PC-Compounds ::= { { id { id cid 4909736 }, 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 }, element { s, f, f, o, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24 }, aid2 { 16, 17, 23, 25, 20, 11, 12, 16, 7, 14, 27, 13, 10, 12, 19, 20, 33, 16, 34, 35, 13, 15, 15, 18, 26, 20, 28, 29, 30, 31, 32, 21, 22, 23, 36, 24, 37, 25, 25, 38 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 1678, 10, -4 }, { -72515, 10, -4 }, { -82822, 10, -4 }, { -27038, 10, -4 }, { 28659, 10, -4 }, { 70413, 10, -4 }, { 57141, 10, -4 }, { 34679, 10, -4 }, { -29599, 10, -4 }, { 21019, 10, -4 }, { 2938, 10, -3 }, { 39074, 10, -4 }, { 5321, 10, -3 }, { 74952, 10, -4 }, { 63879, 10, -4 }, { 18208, 10, -4 }, { -8041, 10, -4 }, { 89178, 10, -4 }, { -4304, 10, -3 }, { -22582, 10, -4 }, { -51218, 10, -4 }, { -483, 10, -2 }, { -64657, 10, -4 }, { -61741, 10, -4 }, { -69919, 10, -4 }, { 63647, 10, -4 }, { 75785, 10, -4 }, { -4692, 10, -4 }, { -6878, 10, -4 }, { 92791, 10, -4 }, { 95262, 10, -4 }, { 90792, 10, -4 }, { -24319, 10, -4 }, { 25978, 10, -4 }, { 2371, 10, -3 }, { -47896, 10, -4 }, { -42044, 10, -4 }, { -65841, 10, -4 } }, y { { -2526, 10, -4 }, { -9653, 10, -4 }, { 12263, 10, -4 }, { -20216, 10, -4 }, { 1503, 10, -4 }, { 10169, 10, -4 }, { 9152, 10, -4 }, { -939, 10, -3 }, { -985, 10, -4 }, { -10694, 10, -4 }, { 9391, 10, -4 }, { -2047, 10, -4 }, { 1666, 10, -4 }, { 3626, 10, -4 }, { -2071, 10, -4 }, { -416, 10, -3 }, { -12054, 10, -4 }, { 3531, 10, -4 }, { 2363, 10, -4 }, { -11736, 10, -4 }, { -547, 10, -3 }, { 13538, 10, -4 }, { -2127, 10, -4 }, { 16879, 10, -4 }, { 9048, 10, -4 }, { -8056, 10, -4 }, { 1551, 10, -3 }, { -22476, 10, -4 }, { -7902, 10, -4 }, { 13714, 10, -4 }, { -958, 10, -4 }, { -2242, 10, -4 }, { 5244, 10, -4 }, { 4375, 10, -4 }, { 1783, 10, -3 }, { -14266, 10, -4 }, { 19732, 10, -4 }, { 2558, 10, -3 } }, z { { 7007, 10, -4 }, { 12928, 10, -4 }, { 237, 10, -4 }, { 6969, 10, -4 }, { 6203, 10, -4 }, { 865, 10, -3 }, { 105, 10, -2 }, { -11793, 10, -4 }, { -6362, 10, -4 }, { -10278, 10, -4 }, { 17936, 10, -4 }, { -1823, 10, -4 }, { 165, 10, -4 }, { -2424, 10, -4 }, { -8218, 10, -4 }, { 316, 10, -4 }, { -4914, 10, -4 }, { -6198, 10, -4 }, { -4694, 10, -4 }, { -722, 10, -4 }, { 3451, 10, -4 }, { -11174, 10, -4 }, { 5115, 10, -4 }, { -951, 10, -3 }, { -1366, 10, -4 }, { -17217, 10, -4 }, { 15369, 10, -4 }, { -5108, 10, -4 }, { -14976, 10, -4 }, { -7962, 10, -4 }, { 172, 10, -3 }, { -15359, 10, -4 }, { -12437, 10, -4 }, { 26131, 10, -4 }, { 17224, 10, -4 }, { 878, 10, -3 }, { -17551, 10, -4 }, { -14553, 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 "004AEAA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 422241, 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 { 53371, 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 { "10 15 18187364324720774003", "10299344 5 16370444462302150736", "106641 1 15285361725501501493", "10670039 82 17775004549171193561", "12236239 1 16732979812631134202", "12643181 29 10663815283066072261", "12838862 33 17274811451298904866", "13668630 136 10447928377742618613", "14123256 10 17632859720138718160", "14251764 18 15791733009691453390", "14251764 46 18409168813654751063", "14428016 248 16877952655128145428", "14849402 71 16081663278396755180", "14933364 13 18333168362287518237", "15183329 4 16559028277451242687", "15419008 47 18342171163581138497", "155225 1 18409729522769958725", "15690457 1 11891338660122870785", "15716309 27 13190341270604935363", "18335252 114 17203605991362090712", "20281389 69 18260544515719564916", "21033648 29 18270104842864866960", "21095123 145 18335990860619121671", "21150785 3 15123508108029488124", "21315759 40 15285361734202329371", "21756936 100 18187079564595573007", "21792934 111 17489298691252002952", "21792961 116 18202287970744168306", "22224240 67 14418134032828012584", "23035841 295 11671780477190332983", "23559900 14 17060045008158649818", "29717793 49 14549023195427777736", "3004659 81 13254789136251424171", "3663271 9 16588299458668128249", "4073 2 17749114404543321306", "4325135 7 16056883529233799316", "5385378 56 17313096415913185650", "5758199 1 16370724833699139480", "58902169 19 15626215844977196400", "59682541 35 12396302578140211772", "636775 72 18335983057323545325", "9953998 17 18040439889474540961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46305, 10, -2 }, { 2742, 10, -2 }, { 136, 10, -2 }, { 113, 10, -2 }, { 703, 10, -2 }, { 3, 10, -2 }, { -18, 10, -2 }, { -967, 10, -2 }, { -31, 10, -2 }, { -217, 10, -2 }, { 8, 10, -2 }, { 66, 10, -2 }, { -8, 10, -2 }, { 165, 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 { 987575, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2614, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 132, 77, 116, 41, 14, 36, 58, 145, 49, 21, 106, 103, 17, 121, 110, 159, 80, 44, 54, 15, 151, 112, 133, 166, 128, 181, 104, 131, 18, 99, 93, 163, 89, 169, 39, 38, 156, 175, 178, 66, 50, 29, 183, 122, 139, 46, 174, 24, 57, 173, 37, 167, 154, 120, 28, 119, 97, 113, 31, 13, 95, 53, 92, 140, 40, 82, 141, 52, 32, 23, 165, 42, 86, 48, 68, 59, 47, 7, 12, 98, 149, 171, 135, 22, 10, 3, 129, 2, 55, 164, 20, 172, 67, 179, 105, 74, 115, 144, 109, 134, 184, 88, 108, 87, 180, 126, 176, 19, 64, 152, 177, 185, 63, 73, 78, 155, 26, 136, 150, 160, 61, 72, 148, 56, 170, 162, 70, 147, 79, 51, 60, 111, 125, 124, 107, 168, 65, 123, 75, 161, 71, 127, 157, 142, 137, 100, 101, 27, 182, 117, 102, 114, 45, 90, 8, 84, 81, 158, 25, 30, 69, 130, 43, 138, 96, 33, 153, 85, 4, 83, 62, 146, 34, 118, 16, 143, 5, 35, 94, 76, 6, 9, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.29", "10 -0.34", "11 -0.87", "12 0.19", "13 0.29", "14 -0.33", "15 -0.15", "16 0.24", "17 0.29", "18 0.18", "19 0.12", "2 -0.19", "20 0.57", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 0.19", "26 0.15", "27 0.27", "3 -0.19", "33 0.37", "34 0.36", "35 0.36", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 0.45", "6 0.3", "7 -0.71", "8 -0.34", "9 -0.55" } }, { 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 { "10", "1 11 donor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "1 9 donor", "3 5 10 16 cation", "3 5 8 12 cation", "5 5 8 10 12 16 rings", "5 6 7 13 14 15 rings", "6 19 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 8 } } }