PC-Compounds ::= { { id { id cid 66460347 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 8, 9, 13, 20, 8, 10, 6, 7, 22, 8, 23, 24, 11, 12, 10, 16, 17, 14, 25, 15, 26, 14, 15, 27, 28, 18, 29, 19, 30, 19, 31, 32, 21, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 22, 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 }, conformers { { x { { 12472, 10, -4 }, { -28687, 10, -4 }, { 40486, 10, -4 }, { -15499, 10, -4 }, { 3616, 10, -4 }, { -7786, 10, -4 }, { 13472, 10, -4 }, { -1647, 10, -3 }, { -33331, 10, -4 }, { -25104, 10, -4 }, { 20453, 10, -4 }, { 15569, 10, -4 }, { 31633, 10, -4 }, { 29535, 10, -4 }, { 2465, 10, -3 }, { -43522, 10, -4 }, { -2717, 10, -3 }, { -45355, 10, -4 }, { -37297, 10, -4 }, { 42287, 10, -4 }, { 4605, 10, -3 }, { -83, 10, -3 }, { -13927, 10, -4 }, { -3623, 10, -4 }, { 1904, 10, -3 }, { 10196, 10, -4 }, { 34968, 10, -4 }, { 26239, 10, -4 }, { -49852, 10, -4 }, { -20931, 10, -4 }, { -53187, 10, -4 }, { -3887, 10, -3 }, { 33083, 10, -4 }, { 50286, 10, -4 }, { 47615, 10, -4 }, { 38202, 10, -4 }, { 5521, 10, -3 } }, y { { -4273, 10, -3 }, { -15534, 10, -4 }, { 15225, 10, -4 }, { -1924, 10, -4 }, { -27617, 10, -4 }, { -25263, 10, -4 }, { -16171, 10, -4 }, { -13727, 10, -4 }, { 893, 10, -4 }, { 6571, 10, -4 }, { -11985, 10, -4 }, { -9806, 10, -4 }, { 4926, 10, -4 }, { -1437, 10, -4 }, { 742, 10, -4 }, { 8224, 10, -4 }, { 20069, 10, -4 }, { 21562, 10, -4 }, { 27427, 10, -4 }, { 23256, 10, -4 }, { 37299, 10, -4 }, { -29463, 10, -4 }, { -34349, 10, -4 }, { -23843, 10, -4 }, { -16861, 10, -4 }, { -12947, 10, -4 }, { 1322, 10, -4 }, { 5666, 10, -4 }, { 3711, 10, -4 }, { 2475, 10, -3 }, { 27416, 10, -4 }, { 37813, 10, -4 }, { 23964, 10, -4 }, { 1896, 10, -3 }, { 43721, 10, -4 }, { 41681, 10, -4 }, { 37197, 10, -4 } }, z { { 2374, 10, -4 }, { -6362, 10, -4 }, { -5268, 10, -4 }, { 11134, 10, -4 }, { -1578, 10, -4 }, { 8679, 10, -4 }, { -2569, 10, -4 }, { 5473, 10, -4 }, { -3931, 10, -4 }, { 5844, 10, -4 }, { 8758, 10, -4 }, { -14803, 10, -4 }, { -4384, 10, -4 }, { 785, 10, -3 }, { -15711, 10, -4 }, { -1022, 10, -3 }, { 9432, 10, -4 }, { -6485, 10, -4 }, { 3212, 10, -4 }, { 6388, 10, -4 }, { 2168, 10, -4 }, { -11427, 10, -4 }, { 9355, 10, -4 }, { 18737, 10, -4 }, { 18364, 10, -4 }, { -23711, 10, -4 }, { 16839, 10, -4 }, { -25266, 10, -4 }, { -17799, 10, -4 }, { 16993, 10, -4 }, { -11231, 10, -4 }, { 5988, 10, -4 }, { 12321, 10, -4 }, { 12519, 10, -4 }, { 10881, 10, -4 }, { -4088, 10, -4 }, { -3831, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F61ABB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 508277, 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 { 25444, 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 18413392046496832349", "10937287 8 18409729594829068328", "11370993 70 18410009961504165860", "11640471 11 18187365428258493111", "12107183 9 18262782048511717224", "12173636 292 18337112379210949143", "12633257 1 18115856435030882408", "12788726 201 18050270763591933591", "13103583 49 12108056739278416684", "13134695 92 17760087315486751974", "13590594 115 17402055491670033138", "13965767 371 17895469233152872636", "13994607 96 17983296220609515724", "14123250 116 17987812808344713289", "14251764 38 18342175583413156840", "14251764 75 18340779190582138425", "14466204 15 18266171730869357434", "14468879 13 18260835903560007617", "14739800 52 18051674827888834024", "14848178 96 18411699863700073472", "14957384 54 18335412513344743760", "15163728 17 18337404811028552932", "17834072 32 18410857685137966792", "17980427 23 18051383233262428186", "18186145 218 17608097464504472499", "20671657 1 18193562159934211623", "21095088 737 18270398420505873665", "21860390 5 18054787278391159366", "21864079 5 18410012143299592217", "22749437 52 18335703784878105757", "22950370 63 9439128692757079632", "23559900 14 18269271262136923854", "2838139 119 18198336459040522364", "3117164 225 18336813300254880544", "345986 75 16163269791161474731", "3472631 163 18342454790863491301", "43658 37 18336828585431478621", "469060 322 18118986886654204299", "474 4 18189053093045315587", "526903 126 18412547617561721105", "56633871 153 8214148477790793929", "5895379 119 17483959276663895233", "6328613 192 18187937196771374996", "67856867 119 18266166254295626323", "7808743 9 18122625217690596936", "84936 182 18341048506284082306", "9971528 1 17763457318578562082", "9981440 41 18336540616032155242" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42704, 10, -2 }, { 924, 10, -2 }, { 458, 10, -2 }, { 121, 10, -2 }, { 38, 10, -2 }, { 73, 10, -2 }, { -22, 10, -2 }, { -1102, 10, -2 }, { -1, 10, 0 }, { -296, 10, -2 }, { 79, 10, -2 }, { -12, 10, -2 }, { 5, 10, -2 }, { 18, 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 { 895197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2445, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 61, 9, 17, 48, 60, 16, 3, 63, 62, 34, 46, 59, 12, 44, 13, 49, 39, 52, 58, 31, 27, 43, 8, 29, 4, 11, 35, 6, 7, 18, 37, 55, 28, 54, 20, 38, 50, 25, 45, 24, 33, 26, 10, 19, 23, 56, 21, 53, 5, 22, 41, 30, 64, 32, 40, 42, 47, 15, 51, 2, 14, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.29", "10 0.23", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 0.43", "6 0.18", "7 -0.14", "8 0.2", "9 0.04" } }, { 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 { 5, 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 { "5", "1 3 acceptor", "1 4 acceptor", "5 2 4 8 9 10 rings", "6 7 11 12 13 14 15 rings", "6 9 10 16 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }