PC-Compounds ::= { { id { id cid 5324072 }, 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 { br, br, br, o, o, 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, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 13, 15, 16, 6, 20, 14, 21, 11, 13, 12, 18, 19, 9, 10, 13, 12, 22, 23, 11, 15, 14, 24, 25, 16, 17, 17, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { -15026, 10, -4 }, { -12229, 10, -4 }, { 43156, 10, -4 }, { 16965, 10, -4 }, { 36237, 10, -4 }, { 8557, 10, -4 }, { -45792, 10, -4 }, { -9805, 10, -4 }, { -23968, 10, -4 }, { 1156, 10, -4 }, { 12556, 10, -4 }, { -31949, 10, -4 }, { -4941, 10, -4 }, { 25262, 10, -4 }, { 248, 10, -3 }, { 26329, 10, -4 }, { 15127, 10, -4 }, { -5266, 10, -3 }, { -52852, 10, -4 }, { 22027, 10, -4 }, { 39371, 10, -4 }, { -28384, 10, -4 }, { -24947, 10, -4 }, { -31464, 10, -4 }, { -27113, 10, -4 }, { 16216, 10, -4 }, { -4913, 10, -3 }, { -51675, 10, -4 }, { -63366, 10, -4 }, { -63093, 10, -4 }, { -53301, 10, -4 }, { -47942, 10, -4 }, { 13922, 10, -4 }, { 27638, 10, -4 }, { 28828, 10, -4 }, { 31226, 10, -4 }, { 48369, 10, -4 }, { 41356, 10, -4 } }, y { { -3252, 10, -3 }, { 30605, 10, -4 }, { 25828, 10, -4 }, { -26264, 10, -4 }, { -4388, 10, -4 }, { -15496, 10, -4 }, { 6043, 10, -4 }, { -3777, 10, -4 }, { -409, 10, -4 }, { 5262, 10, -4 }, { -2347, 10, -4 }, { 2478, 10, -4 }, { -16461, 10, -4 }, { 3336, 10, -4 }, { 19229, 10, -4 }, { 17209, 10, -4 }, { 25052, 10, -4 }, { -5028, 10, -4 }, { 9744, 10, -4 }, { -3144, 10, -3 }, { -6657, 10, -4 }, { -8934, 10, -4 }, { 7716, 10, -4 }, { -6192, 10, -4 }, { 10756, 10, -4 }, { 35839, 10, -4 }, { -6425, 10, -4 }, { -14476, 10, -4 }, { -2843, 10, -4 }, { 12927, 10, -4 }, { 1464, 10, -4 }, { 18254, 10, -4 }, { -35349, 10, -4 }, { -23805, 10, -4 }, { -39672, 10, -4 }, { -11989, 10, -4 }, { -12852, 10, -4 }, { 275, 10, -3 } }, z { { 1895, 10, -4 }, { 8335, 10, -4 }, { -1183, 10, -4 }, { -262, 10, -3 }, { -3357, 10, -4 }, { -75, 10, -4 }, { -3048, 10, -4 }, { 4189, 10, -4 }, { 6865, 10, -4 }, { 3396, 10, -4 }, { 713, 10, -4 }, { -5966, 10, -4 }, { 2013, 10, -4 }, { -73, 10, -3 }, { 4707, 10, -4 }, { 611, 10, -4 }, { 3287, 10, -4 }, { 3623, 10, -4 }, { -15324, 10, -4 }, { 9727, 10, -4 }, { -1706, 10, -3 }, { 12152, 10, -4 }, { 14091, 10, -4 }, { -127, 10, -2 }, { -11304, 10, -4 }, { 4287, 10, -4 }, { 13884, 10, -4 }, { -1846, 10, -4 }, { 4586, 10, -4 }, { -13073, 10, -4 }, { -22492, 10, -4 }, { -20176, 10, -4 }, { 15953, 10, -4 }, { 15205, 10, -4 }, { 737, 10, -3 }, { -22063, 10, -4 }, { -17526, 10, -4 }, { -22281, 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 "00513D2800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 515951, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35612, 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 { "10411042 1 17978228253500176858", "10693767 8 18059568040874728831", "10967382 1 18411703196551984200", "1100329 8 18335412448768020258", "11471102 20 18411980277777462633", "12236239 1 17489315187704571201", "12403259 415 18260833713416829869", "12730499 353 18334579049345211299", "12788726 201 18202567254618191144", "13140716 1 18339358699004697330", "13583140 156 17313667165047174889", "14790565 3 18340218448236560929", "14911166 2 18411990152081076862", "15081414 286 18270409398321560705", "16752209 62 18340211765287774144", "16945 1 18411428284622931474", "18186145 218 18413106169637384289", "19591789 44 18339934713958670776", "20645477 70 18272939331563258943", "221357 26 18339631249646502557", "22182313 1 18124893492761218662", "22289505 5 18337097961564847437", "2334 1 18051982712112505722", "23402655 69 18343861143449745957", "23419403 2 17680116639685274766", "23559900 14 18271533112902036580", "23566358 2 18127137591482427126", "25 1 18337945787892494253", "25147074 1 17977676311821364938", "266924 87 18412547587081095561", "2748010 2 18124606524558116954", "2871803 45 18341331111064324341", "3060560 45 18272086076233432446", "335352 9 18410573989968762166", "34934 24 18270115859203123984", "4072396 5 18335966607001611432", "59755656 215 18341617031944005804", "7471813 234 18052235333425289575" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4283, 10, -1 }, { 867, 10, -2 }, { 392, 10, -2 }, { 105, 10, -2 }, { 728, 10, -2 }, { 149, 10, -2 }, { -32, 10, -2 }, { -325, 10, -2 }, { -326, 10, -2 }, { -169, 10, -2 }, { 95, 10, -2 }, { 14, 10, -2 }, { -2, 10, -2 }, { 57, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 85428, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2652, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 3, 4, 5, 6, 2, 1, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.06", "11 -0.15", "12 0.27", "13 -0.09", "14 0.08", "15 0.11", "16 0.11", "17 -0.15", "18 0.27", "19 0.27", "2 -0.11", "20 0.28", "21 0.28", "26 0.15", "3 -0.11", "4 -0.42", "5 -0.36", "6 0.44", "7 -0.81", "8 -0.18", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 5 acceptor", "1 7 cation", "5 6 8 10 11 13 rings", "6 10 11 14 15 16 17 rings" } } }, count { heavy-atom 21, 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 1 } } }