PC-Compound ::= { id { id cid 4232750 }, 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 }, element { cl, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 13, 12, 14, 12, 10, 11, 13, 13, 15, 31, 8, 9, 12, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 16, 32, 33, 17, 18, 34, 35, 36, 19, 37, 20, 38, 21, 39, 21, 40 }, order { single, double, 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, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 47063, 10, -4 }, { 544, 10, -3 }, { -41999, 10, -4 }, { -22896, 10, -4 }, { -1717, 10, -4 }, { 21437, 10, -4 }, { -2649, 10, -3 }, { -13276, 10, -4 }, { -26258, 10, -4 }, { -1018, 10, -4 }, { -13733, 10, -4 }, { -29967, 10, -4 }, { 8557, 10, -4 }, { -46558, 10, -4 }, { 27584, 10, -4 }, { -59947, 10, -4 }, { 38332, 10, -4 }, { 22707, 10, -4 }, { 44383, 10, -4 }, { 28758, 10, -4 }, { 39596, 10, -4 }, { -34463, 10, -4 }, { -12635, 10, -4 }, { -13045, 10, -4 }, { -35151, 10, -4 }, { -26457, 10, -4 }, { -38, 10, -3 }, { 7808, 10, -4 }, { -1379, 10, -3 }, { -13846, 10, -4 }, { 27769, 10, -4 }, { -47609, 10, -4 }, { -39285, 10, -4 }, { -63733, 10, -4 }, { -59091, 10, -4 }, { -67281, 10, -4 }, { 42114, 10, -4 }, { 14443, 10, -4 }, { 52818, 10, -4 }, { 24955, 10, -4 } }, y { { -34053, 10, -4 }, { 38463, 10, -4 }, { -758, 10, -3 }, { -178, 10, -2 }, { 14555, 10, -4 }, { 19148, 10, -4 }, { 5794, 10, -4 }, { 5715, 10, -4 }, { 15733, 10, -4 }, { 4779, 10, -4 }, { 14365, 10, -4 }, { -7946, 10, -4 }, { 23014, 10, -4 }, { -20091, 10, -4 }, { 6395, 10, -4 }, { -18022, 10, -4 }, { 3898, 10, -4 }, { -3294, 10, -4 }, { -8668, 10, -4 }, { -1586, 10, -3 }, { -18547, 10, -4 }, { 8614, 10, -4 }, { 15107, 10, -4 }, { -2391, 10, -4 }, { 14866, 10, -4 }, { 25879, 10, -4 }, { -5186, 10, -4 }, { 632, 10, -3 }, { 21825, 10, -4 }, { 4638, 10, -4 }, { 26737, 10, -4 }, { -27311, 10, -4 }, { -23864, 10, -4 }, { -2741, 10, -3 }, { -10683, 10, -4 }, { -14077, 10, -4 }, { 11529, 10, -4 }, { -1373, 10, -4 }, { -10621, 10, -4 }, { -23446, 10, -4 } }, z { { 2014, 10, -4 }, { 9359, 10, -4 }, { 264, 10, -4 }, { -7754, 10, -4 }, { 1001, 10, -4 }, { 966, 10, -4 }, { -11077, 10, -4 }, { -18843, 10, -4 }, { 591, 10, -4 }, { -9767, 10, -4 }, { 9223, 10, -4 }, { -6138, 10, -4 }, { 361, 10, -3 }, { 5507, 10, -4 }, { 1221, 10, -4 }, { 12261, 10, -4 }, { -7142, 10, -4 }, { 9824, 10, -4 }, { -6897, 10, -4 }, { 1007, 10, -3 }, { 1709, 10, -4 }, { -18083, 10, -4 }, { -24502, 10, -4 }, { -26222, 10, -4 }, { 6932, 10, -4 }, { -3605, 10, -4 }, { -5289, 10, -4 }, { -16042, 10, -4 }, { 17205, 10, -4 }, { 14311, 10, -4 }, { -1468, 10, -4 }, { -2668, 10, -4 }, { 12782, 10, -4 }, { 16398, 10, -4 }, { 20343, 10, -4 }, { 515, 10, -3 }, { -13885, 10, -4 }, { 16603, 10, -4 }, { -13471, 10, -4 }, { 16863, 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 "0040962E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 629077, 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 { 25371, 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 { "11578080 2 18118942730270306044", "12107183 9 18272103677879375561", "12553582 1 18271516568001846638", "12633257 1 17917438682836719263", "13103583 49 18200894949572974395", "13140716 1 18200308810579633112", "13533116 47 18266744774043371163", "13911852 28 18411979157213329527", "13955234 65 18126004016537897369", "14251764 30 18408327709157150811", "14866123 147 17909266875815877273", "15042514 8 18197502818150557809", "15375462 189 18340483482024753399", "15475509 35 18119542174365039091", "15537594 2 18341615974596145574", "16752209 62 17836626544916041436", "17492 89 18337954463943255646", "193927 3 18413108333784190326", "20291156 8 18341608200910755876", "20567600 75 18114735049799598551", "20775530 9 18334565820287471902", "21033648 29 15841279134116814601", "21713013 43 17822567209953272534", "221490 88 18408601483077391368", "22950370 63 18410581660284395946", "23379529 103 18269841917699907694", "23559900 14 18188200001092882533", "2838139 119 10591775238174832011", "3057174 1 11963389605293248304", "3117164 225 18342466963100982025", "314173 41 18341054115716910780", "3323516 105 18261106421726810617", "3421961 26 18340767147324288216", "345986 75 17989211451485569707", "458136 41 17905325487318440709", "46194498 28 17313668272995262853", "465052 167 18270689774160624895", "5104073 3 18201155464581623680", "5486654 36 18336831896730003425", "57527585 21 15576720143899888854", "633830 44 12685929191528875004", "7097593 13 18057878241773580397", "7970288 3 18339361868459258362", "88748 71 18335703806100111386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41619, 10, -2 }, { 1051, 10, -2 }, { 373, 10, -2 }, { 127, 10, -2 }, { 471, 10, -2 }, { 114, 10, -2 }, { 24, 10, -2 }, { -1204, 10, -2 }, { -169, 10, -2 }, { -136, 10, -2 }, { -141, 10, -2 }, { 6, 10, -1 }, { 7, 10, -2 }, { 52, 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 { 843624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2445, 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, 66, 57, 155, 5, 180, 80, 18, 73, 135, 19, 96, 20, 131, 140, 122, 100, 174, 14, 156, 97, 148, 25, 56, 116, 7, 78, 124, 60, 13, 106, 27, 54, 170, 111, 161, 17, 113, 164, 9, 176, 11, 82, 181, 74, 137, 88, 53, 42, 81, 85, 165, 22, 160, 121, 83, 28, 55, 118, 64, 149, 136, 158, 110, 3, 23, 126, 6, 102, 153, 175, 112, 30, 46, 92, 67, 2, 172, 159, 93, 39, 84, 145, 117, 179, 169, 139, 151, 76, 21, 144, 10, 138, 75, 89, 70, 173, 63, 87, 32, 68, 114, 40, 150, 50, 163, 44, 134, 29, 16, 125, 37, 171, 152, 99, 142, 52, 103, 127, 62, 133, 157, 31, 94, 101, 49, 8, 146, 143, 51, 79, 120, 105, 58, 119, 36, 4, 12, 132, 71, 59, 98, 33, 43, 141, 48, 15, 47, 41, 177, 154, 128, 95, 61, 168, 38, 24, 167, 178, 109, 115, 77, 65, 45, 69, 90, 107, 129, 123, 104, 162, 108, 130, 147, 91, 72, 34, 86, 166, 35, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "23", "1 -0.18", "10 0.3", "11 0.3", "12 0.66", "13 0.5", "14 0.28", "15 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 0.18", "3 -0.43", "31 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.66", "6 -0.55", "7 0.06" } }, { 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 { 72, 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 { "5", "1 2 acceptor", "1 4 acceptor", "1 6 donor", "6 15 17 18 19 20 21 rings", "6 5 7 8 9 10 11 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 2 } }