PC-Compounds ::= { { id { id cid 5104459 }, 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 }, element { f, o, o, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 19, 22, 17, 5, 7, 9, 8, 12, 7, 8, 11, 17, 29, 10, 30, 13, 14, 15, 16, 13, 31, 32, 18, 33, 34, 20, 35, 21, 36, 37, 38, 39, 40, 20, 21, 41, 23, 42, 43, 24, 25, 26, 44, 27, 45, 28, 46, 28, 47, 48 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -22027, 10, -4 }, { -36666, 10, -4 }, { 9253, 10, -4 }, { 39736, 10, -4 }, { 41027, 10, -4 }, { 19134, 10, -4 }, { 26333, 10, -4 }, { 28393, 10, -4 }, { 50647, 10, -4 }, { 63136, 10, -4 }, { 479, 10, -3 }, { 54212, 10, -4 }, { 64783, 10, -4 }, { 75467, 10, -4 }, { -1809, 10, -4 }, { -254, 10, -3 }, { 21198, 10, -4 }, { 80555, 10, -4 }, { -23071, 10, -4 }, { -15741, 10, -4 }, { -16471, 10, -4 }, { -43718, 10, -4 }, { -5708, 10, -3 }, { -58373, 10, -4 }, { -68053, 10, -4 }, { -70795, 10, -4 }, { -80475, 10, -4 }, { -81846, 10, -4 }, { 26132, 10, -4 }, { 48862, 10, -4 }, { 55643, 10, -4 }, { 74852, 10, -4 }, { 83357, 10, -4 }, { 73343, 10, -4 }, { 3751, 10, -4 }, { 2458, 10, -4 }, { 28584, 10, -4 }, { 83233, 10, -4 }, { 73037, 10, -4 }, { 89491, 10, -4 }, { -21775, 10, -4 }, { -45041, 10, -4 }, { -3834, 10, -3 }, { -49827, 10, -4 }, { -67095, 10, -4 }, { -71862, 10, -4 }, { -89079, 10, -4 }, { -91517, 10, -4 } }, y { { 6504, 10, -4 }, { 8918, 10, -4 }, { -21482, 10, -4 }, { -1658, 10, -4 }, { 12143, 10, -4 }, { 6893, 10, -4 }, { -4802, 10, -4 }, { 17591, 10, -4 }, { -10291, 10, -4 }, { -5256, 10, -4 }, { 7414, 10, -4 }, { 1751, 10, -3 }, { 9222, 10, -4 }, { -1364, 10, -3 }, { 6691, 10, -4 }, { 8639, 10, -4 }, { -18184, 10, -4 }, { -17941, 10, -4 }, { 8423, 10, -4 }, { 7196, 10, -4 }, { 9143, 10, -4 }, { 3713, 10, -4 }, { -1398, 10, -4 }, { -14629, 10, -4 }, { 7142, 10, -4 }, { -19383, 10, -4 }, { 2391, 10, -4 }, { -10872, 10, -4 }, { 28133, 10, -4 }, { -20935, 10, -4 }, { 28231, 10, -4 }, { 13278, 10, -4 }, { -8288, 10, -4 }, { -22623, 10, -4 }, { 5733, 10, -4 }, { 9272, 10, -4 }, { -26295, 10, -4 }, { -9295, 10, -4 }, { -23789, 10, -4 }, { -2417, 10, -3 }, { 10382, 10, -4 }, { 11653, 10, -4 }, { -4585, 10, -4 }, { -2134, 10, -3 }, { 17495, 10, -4 }, { -29707, 10, -4 }, { 9018, 10, -4 }, { -1457, 10, -3 } }, z { { 2454, 10, -3 }, { 1358, 10, -4 }, { -2438, 10, -4 }, { -1796, 10, -4 }, { -723, 10, -4 }, { -482, 10, -4 }, { -1645, 10, -4 }, { 102, 10, -4 }, { -2822, 10, -4 }, { -2796, 10, -4 }, { -6, 10, -4 }, { -694, 10, -4 }, { -1682, 10, -4 }, { -3847, 10, -4 }, { 12262, 10, -4 }, { -11809, 10, -4 }, { -2559, 10, -4 }, { 9792, 10, -4 }, { 921, 10, -4 }, { 12725, 10, -4 }, { -11347, 10, -4 }, { -99, 10, -2 }, { -5374, 10, -4 }, { -1301, 10, -4 }, { -5297, 10, -4 }, { 2903, 10, -4 }, { -1092, 10, -4 }, { 3007, 10, -4 }, { 1021, 10, -4 }, { -3615, 10, -4 }, { 135, 10, -4 }, { -1637, 10, -4 }, { -9269, 10, -4 }, { -9787, 10, -4 }, { 21557, 10, -4 }, { -21448, 10, -4 }, { -345, 10, -3 }, { 1596, 10, -3 }, { 15203, 10, -4 }, { 8692, 10, -4 }, { -20741, 10, -4 }, { -17355, 10, -4 }, { -14691, 10, -4 }, { -1315, 10, -4 }, { -845, 10, -3 }, { 6103, 10, -4 }, { -1006, 10, -4 }, { 6283, 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 "004DE34B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761444, 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 { 40697, 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 { "10066227 49 18334856074367090386", "10100884 174 13181578206810780493", "10299344 5 18273497892666641679", "106641 1 14692564434086219735", "11135926 11 18342447124288885167", "11181472 205 12035714371987156142", "11524674 6 17203609320294191751", "11719270 70 18342454837828588934", "12166972 35 18413108381340625592", "12236239 1 17775287140886801616", "12788726 201 17060064718486186107", "13668630 136 18411702067271081902", "13685833 64 18410575088995184060", "13885169 127 18410575059658646941", "14856354 85 16415480485079123309", "15142383 8 9583525308717947742", "15183329 4 14345792755936290103", "15510794 2 18334295380078205111", "16090146 7 15430330078887736985", "1818759 1 18131075913969852342", "19841028 212 18266176137385276386", "20028762 73 18202565056217447358", "20771845 140 16773509985265658182", "21150785 3 14851605488113843309", "21267235 1 18272936003554467732", "21344244 181 17489038093357750126", "21521721 280 18059292174924306800", "21623969 137 18273220811531600559", "21792934 111 16702014266858870953", "21792961 116 17988921120502909701", "23035841 295 17346597487001583565", "232437 2 18410012148744767415", "23559900 14 18339636867152437241", "23569917 315 18271251534730755310", "23569943 247 17751633243721509610", "23576562 1 13985242062998607127", "2838139 119 10809341157677413759", "3004659 81 18334010605864796393", "3178227 256 17775004613099433678", "335352 9 18410299095699659086", "4073 2 18114185276257156611", "4098825 35 18335700499492199637", "4325135 7 18342457032303273423", "4340502 62 18341891926313017437", "5283156 175 17846500313761751896", "58083652 198 16773793736638008137", "59682541 35 14620790526964931943", "6081469 158 15864065447709311598", "9663363 56 16343979192242745993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55223, 10, -2 }, { 2478, 10, -2 }, { 19, 10, -1 }, { 108, 10, -2 }, { 1402, 10, -2 }, { 65, 10, -2 }, { 41, 10, -2 }, { 1045, 10, -2 }, { -36, 10, -2 }, { -138, 10, -2 }, { 2, 10, -2 }, { 48, 10, -2 }, { -18, 10, -2 }, { 7, 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 { 1219885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2996, 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, 56, 110, 66, 60, 109, 72, 39, 59, 126, 22, 74, 111, 128, 91, 130, 46, 127, 18, 104, 47, 116, 55, 11, 88, 98, 73, 49, 120, 132, 25, 107, 28, 125, 80, 96, 58, 31, 108, 71, 129, 102, 45, 114, 53, 118, 81, 61, 119, 16, 117, 103, 90, 10, 76, 54, 20, 77, 131, 64, 15, 21, 113, 78, 41, 115, 14, 82, 87, 34, 6, 52, 32, 29, 86, 101, 57, 26, 123, 48, 112, 84, 124, 122, 44, 92, 100, 27, 65, 7, 35, 69, 67, 51, 83, 121, 95, 85, 13, 94, 79, 106, 75, 62, 40, 50, 105, 9, 89, 38, 37, 4, 93, 12, 63, 24, 99, 30, 68, 42, 33, 36, 3, 23, 8, 17, 43, 5, 70, 2, 97, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 -0.14", "11 0.05", "12 -0.11", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 0.59", "19 0.08", "2 -0.36", "20 0.19", "21 -0.15", "22 0.42", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.06", "4 0.33", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.2", "6 -0.05", "7 -0.24", "8 -0.15", "9 -0.18" } }, { 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 { 6, 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 { "8", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 4 5 6 7 8 rings", "6 11 15 16 19 20 21 rings", "6 23 24 25 26 27 28 rings", "6 4 5 9 10 12 13 rings" } } }, count { heavy-atom 28, 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 } } }