PC-Compounds ::= { { id { id cid 53347979 }, 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 { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 21, 10, 12, 27, 8, 11, 9, 21, 32, 22, 25, 8, 9, 13, 12, 14, 11, 15, 16, 17, 28, 18, 29, 19, 30, 20, 31, 18, 33, 34, 20, 35, 36, 22, 23, 24, 37, 26, 38, 26, 40, 39 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -22663, 10, -4 }, { 37333, 10, -4 }, { -32072, 10, -4 }, { -14283, 10, -4 }, { 14284, 10, -4 }, { 20246, 10, -4 }, { -5329, 10, -4 }, { -14408, 10, -4 }, { 8502, 10, -4 }, { -32004, 10, -4 }, { -23001, 10, -4 }, { -23489, 10, -4 }, { -10877, 10, -4 }, { 16786, 10, -4 }, { -4073, 10, -3 }, { -22819, 10, -4 }, { -2593, 10, -4 }, { 11238, 10, -4 }, { -40453, 10, -4 }, { -31502, 10, -4 }, { 2789, 10, -3 }, { 30949, 10, -4 }, { 4409, 10, -3 }, { 46392, 10, -4 }, { 22876, 10, -4 }, { 35638, 10, -4 }, { -38488, 10, -4 }, { -21639, 10, -4 }, { 27556, 10, -4 }, { -47712, 10, -4 }, { -15909, 10, -4 }, { 7808, 10, -4 }, { -6913, 10, -4 }, { 17674, 10, -4 }, { -47198, 10, -4 }, { -31286, 10, -4 }, { 52498, 10, -4 }, { 56548, 10, -4 }, { 37196, 10, -4 }, { 14147, 10, -4 } }, y { { 19282, 10, -4 }, { 12158, 10, -4 }, { -34, 10, -3 }, { 85, 10, -3 }, { 7735, 10, -4 }, { -18057, 10, -4 }, { 22068, 10, -4 }, { 10571, 10, -4 }, { 20383, 10, -4 }, { -10679, 10, -4 }, { -10003, 10, -4 }, { 10392, 10, -4 }, { 34789, 10, -4 }, { 31418, 10, -4 }, { -21488, 10, -4 }, { -20411, 10, -4 }, { 45826, 10, -4 }, { 44141, 10, -4 }, { -31798, 10, -4 }, { -31267, 10, -4 }, { 4444, 10, -4 }, { -9962, 10, -4 }, { -14356, 10, -4 }, { -27932, 10, -4 }, { -31189, 10, -4 }, { -36577, 10, -4 }, { -946, 10, -4 }, { 36262, 10, -4 }, { 31018, 10, -4 }, { -21983, 10, -4 }, { -20124, 10, -4 }, { 11, 10, -4 }, { 55729, 10, -4 }, { 52743, 10, -4 }, { -40249, 10, -4 }, { -39304, 10, -4 }, { -7638, 10, -4 }, { -31772, 10, -4 }, { -47196, 10, -4 }, { -37503, 10, -4 } }, z { { 21055, 10, -4 }, { -2257, 10, -4 }, { 13535, 10, -4 }, { -8098, 10, -4 }, { -887, 10, -4 }, { 2708, 10, -4 }, { -1649, 10, -4 }, { 507, 10, -4 }, { -229, 10, -3 }, { 4138, 10, -4 }, { -6494, 10, -4 }, { 127, 10, -2 }, { -3046, 10, -4 }, { -4327, 10, -4 }, { 5546, 10, -4 }, { -15833, 10, -4 }, { -5082, 10, -4 }, { -5724, 10, -4 }, { -3826, 10, -4 }, { -14504, 10, -4 }, { -946, 10, -4 }, { 1071, 10, -4 }, { 1194, 10, -4 }, { 3119, 10, -4 }, { 4553, 10, -4 }, { 4837, 10, -4 }, { 21387, 10, -4 }, { -2639, 10, -4 }, { -5019, 10, -4 }, { 13857, 10, -4 }, { -24223, 10, -4 }, { 476, 10, -4 }, { -6188, 10, -4 }, { -7329, 10, -4 }, { -281, 10, -3 }, { -21807, 10, -4 }, { -147, 10, -4 }, { 3279, 10, -4 }, { 635, 10, -3 }, { 5841, 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 "032E068B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843215, 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 { 50779, 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 { "10064457 181 16751278211843291237", "107951 10 16669390416548149736", "11014199 57 18410855439002167070", "11552529 35 18130221558652975026", "11578080 2 17916280849415911033", "12107183 9 18340781386069062195", "12553582 1 18409169921977872486", "13004483 165 18337665304989906105", "13140716 1 18340768122598089512", "13785724 45 18340787965574590935", "138480 1 14735912233044669358", "13911987 19 17753910603418524388", "14117953 113 18198063582308315855", "14251757 5 17764887792434251390", "14790565 3 10915178471813211655", "14844126 61 17902221226991006538", "15230672 131 16968588387630120374", "16719943 64 16896796866441009030", "16728300 4 17030503042334099051", "17138139 8 16259251156423444423", "19930381 70 18192149514941085475", "20028762 73 17839179963487456806", "20775438 99 17690226739175903573", "20775530 9 18411411813186546098", "21133410 171 17323177807442110339", "21133410 52 17837186532149221470", "21421861 104 18054252057126148867", "2255824 54 17977384159297753396", "23728640 28 17760640369887543336", "238918 7 17188410469640103495", "3383291 50 17688297993853633947", "4409770 3 17975127639267680116", "463206 1 18261959642803400970", "5265222 85 17186166362866927422", "5309563 4 18409166640433603822", "5364581 5 18050259524832755994", "563151 97 17977676634113827917", "7097593 13 18342187682151101625", "9981440 41 17040065447426225233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50341, 10, -2 }, { 801, 10, -2 }, { 654, 10, -2 }, { 116, 10, -2 }, { 261, 10, -2 }, { 412, 10, -2 }, { 19, 10, -2 }, { -1045, 10, -2 }, { 77, 10, -2 }, { 178, 10, -2 }, { -11, 10, -1 }, { -124, 10, -2 }, { -9, 10, -2 }, { -197, 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 { 1121463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2629, 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, 15, 29, 22, 24, 31, 17, 27, 7, 10, 21, 8, 14, 25, 16, 13, 3, 30, 19, 4, 12, 9, 28, 18, 11, 20, 26, 6, 23, 5, 2 } } } } }, 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 -0.57", "10 0.12", "11 0.18", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 0.4", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "5 -0.55", "6 -0.62", "7 0.09", "8 0.36", "9 0.12" } }, { 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 { 4, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 10 11 15 16 19 20 rings", "6 3 4 8 10 11 12 rings", "6 6 22 23 24 25 26 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 26, 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 10 } } }