PC-Compounds ::= { { id { id cid 24993923 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14 }, aid2 { 6, 26, 13, 31, 15, 32, 5, 9, 18, 6, 8, 16, 7, 17, 10, 11, 19, 20, 21, 12, 22, 23, 13, 24, 14, 25, 27, 28, 29, 15, 15, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 16, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 7, bottom 5, below 17, parity counterclockwise, 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 }, conformers { { x { { 9747, 10, -4 }, { -26459, 10, -4 }, { -40355, 10, -4 }, { 22711, 10, -4 }, { 21969, 10, -4 }, { 10923, 10, -4 }, { -2773, 10, -4 }, { 35774, 10, -4 }, { 28592, 10, -4 }, { -8425, 10, -4 }, { -9747, 10, -4 }, { 29487, 10, -4 }, { -21049, 10, -4 }, { -22372, 10, -4 }, { -28022, 10, -4 }, { 19571, 10, -4 }, { 13796, 10, -4 }, { 27997, 10, -4 }, { 39001, 10, -4 }, { 43473, 10, -4 }, { 35579, 10, -4 }, { 22473, 10, -4 }, { 3869, 10, -3 }, { -3092, 10, -4 }, { -5471, 10, -4 }, { 2258, 10, -4 }, { 3584, 10, -3 }, { 19581, 10, -4 }, { 33781, 10, -4 }, { -27695, 10, -4 }, { -20223, 10, -4 }, { -43646, 10, -4 } }, y { { 26541, 10, -4 }, { -7048, 10, -4 }, { -9535, 10, -4 }, { -7026, 10, -4 }, { 5528, 10, -4 }, { 14543, 10, -4 }, { 8099, 10, -4 }, { 12106, 10, -4 }, { -17537, 10, -4 }, { 3422, 10, -4 }, { 6846, 10, -4 }, { -30589, 10, -4 }, { -2508, 10, -4 }, { 917, 10, -4 }, { -3761, 10, -4 }, { 3625, 10, -4 }, { 17565, 10, -4 }, { -573, 10, -3 }, { 14085, 10, -4 }, { 6048, 10, -4 }, { 21722, 10, -4 }, { -19281, 10, -4 }, { -14955, 10, -4 }, { 446, 10, -3 }, { 10443, 10, -4 }, { 31665, 10, -4 }, { -29522, 10, -4 }, { -33932, 10, -4 }, { -3844, 10, -3 }, { 3, 10, -4 }, { -5354, 10, -4 }, { -9536, 10, -4 } }, z { { -48, 10, -2 }, { -20305, 10, -4 }, { 364, 10, -3 }, { 4516, 10, -4 }, { -3065, 10, -4 }, { 2895, 10, -4 }, { 3059, 10, -4 }, { -2664, 10, -4 }, { -36, 10, -2 }, { -8806, 10, -4 }, { 15074, 10, -4 }, { 4125, 10, -4 }, { -8655, 10, -4 }, { 15226, 10, -4 }, { 336, 10, -3 }, { -1361, 10, -3 }, { 13049, 10, -4 }, { 13131, 10, -4 }, { 7623, 10, -4 }, { -7534, 10, -4 }, { -7914, 10, -4 }, { -12531, 10, -4 }, { -6944, 10, -4 }, { -1822, 10, -3 }, { 24394, 10, -4 }, { -1296, 10, -4 }, { 12983, 10, -4 }, { 7393, 10, -4 }, { -2181, 10, -4 }, { 24656, 10, -4 }, { -27574, 10, -4 }, { 12793, 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 "017D608300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 271086, 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 { 35527, 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 { "10857977 72 15051735326052572689", "11137873 295 18188209771557794731", "11578080 2 17844217706227502064", "12202030 40 17677069999959042762", "12553582 1 18193846933751858090", "12824470 246 17773014553352283095", "12932764 1 17917991697887232561", "13083527 12 13682869785274689285", "15207287 21 17750229365215284000", "15279307 12 18129104604925853830", "15375462 189 18060418053335174778", "16945 1 18339070617993933492", "18186145 218 17168136789446827549", "20201158 50 17968099762995978072", "20361792 2 18339361859989805022", "204376 136 18192714677567581056", "20645477 70 18261386745747582095", "21731516 1 18195535783606561502", "22445834 79 18131075943253615424", "2255824 54 18196376033654564276", "22802520 49 17749943367232004012", "23402539 116 16009574910569984268", "23419403 2 14428740991162428200", "23526113 38 17969480680664840125", "23557571 272 16805040726773851468", "23598291 2 18056502589481292408", "23598294 1 16987738829955993833", "23728640 28 16532844198204797538", "5262128 65 15792886345960608102", "77492 1 17917436453131338480", "81228 2 17972306318612424244", "84936 31 17680453304638408741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2861, 10, -1 }, { 606, 10, -2 }, { 233, 10, -2 }, { 132, 10, -2 }, { 1, 10, -2 }, { 76, 10, -2 }, { 13, 10, -2 }, { 298, 10, -2 }, { 15, 10, -2 }, { 297, 10, -2 }, { -4, 10, -2 }, { -119, 10, -2 }, { 1, 10, -1 }, { -62, 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 { 579536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1683, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 33, 31, 34, 60, 71, 49, 5, 62, 50, 52, 40, 45, 56, 70, 44, 51, 67, 65, 6, 39, 68, 66, 46, 74, 24, 43, 28, 72, 47, 32, 58, 13, 7, 69, 54, 75, 73, 57, 11, 16, 37, 17, 27, 76, 10, 9, 64, 26, 4, 25, 12, 18, 36, 30, 20, 19, 53, 8, 48, 35, 21, 59, 55, 2, 61, 41, 14, 23, 38, 42, 29, 3, 63, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "10 -0.15", "11 -0.15", "13 0.08", "14 -0.15", "15 0.08", "18 0.36", "2 -0.53", "24 0.15", "25 0.15", "26 0.4", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "4 -0.9", "5 0.27", "6 0.42", "7 -0.14", "9 0.27" } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 7 10 11 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }