PC-Compounds ::= { { id { id cid 9535379 }, 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 }, element { s, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 19, 20, 22, 22, 22 }, aid2 { 2, 3, 6, 13, 16, 21, 9, 10, 11, 12, 16, 17, 21, 36, 11, 23, 24, 12, 25, 26, 27, 28, 29, 30, 15, 18, 15, 17, 19, 31, 22, 20, 20, 32, 21, 33, 34, 35, 37, 38, 39 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 3791, 10, -4 }, { 1218, 10, -4 }, { 5551, 10, -4 }, { 38732, 10, -4 }, { -52906, 10, -4 }, { 17093, 10, -4 }, { 3462, 10, -3 }, { -39505, 10, -4 }, { 15963, 10, -4 }, { 21785, 10, -4 }, { 29519, 10, -4 }, { 35319, 10, -4 }, { -9143, 10, -4 }, { -26202, 10, -4 }, { -1615, 10, -3 }, { 38903, 10, -4 }, { -29069, 10, -4 }, { -12009, 10, -4 }, { -35371, 10, -4 }, { -22187, 10, -4 }, { -4393, 10, -3 }, { 43977, 10, -4 }, { 12835, 10, -4 }, { 8695, 10, -4 }, { 1458, 10, -3 }, { 22913, 10, -4 }, { 28696, 10, -4 }, { 36885, 10, -4 }, { 4286, 10, -3 }, { 38629, 10, -4 }, { -13977, 10, -4 }, { -6428, 10, -4 }, { -41768, 10, -4 }, { -29839, 10, -4 }, { -2451, 10, -3 }, { -43315, 10, -4 }, { 36103, 10, -4 }, { 5277, 10, -3 }, { 46891, 10, -4 } }, y { { 25073, 10, -4 }, { 29636, 10, -4 }, { 3448, 10, -3 }, { -2989, 10, -3 }, { -24679, 10, -4 }, { 14275, 10, -4 }, { -8033, 10, -4 }, { -12292, 10, -4 }, { 2919, 10, -4 }, { 9667, 10, -4 }, { -3921, 10, -4 }, { 277, 10, -3 }, { 13934, 10, -4 }, { -1282, 10, -4 }, { 7353, 10, -4 }, { -21144, 10, -4 }, { -32, 10, -2 }, { 12021, 10, -4 }, { -9687, 10, -4 }, { 3274, 10, -4 }, { -16725, 10, -4 }, { -24548, 10, -4 }, { 6564, 10, -4 }, { -4426, 10, -4 }, { 2626, 10, -4 }, { 18177, 10, -4 }, { -12499, 10, -4 }, { 2975, 10, -4 }, { 988, 10, -3 }, { -824, 10, -4 }, { 8775, 10, -4 }, { 17208, 10, -4 }, { -3533, 10, -4 }, { -17137, 10, -4 }, { 1685, 10, -4 }, { -15238, 10, -4 }, { -22976, 10, -4 }, { -1851, 10, -3 }, { -35093, 10, -4 } }, z { { -3229, 10, -4 }, { -16718, 10, -4 }, { 7625, 10, -4 }, { -8041, 10, -4 }, { -4896, 10, -4 }, { -3429, 10, -4 }, { -1351, 10, -4 }, { 9928, 10, -4 }, { -13074, 10, -4 }, { 999, 10, -3 }, { -14437, 10, -4 }, { 8558, 10, -4 }, { 1267, 10, -4 }, { -4874, 10, -4 }, { -8773, 10, -4 }, { 656, 10, -4 }, { 8617, 10, -4 }, { 14827, 10, -4 }, { -13177, 10, -4 }, { 18676, 10, -4 }, { -2586, 10, -4 }, { 14441, 10, -4 }, { -22907, 10, -4 }, { -9459, 10, -4 }, { 14278, 10, -4 }, { 16774, 10, -4 }, { -21183, 10, -4 }, { -18736, 10, -4 }, { 4967, 10, -4 }, { 18317, 10, -4 }, { -19296, 10, -4 }, { 22571, 10, -4 }, { -19553, 10, -4 }, { -18952, 10, -4 }, { 29142, 10, -4 }, { 1884, 10, -3 }, { 21861, 10, -4 }, { 16832, 10, -4 }, { 14746, 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 "00917F9300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 434915, 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 { 40707, 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 { "10042902 136 18199484202876602958", "10928967 22 18337966588261775730", "10968037 57 18198910214424538302", "11552529 35 17982173323348646578", "11578080 2 18201706362868258265", "12363563 72 18261112958835827018", "12553582 1 18339940237418417294", "12596599 1 17987812803717332330", "12633257 1 15338828798396290875", "12824470 246 18342458118829545296", "12892183 10 17560794416681837282", "13103583 49 17773612537037257682", "13533116 47 18196377133677700267", "13544653 18 18408884031811919084", "13583140 156 15912467001572529826", "13828863 39 13757205550004473850", "13911987 19 17390819982210753380", "13955234 65 17908425002507938233", "13965767 371 11600007609488164450", "14178342 30 17630621028180182927", "1420 369 18413108355174916442", "14251764 38 8643903536825988518", "14251764 75 8790602662720190927", "14341114 328 15769208474461467306", "14429115 67 18412823577394579627", "14848160 33 18410575132097915759", "14848178 5 18411973650611562267", "14848178 96 8935003672041822638", "15342168 16 9655582902814073491", "15342816 4 18340781398357936468", "15475509 35 17697878430216112059", "15475509 8 17313096446420724047", "15534591 1 8646474228690283112", "17134986 127 8358265842976855240", "1813 80 18412269453799171381", "20291156 8 18411985736743939538", "20361792 2 18334024890425395596", "20621476 51 17975124349713439906", "20626108 58 18341891909191274451", "20645477 70 18044369659342279485", "20671657 53 18335699477078687813", "20775530 9 18337677416645349562", "21452121 199 18335422348825327412", "21475661 188 11166851709586581371", "21731516 1 18336842900373184716", "23526113 38 17531246205263174621", "23598288 3 17829357720789383348", "23728640 28 17760369890064293704", "25 1 8790614714318736812", "27216 239 11383528110457958109", "2838139 119 7852410213452563518", "4072396 5 16845025597548833943", "463206 1 18260547835682540107", "5207 123 18408879638323957223", "6034566 193 10735576025722474451", "6433294 58 17905048401882936611", "6442390 28 10591758835447055629", "76465 3 18409444778199197746", "7808743 9 10951179282577913762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41818, 10, -2 }, { 916, 10, -2 }, { 334, 10, -2 }, { 162, 10, -2 }, { 124, 10, -2 }, { 62, 10, -2 }, { -15, 10, -2 }, { -1079, 10, -2 }, { -38, 10, -2 }, { -141, 10, -2 }, { 25, 10, -2 }, { -2, 10, -2 }, { 15, 10, -2 }, { -63, 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 { 880156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 237, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 13, 21, 15, 22, 19, 24, 14, 17, 5, 16, 11, 3, 20, 7, 10, 23, 2, 9, 8, 12, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 1.45", "10 0.36", "11 0.3", "12 0.3", "13 -0.01", "14 -0.14", "15 -0.15", "16 0.57", "17 0.12", "18 -0.15", "19 0.2", "2 -0.65", "20 -0.15", "21 0.57", "22 0.06", "3 -0.65", "31 0.15", "32 0.15", "35 0.15", "36 0.37", "4 -0.57", "5 -0.57", "6 -0.85", "7 -0.66", "8 -0.55", "9 0.36" } }, { 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 { 46, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 8 14 17 19 21 rings", "6 13 14 15 17 18 20 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 3 } } }