{ s_m_m2io_version ::: 2.0.0 } f_m_ct { s_m_title i_m_ct_stereo_status i_m_ct_enhanced_stereo_status s_st_Chirality_1 s_m_entry_id s_m_entry_name s_sd_ID s_sd_All_IDs s_sd_Rationale s_sd_Lot_Scientist s_sd_Approved_Drug r_sd_Quick_Properties_(MW) s_sd_PUBCHEM\_CACTVS\_SUBSKEYS_(undefined) s_sd_PUBCHEM\_IUPAC\_OPENEYE\_NAME_(undefined) s_sd_PUBCHEM\_IUPAC\_CAS\_NAME_(undefined) s_sd_PUBCHEM\_IUPAC\_NAME\_MARKUP_(undefined) s_sd_PUBCHEM\_IUPAC\_NAME_(undefined) s_sd_PUBCHEM\_IUPAC\_SYSTEMATIC\_NAME_(undefined) s_sd_PUBCHEM\_IUPAC\_TRADITIONAL\_NAME_(undefined) s_sd_PUBCHEM\_IUPAC\_INCHI_(undefined) s_sd_PUBCHEM\_IUPAC\_INCHIKEY_(undefined) s_sd_PUBCHEM\_MOLECULAR\_FORMULA_(undefined) s_sd_PUBCHEM\_OPENEYE\_CAN\_SMILES_(undefined) s_sd_PUBCHEM\_OPENEYE\_ISO\_SMILES_(undefined) s_sd_PUBCHEM\_NONSTANDARDBOND_(undefined) s_sd_PUBCHEM\_BONDANNOTATIONS_(undefined) s_sd_PUBCHEM\_CONFORMER\_RMSD_(undefined) s_sd_PUBCHEM\_CONFORMER\_DIVERSEORDER_(undefined) s_sd_PUBCHEM\_MMFF94\_PARTIAL\_CHARGES_(undefined) s_sd_PUBCHEM\_EFFECTIVE\_ROTOR\_COUNT_(undefined) s_sd_PUBCHEM\_PHARMACOPHORE\_FEATURES_(undefined) s_sd_PUBCHEM\_CONFORMER\_ID_(undefined) s_sd_PUBCHEM\_MMFF94\_ENERGY_(undefined) s_sd_PUBCHEM\_FEATURE\_SELFOVERLAP_(undefined) s_sd_PUBCHEM\_SHAPE\_FINGERPRINT_(undefined) s_sd_PUBCHEM\_SHAPE\_MULTIPOLES_(undefined) s_sd_PUBCHEM\_SHAPE\_SELFOVERLAP_(undefined) s_sd_PUBCHEM\_SHAPE\_VOLUME_(undefined) b_sd_chiral_flag i_sd_version s_m_Source_Path s_m_Source_File i_m_Source_File_Index i_sd_PUBCHEM\_COMPOUND\_CID_(undefined) i_sd_PUBCHEM\_COMPOUND\_CANONICALIZED_(undefined) r_sd_PUBCHEM\_CACTVS\_COMPLEXITY_(undefined) r_sd_PUBCHEM\_CACTVS\_HBOND\_ACCEPTOR_(undefined) i_sd_PUBCHEM\_CACTVS\_HBOND\_DONOR_(undefined) r_sd_PUBCHEM\_CACTVS\_ROTATABLE\_BOND_(undefined) r_sd_PUBCHEM\_EXACT\_MASS_(undefined) r_sd_PUBCHEM\_MOLECULAR\_WEIGHT_(undefined) r_sd_PUBCHEM\_CACTVS\_TPSA_(undefined) r_sd_PUBCHEM\_MONOISOTOPIC\_WEIGHT_(undefined) i_sd_PUBCHEM\_TOTAL\_CHARGE_(undefined) i_sd_PUBCHEM\_HEAVY\_ATOM\_COUNT_(undefined) i_sd_PUBCHEM\_ATOM\_DEF\_STEREO\_COUNT_(undefined) r_sd_PUBCHEM\_ATOM\_UDEF\_STEREO\_COUNT_(undefined) i_sd_PUBCHEM\_BOND\_DEF\_STEREO\_COUNT_(undefined) i_sd_PUBCHEM\_BOND\_UDEF\_STEREO\_COUNT_(undefined) i_sd_PUBCHEM\_ISOTOPIC\_ATOM\_COUNT_(undefined) r_sd_PUBCHEM\_COMPONENT\_COUNT_(undefined) i_sd_PUBCHEM\_CACTVS\_TAUTO\_COUNT_(undefined) r_sd_PUBCHEM\_COORDINATE\_TYPE_(undefined) r_sd_PUBCHEM\_XLOGP3\_AA_(undefined) s_m_subgroup_title s_m_subgroupid b_m_subgroup_collapsed i_m_ct_format ::: V226050 1 0 41_S_9_8_49_54 6 macrocycles.6 V226050 V226050 "" demo "" 822.8939 AAADcfB/PAAAAAAAAAAAAAAAGAAAASAAAAA0QIAAAAAAAEiBAAAAHgAQCAAADTzxmAcCDoLABgCoA6XyXAKCCAAkIgAIiAH0CNgeNzaGtT+neWCl5BWMuYf67vzu4AADCAAYAADAAAYQADAAAAAAAAAAAA== "[(7S)-2,15,17-trihydroxy-28-(6-hydroxy-2-methyl-tetrahydropyran-3-yl)imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate" "acetic acid [(7S)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyl-3-oxanyl)imino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] ester" "[(7S)-2,15,17-trihydroxy-28-(6-hydroxy-2-methyloxan-3-yl)imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate" "[(7S)-2,15,17-trihydroxy-28-(6-hydroxy-2-methyloxan-3-yl)imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate" "[(7S)-11-methoxy-3,7,12,14,16,23-hexamethyl-28-(2-methyl-6-oxidanyl-oxan-3-yl)imino-2,15,17-tris(oxidanyl)-6,21,24,30-tetrakis(oxidanylidene)-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] ethanoate" "acetic acid [(7S)-2,15,17-trihydroxy-28-(6-hydroxy-2-methyl-tetrahydropyran-3-yl)imino-6,21,24,30-tetraketo-11-methoxy-3,7,12,14,16,23-hexamethyl-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] ester" InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/t18?,19?,20?,22?,24?,25?,26?,30?,31?,35?,36?,39?,43-/m0/s1 RYCBEGMWBUYSAD-XGUWRKLTSA-N C43H54N2O14 CC1C(C=COC2(C(=O)C3=C(O2)C(=C(C4=C3C(=NC5CCC(OC5C)O)C=C(C4=O)NC(=O)C(=CC(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)C)O)C)C)OC CC1C(C=CO[C@@]2(C(=O)C3=C(O2)C(=C(C4=C3C(=NC5CCC(OC5C)O)C=C(C4=O)NC(=O)C(=CC(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)C)O)C)C)OC "" "18 19 3 42 48 8 24 28 3 29 32 3 21 25 3 42 43 8 43 50 8 20 1 3 26 4 3 50 55 8 35 37 1 55 56 8 44 16 3 31 5 3 23 2 3 57 14 3 41 54 6 17 19 3 51 58 3 27 30 1 48 56 8" "" "" "" "" "" "" "" "" "" "" "" "" 1 0 /Users/nicola/Downloads macrocycles.sdf 6 146158297 1 1810 15 5 4 822.36 822.9 237 822.36 0 59 1 12 0 2 0 1 -1 87 3.5 macrocycles macrocycles 0 2 m_atom[59] { # First column is atom index # i_m_mmod_type r_m_x_coord r_m_y_coord r_m_z_coord i_m_residue_number i_m_color i_m_atomic_number s_m_color_rgb i_sd_original_parity ::: 1 17 -2.940200 -1.811800 0.000000 900 70 8 FF2F2F <> 2 17 -1.486900 -3.171100 0.000000 900 70 8 FF2F2F <> 3 15 -3.673500 0.438400 0.000000 900 70 8 FF2F2F <> 4 16 -0.110900 -3.929000 0.000000 900 70 8 FF2F2F <> 5 16 2.343400 -2.474700 0.000000 900 70 8 FF2F2F <> 6 15 -2.780600 3.255800 0.000000 900 70 8 FF2F2F <> 7 15 -0.053500 -5.353400 0.000000 900 70 8 FF2F2F <> 8 16 1.426800 -0.192600 0.000000 900 70 8 FF2F2F <> 9 16 2.483600 1.065700 0.000000 900 70 8 FF2F2F <> 10 16 -0.848100 -0.515500 0.000000 900 70 8 FF2F2F <> 11 15 0.554600 4.313600 0.000000 900 70 8 FF2F2F <> 12 15 0.602200 0.750900 0.000000 900 70 8 FF2F2F <> 13 17 2.097800 3.889500 0.000000 900 70 8 FF2F2F <> 14 17 -0.292000 -1.646400 0.000000 900 70 8 FF2F2F <> 15 29 -1.389100 3.520600 0.000000 900 43 7 5757FF <> 16 25 -0.447900 1.301900 0.000000 900 43 7 5757FF <> 17 4 -2.033000 -0.625100 0.000000 900 2 6 A0A0A0 <> 18 4 -2.265900 0.176300 0.000000 900 2 6 A0A0A0 <> 19 5 -1.485900 -0.034200 0.000000 900 2 6 A0A0A0 <> 20 4 -2.217600 -1.422200 0.000000 900 2 6 A0A0A0 <> 21 4 -1.429200 -1.733400 0.000000 900 2 6 A0A0A0 <> 22 2 -2.895500 0.712100 0.000000 900 2 6 A0A0A0 <> 23 4 -1.050000 -2.477400 0.000000 900 2 6 A0A0A0 <> 24 4 -0.205700 -2.505800 0.000000 900 2 6 A0A0A0 <> 25 6 -0.896000 -1.159400 0.000000 900 2 6 A0A0A0 <> 26 4 0.252600 -3.186700 0.000000 900 2 6 A0A0A0 <> 27 7 -2.731800 1.564100 0.000000 900 2 6 A0A0A0 <> 28 6 0.271700 -1.833300 0.000000 900 2 6 A0A0A0 <> 29 4 1.079400 -3.115200 0.000000 900 2 6 A0A0A0 <> 30 2 -2.028200 2.065300 0.000000 900 2 6 A0A0A0 <> 31 4 1.514200 -2.403900 0.000000 900 2 6 A0A0A0 <> 32 6 1.515900 -3.815300 0.000000 900 2 6 A0A0A0 <> 33 6 -1.302300 1.683100 0.000000 900 2 6 A0A0A0 <> 34 2 -2.026300 2.929700 0.000000 900 2 6 A0A0A0 <> 35 7 1.201600 -1.635400 0.000000 900 2 6 A0A0A0 <> 36 2 0.332500 -4.626700 0.000000 900 2 6 A0A0A0 <> 37 7 1.706500 -0.973400 0.000000 900 2 6 A0A0A0 <> 38 6 1.154400 -4.599100 0.000000 900 2 6 A0A0A0 <> 39 6 2.821100 -1.802400 0.000000 900 2 6 A0A0A0 <> 40 2 -0.599200 3.288500 0.000000 900 2 6 A0A0A0 <> 41 3 1.898200 0.502100 0.000000 900 2 6 A0A0A0 1 42 2 0.748700 2.207500 0.000000 900 2 6 A0A0A0 <> 43 2 1.313200 1.603100 0.000000 900 2 6 A0A0A0 <> 44 4 -0.211500 0.550100 0.000000 900 2 6 A0A0A0 <> 45 7 -0.788900 2.560300 0.000000 900 2 6 A0A0A0 <> 46 2 0.336400 3.512400 0.000000 900 2 6 A0A0A0 <> 47 2 -0.186300 1.961300 0.000000 900 2 6 A0A0A0 <> 48 2 0.973400 2.896100 0.000000 900 2 6 A0A0A0 <> 49 2 1.189700 0.843500 0.000000 900 2 6 A0A0A0 <> 50 2 2.137700 1.726700 0.000000 900 2 6 A0A0A0 <> 51 4 -0.871000 0.190600 0.000000 900 2 6 A0A0A0 <> 52 5 0.510700 0.162800 0.000000 900 2 6 A0A0A0 <> 53 5 0.503900 -0.541800 0.000000 900 2 6 A0A0A0 <> 54 6 2.531100 -0.032300 0.000000 900 2 6 A0A0A0 <> 55 2 2.400600 2.496300 0.000000 900 2 6 A0A0A0 <> 56 2 1.856300 3.112600 0.000000 900 2 6 A0A0A0 <> 57 4 -0.153100 -0.927100 0.000000 900 2 6 A0A0A0 <> 58 6 -1.572200 0.603000 0.000000 900 2 6 A0A0A0 <> 59 6 3.214400 2.660400 0.000000 900 2 6 A0A0A0 <> ::: } m_bond[67] { # First column is bond index # i_m_from i_m_to i_m_order i_sd_original_parity ::: 1 1 20 1 <> 2 2 23 1 <> 3 3 22 2 <> 4 4 26 1 <> 5 4 36 1 <> 6 5 31 1 <> 7 5 39 1 <> 8 6 34 2 <> 9 7 36 2 <> 10 8 37 1 <> 11 8 41 1 <> 12 9 41 1 <> 13 9 50 1 <> 14 10 51 1 <> 15 10 57 1 <> 16 11 46 2 <> 17 12 49 2 <> 18 13 56 1 <> 19 14 57 1 <> 20 15 34 1 <> 21 15 40 1 <> 22 16 44 1 <> 23 16 47 2 <> 24 17 18 1 <> 25 17 19 1 <> 26 17 20 1 <> 27 18 19 1 <> 28 18 22 1 <> 29 20 21 1 <> 30 21 23 1 <> 31 21 25 1 <> 32 22 27 1 <> 33 23 24 1 <> 34 24 26 1 <> 35 24 28 1 <> 36 26 29 1 <> 37 27 30 2 2 38 29 31 1 <> 39 29 32 1 <> 40 30 27 2 2 41 30 33 1 <> 42 30 34 1 <> 43 31 35 1 <> 44 35 37 2 2 45 36 38 1 <> 46 37 35 2 2 47 40 45 2 <> 48 40 46 1 <> 49 41 49 1 <> 50 41 54 1 1 51 42 43 2 <> 52 42 47 1 <> 53 42 48 1 <> 54 43 49 1 <> 55 43 50 1 <> 56 44 51 1 <> 57 44 52 1 <> 58 45 47 1 <> 59 46 48 1 <> 60 48 56 2 <> 61 50 55 2 <> 62 51 58 1 <> 63 52 53 1 <> 64 53 57 1 <> 65 54 41 1 1 66 55 56 1 <> 67 55 59 1 <> ::: } }