PC-Compounds ::= { { id { id cid 69822863 }, 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 }, element { p, o, o, o, o, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16 }, aid2 { 14, 27, 28, 12, 13, 10, 24, 11, 25, 17, 7, 13, 15, 16, 15, 16, 17, 29, 30, 11, 12, 18, 13, 19, 14, 20, 21, 22, 23, 26, 17 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 6, bottom 11, below 21, parity clockwise, 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 }, conformers { { x { { 17497, 10, -4 }, { 14892, 10, -4 }, { 39782, 10, -4 }, { 19869, 10, -4 }, { -34447, 10, -4 }, { -4259, 10, -4 }, { -12305, 10, -4 }, { -262, 10, -2 }, { -49214, 10, -4 }, { 31071, 10, -4 }, { 18026, 10, -4 }, { 26543, 10, -4 }, { 10761, 10, -4 }, { 2261, 10, -3 }, { -13151, 10, -4 }, { -25328, 10, -4 }, { -36147, 10, -4 }, { 36407, 10, -4 }, { 1247, 10, -3 }, { 34153, 10, -4 }, { 13368, 10, -4 }, { 14156, 10, -4 }, { 30996, 10, -4 }, { 47857, 10, -4 }, { 25478, 10, -4 }, { -1022, 10, -3 }, { 17337, 10, -4 }, { 30347, 10, -4 }, { -51147, 10, -4 }, { -57147, 10, -4 } }, y { { 35972, 10, -4 }, { 5391, 10, -4 }, { -10377, 10, -4 }, { -23876, 10, -4 }, { 18403, 10, -4 }, { -864, 10, -3 }, { 1548, 10, -4 }, { -15082, 10, -4 }, { 1127, 10, -4 }, { -2748, 10, -4 }, { -10151, 10, -4 }, { 9479, 10, -4 }, { -7717, 10, -4 }, { 21192, 10, -4 }, { -18466, 10, -4 }, { -2364, 10, -4 }, { 6309, 10, -4 }, { -524, 10, -4 }, { -5636, 10, -4 }, { 12575, 10, -4 }, { -1506, 10, -3 }, { 18525, 10, -4 }, { 24005, 10, -4 }, { -5128, 10, -4 }, { -24485, 10, -4 }, { -28495, 10, -4 }, { 45236, 10, -4 }, { 39562, 10, -4 }, { -8564, 10, -4 }, { 6998, 10, -4 } }, z { { 3412, 10, -4 }, { 1005, 10, -3 }, { 3002, 10, -4 }, { -10359, 10, -4 }, { -5682, 10, -4 }, { 4385, 10, -4 }, { 995, 10, -4 }, { 3802, 10, -4 }, { -2628, 10, -4 }, { -5336, 10, -4 }, { -7519, 10, -4 }, { 254, 10, -3 }, { 5668, 10, -4 }, { -6357, 10, -4 }, { 5977, 10, -4 }, { 669, 10, -4 }, { -2621, 10, -4 }, { -14621, 10, -4 }, { -1583, 10, -3 }, { 9808, 10, -4 }, { 13384, 10, -4 }, { -12793, 10, -4 }, { -12815, 10, -4 }, { 4348, 10, -4 }, { -18278, 10, -4 }, { 8807, 10, -4 }, { -7282, 10, -4 }, { 8129, 10, -4 }, { -31, 10, -3 }, { -4978, 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 "0429698F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 49062, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 58581, 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 { "10498660 4 17968933072978418949", "10608611 8 18336828713874380657", "11615756 256 18336273422101303909", "116883 192 18053389795143946324", "11715629 250 18123189275202203000", "12654215 9 18412266138384969124", "13134695 92 18411129226282258564", "14250199 8 18413109476535595797", "14415576 193 18411421747339789516", "14648413 74 18337394949636032584", "16945 1 18270419225469841362", "17041 50 18411990143622913564", "17802600 8 18261106357613784405", "18186145 218 18339080376718493809", "200 152 17275101700160675603", "20201158 50 18343305838163519502", "20233049 118 18187081702971919060", "20606313 2 18412263921986574702", "20645477 70 17846223202498707950", "21524375 3 18041277678042293395", "22289505 5 18265607697882752621", "23402539 116 18268699533354329934", "23419403 2 14292014950737956130", "23557571 272 17679873888033601259", "23559900 14 18412259562267916570", "2748010 2 18122915484127472896", "3060560 45 18202568380210404462", "3524813 1 18114173091155649021", "5281201 14 18341336604516874053", "5939293 188 18409442626758478400", "6049 1 18117016539751386643", "7364860 26 18340487867323934752", "74978 22 18335702766643848115", "81228 2 17981340992909491112", "93112 12 18410577305282633207", "9709674 26 18411423938048053703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3103, 10, -1 }, { 723, 10, -2 }, { 294, 10, -2 }, { 86, 10, -2 }, { 642, 10, -2 }, { 226, 10, -2 }, { 2, 10, -2 }, { 133, 10, -2 }, { 9, 10, -1 }, { -207, 10, -2 }, { 1, 10, -1 }, { -28, 10, -2 }, { -9, 10, -2 }, { 78, 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 { 636584, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1823, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 49, 55, 9, 30, 18, 10, 46, 54, 59, 42, 31, 7, 36, 48, 13, 56, 21, 38, 52, 47, 25, 29, 16, 11, 26, 22, 57, 15, 50, 23, 12, 35, 51, 45, 5, 34, 4, 17, 44, 53, 3, 19, 39, 37, 8, 24, 2, 32, 43, 33, 20, 6, 41, 40, 28, 58, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "10 0.28", "11 0.28", "12 0.28", "13 0.54", "14 0.17", "15 0.04", "16 0.43", "17 0.72", "2 -0.56", "24 0.4", "25 0.4", "26 0.15", "27 0.1", "28 0.1", "29 0.37", "3 -0.68", "30 0.37", "4 -0.68", "5 -0.57", "6 0.31", "7 -0.71", "8 -0.57", "9 -0.8" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 9 donor", "3 6 8 15 cation", "3 7 8 16 cation", "5 2 10 11 12 13 rings", "5 6 7 8 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }