20625, 10, -4 }, { -36489, 10, -4 }, { -50507, 10, -4 }, { -48237, 10, -4 }, { -48578, 10, -4 }, { 36539, 10, -4 }, { 50432, 10, -4 } }, y { { -1593, 10, -4 }, { -9191, 10, -4 }, { -18855, 10, -4 }, { 9711, 10, -4 }, { 21601, 10, -4 }, { 10993, 10, -4 }, { -3712, 10, -4 }, { 19864, 10, -4 }, { -477, 10, -4 }, { 23974, 10, -4 }, { -5324, 10, -4 }, { 4312, 10, -4 }, { 6426, 10, -4 }, { -15688, 10, -4 }, { -13724, 10, -4 }, { 23572, 10, -4 }, { 19616, 10, -4 }, { -18762, 10, -4 }, { -1429, 10, -4 }, { 1108, 10, -4 }, { -5281, 10, -4 }, { 4798, 10, -4 }, { -20069, 10, -4 }, { -12085, 10, -4 }, { -8296, 10, -4 }, { -11488, 10, -4 }, { 9555, 10, -4 }, { 30406, 10, -4 }, { 10749, 10, -4 }, { -3408, 10, -4 }, { 27539, 10, -4 }, { 34232, 10, -4 }, { 16888, 10, -4 }, { -17513, 10, -4 }, { -24848, 10, -4 }, { -14046, 10, -4 }, { -22217, 10, -4 }, { 3203, 10, -3 }, { 26604, 10, -4 }, { 22296, 10, -4 }, { 25275, 10, -4 }, { -19769, 10, -4 }, { -27258, 10, -4 }, { 753, 10, -3 }, { -9906, 10, -4 }, { -2928, 10, -4 }, { 823, 10, -4 }, { 8547, 10, -4 }, { 3949, 10, -4 }, { -13656, 10, -4 }, { -6122, 10, -4 }, { 13233, 10, -4 }, { -29165, 10, -4 }, { -20826, 10, -4 }, { -20667, 10, -4 }, { -12803, 10, -4 } }, z { { -452, 10, -3 }, { 10791, 10, -4 }, { -216, 10, -4 }, { -5733, 10, -4 }, { -2281, 10, -4 }, { -13, 10, -4 }, { -825, 10, -4 }, { -1, 10, -2 }, { -4488, 10, -4 }, { 11382, 10, -4 }, { -5313, 10, -4 }, { 1911, 10, -4 }, { 365, 10, -4 }, { -4399, 10, -4 }, { 453, 10, -4 }, { -3269, 10, -4 }, { -67, 10, -3 }, { 282, 10, -4 }, { -19935, 10, -4 }, { 16665, 10, -4 }, { -20697, 10, -4 }, { 566, 10, -3 }, { -575, 10, -4 }, { 16394, 10, -4 }, { 5896, 10, -4 }, { 3238, 10, -4 }, { -16664, 10, -4 }, { -7841, 10, -4 }, { 10952, 10, -4 }, { 10187, 10, -4 }, { -4421, 10, -4 }, { 14822, 10, -4 }, { 19292, 10, -4 }, { -15188, 10, -4 }, { 301, 10, -4 }, { 11404, 10, -4 }, { -2831, 10, -4 }, { 3009, 10, -4 }, { -13715, 10, -4 }, { -9306, 10, -4 }, { 7837, 10, -4 }, { 10828, 10, -4 }, { -5041, 10, -4 }, { -24199, 10, -4 }, { -22527, 10, -4 }, { -25259, 10, -4 }, { 22769, 10, -4 }, { 21242, 10, -4 }, { -25223, 10, -4 }, { -25257, 10, -4 }, { -23762, 10, -4 }, { 9722, 10, -4 }, { 4693, 10, -4 }, { -10937, 10, -4 }, { 16481, 10, -4 }, { 24636, 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 "00029B4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 878936, 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 { 35615, 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 { "10319926 262 18200302200935934914", "10366900 7 14129060313465958820", "11607047 403 16047839199823735123", "12166972 35 17894634768093755188", "12236239 1 17967256369063653860", "12403259 226 18409442587945725132", "12422481 6 18131075913558161383", "12553582 1 18410002243421080492", "12633257 1 16773512260811775737", "12788726 201 18200891641799680193", "13009979 54 18341054030208520136", "13140716 1 18268989967453666787", "13224815 77 18341612641748697437", "13533116 47 18260268581139760146", "13583140 156 15482087433055095902", "13675066 3 17989485225364261374", "13862211 1 18412544345134433567", "14178342 30 18198911305293451648", "14341114 176 18410856564256523424", "14341114 328 18342464785151538331", "14420673 8 18053665776932052814", "14790565 3 17184476954013140077", "15042514 8 18339362946363803968", "15196674 1 18410855490304027501", "15209289 33 18334857199379074362", "15788980 27 17967809448971316775", "15927050 60 17476645746328394557", "17349148 13 18186802473941396282", "17492 89 18410571825152666582", "1813 80 17530962513993656013", "19784866 240 17676491631141496311", "200 152 17095241415051663181", "20028762 73 18343298201633183007", "20261772 1 18273214222413159359", "21033648 29 17345453930389300458", "21267235 1 18408892823388375962", "21792934 111 18413387632161924673", "22182313 1 17916591912236986317", "23402539 116 18342168973437045247", "23522609 53 18046662011853013404", "23557571 272 17989213615895956433", "23559900 14 18201166438112151966", "23598288 3 18272643558999369725", "25147074 1 18263099789327702516", "2838139 119 13900530018011623779", "3004659 81 18040714779311565659", "312423 11 18335146405481683500", "335352 9 18410573955683071829", "3472631 163 9655568630437373738", "350125 39 18411984658886795120", "3680242 22 18410020944199317649", "392239 28 18337687390192115411", "465052 167 18334582360089958170", "5104073 3 18342458148931727305", "59755656 215 18338235964146503406" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51746, 10, -2 }, { 1159, 10, -2 }, { 243, 10, -2 }, { 132, 10, -2 }, { 4, 10, -1 }, { 83, 10, -2 }, { 22, 10, -2 }, { -589, 10, -2 }, { -354, 10, -2 }, { 25, 10, -2 }, { -21, 10, -2 }, { -33, 10, -2 }, { -15, 10, -2 }, { -47, 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 { 1142112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2771, 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 "2010.07.16" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "10 -0.2", "11 0.14", "12 0.28", "13 -0.18", "2 -0.57", "22 -0.14", "23 0.06", "24 0.06", "25 0.49", "26 0.66", "28 0.1", "3 -0.57", "31 0.1", "32 0.1", "33 0.1", "4 0.09", "5 -0.19", "52 0.15", "8 -0.06" } }, { 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 { 2, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "5 1 12 20 24 26 rings", "5 6 9 12 16 17 rings", "6 11 13 18 22 23 25 rings", "6 4 6 7 9 14 15 rings", "7 4 5 7 8 10 11 13 rings" } } }, count { heavy-atom 26, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }