PC-Compounds ::= { { id { id cid 4790 }, 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 { s, s, s, p, o, o, 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, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 4, 9, 9, 10, 4, 5, 6, 7, 8, 11, 14, 15, 12, 16, 17, 18, 19, 13, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -469, 10, -3 }, { -33468, 10, -4 }, { 29883, 10, -4 }, { 14559, 10, -4 }, { 16202, 10, -4 }, { 13051, 10, -4 }, { 17856, 10, -4 }, { 23386, 10, -4 }, { -16363, 10, -4 }, { -41878, 10, -4 }, { 19124, 10, -4 }, { 19255, 10, -4 }, { -56918, 10, -4 }, { 9215, 10, -4 }, { 26874, 10, -4 }, { 25109, 10, -4 }, { 32631, 10, -4 }, { -14969, 10, -4 }, { -14236, 10, -4 }, { -39232, 10, -4 }, { -38557, 10, -4 }, { 20415, 10, -4 }, { 10221, 10, -4 }, { 27673, 10, -4 }, { 27011, 10, -4 }, { 9935, 10, -4 }, { 17378, 10, -4 }, { -59951, 10, -4 }, { -60625, 10, -4 }, { -61897, 10, -4 } }, y { { -443, 10, -3 }, { -2662, 10, -4 }, { -1348, 10, -4 }, { -333, 10, -4 }, { -9591, 10, -4 }, { 14373, 10, -4 }, { -2362, 10, -3 }, { 19582, 10, -4 }, { 78, 10, -4 }, { 2775, 10, -4 }, { -29627, 10, -4 }, { 33238, 10, -4 }, { 1564, 10, -4 }, { -27898, 10, -4 }, { -2582, 10, -3 }, { 1283, 10, -3 }, { 20453, 10, -4 }, { 10633, 10, -4 }, { -5996, 10, -4 }, { 13194, 10, -4 }, { -3378, 10, -4 }, { -40472, 10, -4 }, { -27424, 10, -4 }, { -25309, 10, -4 }, { 3755, 10, -3 }, { 32571, 10, -4 }, { 40046, 10, -4 }, { -8798, 10, -4 }, { 7794, 10, -4 }, { 4882, 10, -4 } }, z { { 16247, 10, -4 }, { 8485, 10, -4 }, { 20388, 10, -4 }, { 8185, 10, -4 }, { -5178, 10, -4 }, { 1186, 10, -4 }, { -3988, 10, -4 }, { -7007, 10, -4 }, { 3159, 10, -4 }, { -6572, 10, -4 }, { -17826, 10, -4 }, { -12071, 10, -4 }, { -5008, 10, -4 }, { 1179, 10, -4 }, { 1794, 10, -4 }, { -15442, 10, -4 }, { -1232, 10, -4 }, { 676, 10, -4 }, { -5679, 10, -4 }, { -8632, 10, -4 }, { -14992, 10, -4 }, { -17279, 10, -4 }, { -2381, 10, -3 }, { -23135, 10, -4 }, { -18461, 10, -4 }, { -17782, 10, -4 }, { -3703, 10, -4 }, { -3165, 10, -4 }, { 3203, 10, -4 }, { -1418, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000012B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 16715, 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 { 5074, 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 { "10756046 70 18191852630365079928", "12616999 72 18270963548250086251", "12617007 42 18265059045822348191", "14004458 79 17613439939573500630", "14344429 50 17603860092123397520", "14817 1 17105341322959223754", "14863182 85 17918270956856042622", "17539 30 17473274171495007646", "18186145 218 17895203186215654041", "20233049 118 16878496830814170872", "20645477 70 18409169918010089171", "20671657 53 18195812856088981847", "21524375 3 17684944878584320248", "23526113 38 18116451248909316258", "23532345 88 18272376321801983839", "3060560 45 18339931510266450716", "3248919 1 18413111667126952099", "4175511 335 17918269852864376696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27119, 10, -2 }, { 809, 10, -2 }, { 304, 10, -2 }, { 183, 10, -2 }, { 1664, 10, -2 }, { 83, 10, -2 }, { -34, 10, -2 }, { 91, 10, -2 }, { 98, 10, -2 }, { -456, 10, -2 }, { 273, 10, -2 }, { -151, 10, -2 }, { -61, 10, -2 }, { 29, 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 { 437317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1911, 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 "2012.02.08" }, value ivec { 1, 12, 92, 94, 77, 50, 21, 84, 29, 36, 20, 81, 10, 6, 95, 54, 32, 25, 3, 37, 14, 62, 65, 59, 61, 69, 2, 88, 34, 30, 79, 93, 15, 57, 24, 58, 90, 89, 82, 76, 9, 70, 4, 16, 5, 72, 52, 55, 71, 86, 40, 53, 73, 56, 64, 11, 38, 42, 66, 17, 80, 39, 74, 75, 51, 43, 19, 49, 23, 87, 22, 47, 33, 35, 31, 63, 27, 60, 91, 83, 45, 68, 46, 7, 13, 41, 28, 18, 67, 96, 78, 48, 8, 85, 44, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.48", "10 0.23", "2 -0.46", "3 -0.68", "4 1.47", "5 -0.55", "6 -0.55", "7 0.28", "8 0.28", "9 0.46" } }, { 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 { 8, 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 { "1", "1 13 hydrophobe" } } }, count { heavy-atom 13, 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 } } }