PC-Compounds ::= { { id { id cid 25245584 }, 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 }, element { o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 13, 11, 29, 14, 31, 10, 24, 25, 26, 13, 15, 16, 16, 17, 15, 19, 18, 19, 18, 33, 34, 11, 12, 20, 13, 21, 14, 22, 23, 27, 28, 17, 30, 18, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 10, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 11, below 23, parity any, 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, 33, 34 }, conformers { { x { { 20522, 10, -4 }, { 12285, 10, -4 }, { 37376, 10, -4 }, { 35419, 10, -4 }, { -235, 10, -3 }, { -16681, 10, -4 }, { -17934, 10, -4 }, { -40997, 10, -4 }, { -46677, 10, -4 }, { 31989, 10, -4 }, { 17228, 10, -4 }, { 33312, 10, -4 }, { 10826, 10, -4 }, { 36432, 10, -4 }, { -14797, 10, -4 }, { -4002, 10, -4 }, { -23538, 10, -4 }, { -371, 10, -2 }, { -31315, 10, -4 }, { 38625, 10, -4 }, { 15347, 10, -4 }, { 40815, 10, -4 }, { 8558, 10, -4 }, { 29973, 10, -4 }, { 45372, 10, -4 }, { 33659, 10, -4 }, { 285, 10, -2 }, { 45943, 10, -4 }, { 17318, 10, -4 }, { 4322, 10, -4 }, { 39393, 10, -4 }, { -34794, 10, -4 }, { -43797, 10, -4 }, { -56471, 10, -4 } }, y { { 4952, 10, -4 }, { -22848, 10, -4 }, { 2641, 10, -3 }, { -21512, 10, -4 }, { 2706, 10, -4 }, { 18941, 10, -4 }, { -15537, 10, -4 }, { -8362, 10, -4 }, { 14, 10, -1 }, { -9804, 10, -4 }, { -9962, 10, -4 }, { 2869, 10, -4 }, { -4171, 10, -4 }, { 15127, 10, -4 }, { -2882, 10, -4 }, { 1582, 10, -3 }, { 7344, 10, -4 }, { 4241, 10, -4 }, { -17334, 10, -4 }, { -10399, 10, -4 }, { -3449, 10, -4 }, { 2002, 10, -4 }, { -11809, 10, -4 }, { -21712, 10, -4 }, { -21418, 10, -4 }, { -30369, 10, -4 }, { 17106, 10, -4 }, { 13899, 10, -4 }, { -26154, 10, -4 }, { 22604, 10, -4 }, { 34083, 10, -4 }, { -27319, 10, -4 }, { 23412, 10, -4 }, { 11497, 10, -4 } }, z { { 9931, 10, -4 }, { -11279, 10, -4 }, { 3562, 10, -4 }, { 3836, 10, -4 }, { 1629, 10, -4 }, { -367, 10, -3 }, { 5421, 10, -4 }, { 1928, 10, -4 }, { -4421, 10, -4 }, { -4766, 10, -4 }, { -8206, 10, -4 }, { 3558, 10, -4 }, { 4368, 10, -4 }, { -4946, 10, -4 }, { 2263, 10, -4 }, { -1967, 10, -4 }, { -1058, 10, -4 }, { -1165, 10, -4 }, { 4983, 10, -4 }, { -13434, 10, -4 }, { -1683, 10, -3 }, { 11504, 10, -4 }, { 11902, 10, -4 }, { 12561, 10, -4 }, { 644, 10, -3 }, { -1091, 10, -4 }, { -12222, 10, -4 }, { -10221, 10, -4 }, { -18914, 10, -4 }, { -322, 10, -3 }, { -206, 10, -3 }, { 7406, 10, -4 }, { -6731, 10, -4 }, { -4426, 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 "0181379000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 445225, 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 { 76736, 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 { "10608611 8 18410291389246590844", "10616163 171 18339927111829704991", "107287 299 17988929985056581918", "11132069 177 18408037433406782905", "11405975 8 18336828597904891841", "11578080 2 16662021713410619324", "12633257 1 18268153054384152762", "13214271 11 18338513148703378245", "13296908 3 18407761443224602571", "13675066 3 17821736018091497457", "15196674 1 18409167714512401315", "15219456 202 18412827992625877299", "15375358 24 18410291415343188927", "15375462 6 18408888464381445606", "15536298 74 18409451401096810004", "16945 1 18124889966582389230", "18175812 5 18411700976011726670", "18186145 218 17530679892365879495", "200 152 17417521424395423207", "20201158 50 18272090431319740111", "20279233 1 18341896260135654335", "20510252 161 18411420592532001617", "20645477 56 18187929443891272669", "20645477 70 18272932687222770687", "21501502 16 18341338790428517128", "221490 88 18409738352552565874", "23402539 116 18334568019115016110", "23557571 272 18262531388801650494", "23559900 14 18338231570800654034", "296302 2 18413392059560900429", "474 4 17023756752571698068", "495365 180 17774421833292628129", "5104073 3 18407762534220019649", "58051976 378 18343302569967454156", "69090 78 18341044125876415175", "7364860 26 18411136914342185992", "81228 2 18116449063140019833", "8809292 202 18336270050277540139", "9709674 26 18340492153574858255" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34352, 10, -2 }, { 822, 10, -2 }, { 236, 10, -2 }, { 82, 10, -2 }, { 213, 10, -2 }, { 1, 10, -1 }, { 5, 10, -2 }, { 12, 10, -1 }, { 2, 10, -2 }, { -117, 10, -2 }, { 14, 10, -2 }, { -28, 10, -2 }, { -15, 10, -2 }, { 72, 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 { 74389, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 185, 10, 0 } } } } }, 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 { 2, 16, 26, 43, 23, 27, 41, 3, 20, 7, 42, 36, 14, 39, 30, 13, 6, 11, 18, 4, 37, 19, 32, 33, 38, 28, 40, 22, 5, 17, 15, 25, 29, 12, 35, 1, 34, 21, 10, 31, 8, 24, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.56", "10 0.5", "11 0.28", "12 0.28", "13 0.54", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.68", "24 0.45", "25 0.45", "26 0.45", "29 0.4", "3 -0.68", "30 0.15", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.85", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 8 19 cation", "5 1 10 11 12 13 rings", "5 5 6 15 16 17 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }