1{ 2 s_m_m2io_version 3 ::: 4 2.0.0 5} 6 7f_m_ct { 8 s_m_title 9 i_m_ct_stereo_status 10 i_m_ct_enhanced_stereo_status 11 s_st_Chirality_1 12 s_m_entry_id 13 s_m_entry_name 14 s_sd_ID 15 s_sd_All_IDs 16 s_sd_Rationale 17 s_sd_Lot_Scientist 18 s_sd_Approved_Drug 19 r_sd_Quick_Properties_(MW) 20 s_sd_PUBCHEM\_CACTVS\_SUBSKEYS_(undefined) 21 s_sd_PUBCHEM\_IUPAC\_OPENEYE\_NAME_(undefined) 22 s_sd_PUBCHEM\_IUPAC\_CAS\_NAME_(undefined) 23 s_sd_PUBCHEM\_IUPAC\_NAME\_MARKUP_(undefined) 24 s_sd_PUBCHEM\_IUPAC\_NAME_(undefined) 25 s_sd_PUBCHEM\_IUPAC\_SYSTEMATIC\_NAME_(undefined) 26 s_sd_PUBCHEM\_IUPAC\_TRADITIONAL\_NAME_(undefined) 27 s_sd_PUBCHEM\_IUPAC\_INCHI_(undefined) 28 s_sd_PUBCHEM\_IUPAC\_INCHIKEY_(undefined) 29 s_sd_PUBCHEM\_MOLECULAR\_FORMULA_(undefined) 30 s_sd_PUBCHEM\_OPENEYE\_CAN\_SMILES_(undefined) 31 s_sd_PUBCHEM\_OPENEYE\_ISO\_SMILES_(undefined) 32 s_sd_PUBCHEM\_NONSTANDARDBOND_(undefined) 33 s_sd_PUBCHEM\_BONDANNOTATIONS_(undefined) 34 s_sd_PUBCHEM\_CONFORMER\_RMSD_(undefined) 35 s_sd_PUBCHEM\_CONFORMER\_DIVERSEORDER_(undefined) 36 s_sd_PUBCHEM\_MMFF94\_PARTIAL\_CHARGES_(undefined) 37 s_sd_PUBCHEM\_EFFECTIVE\_ROTOR\_COUNT_(undefined) 38 s_sd_PUBCHEM\_PHARMACOPHORE\_FEATURES_(undefined) 39 s_sd_PUBCHEM\_CONFORMER\_ID_(undefined) 40 s_sd_PUBCHEM\_MMFF94\_ENERGY_(undefined) 41 s_sd_PUBCHEM\_FEATURE\_SELFOVERLAP_(undefined) 42 s_sd_PUBCHEM\_SHAPE\_FINGERPRINT_(undefined) 43 s_sd_PUBCHEM\_SHAPE\_MULTIPOLES_(undefined) 44 s_sd_PUBCHEM\_SHAPE\_SELFOVERLAP_(undefined) 45 s_sd_PUBCHEM\_SHAPE\_VOLUME_(undefined) 46 b_sd_chiral_flag 47 i_sd_version 48 s_m_Source_Path 49 s_m_Source_File 50 i_m_Source_File_Index 51 i_sd_PUBCHEM\_COMPOUND\_CID_(undefined) 52 i_sd_PUBCHEM\_COMPOUND\_CANONICALIZED_(undefined) 53 r_sd_PUBCHEM\_CACTVS\_COMPLEXITY_(undefined) 54 r_sd_PUBCHEM\_CACTVS\_HBOND\_ACCEPTOR_(undefined) 55 i_sd_PUBCHEM\_CACTVS\_HBOND\_DONOR_(undefined) 56 r_sd_PUBCHEM\_CACTVS\_ROTATABLE\_BOND_(undefined) 57 r_sd_PUBCHEM\_EXACT\_MASS_(undefined) 58 r_sd_PUBCHEM\_MOLECULAR\_WEIGHT_(undefined) 59 r_sd_PUBCHEM\_CACTVS\_TPSA_(undefined) 60 r_sd_PUBCHEM\_MONOISOTOPIC\_WEIGHT_(undefined) 61 i_sd_PUBCHEM\_TOTAL\_CHARGE_(undefined) 62 i_sd_PUBCHEM\_HEAVY\_ATOM\_COUNT_(undefined) 63 i_sd_PUBCHEM\_ATOM\_DEF\_STEREO\_COUNT_(undefined) 64 r_sd_PUBCHEM\_ATOM\_UDEF\_STEREO\_COUNT_(undefined) 65 i_sd_PUBCHEM\_BOND\_DEF\_STEREO\_COUNT_(undefined) 66 i_sd_PUBCHEM\_BOND\_UDEF\_STEREO\_COUNT_(undefined) 67 i_sd_PUBCHEM\_ISOTOPIC\_ATOM\_COUNT_(undefined) 68 r_sd_PUBCHEM\_COMPONENT\_COUNT_(undefined) 69 i_sd_PUBCHEM\_CACTVS\_TAUTO\_COUNT_(undefined) 70 r_sd_PUBCHEM\_COORDINATE\_TYPE_(undefined) 71 r_sd_PUBCHEM\_XLOGP3\_AA_(undefined) 72 s_m_subgroup_title 73 s_m_subgroupid 74 b_m_subgroup_collapsed 75 i_m_ct_format 76 ::: 77 V226050 78 1 79 0 80 41_S_9_8_49_54 81 6 82 macrocycles.6 83 V226050 84 V226050 85 "" 86 demo 87 "" 88 822.8939 89 AAADcfB/PAAAAAAAAAAAAAAAGAAAASAAAAA0QIAAAAAAAEiBAAAAHgAQCAAADTzxmAcCDoLABgCoA6XyXAKCCAAkIgAIiAH0CNgeNzaGtT+neWCl5BWMuYf67vzu4AADCAAYAADAAAYQADAAAAAAAAAAAA== 90 "[(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" 91 "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" 92 "[(7<I>S</I>)-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[24.3.1.1<SUP>4,7</SUP>.0<SUP>5,29</SUP>.0<SUP>18,20</SUP>]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate" 93 "[(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" 94 "[(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" 95 "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" 96 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 97 RYCBEGMWBUYSAD-XGUWRKLTSA-N 98 C43H54N2O14 99 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 100 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 101 "" 102 "18 19 3 10342 48 8 10424 28 3 10529 32 3 10621 25 3 10742 43 8 10843 50 8 10920 1 3 11026 4 3 11150 55 8 11235 37 1 11355 56 8 11444 16 3 11531 5 3 11623 2 3 11757 14 3 11841 54 6 11917 19 3 12051 58 3 12127 30 1 12248 56 8" 123 "" 124 "" 125 "" 126 "" 127 "" 128 "" 129 "" 130 "" 131 "" 132 "" 133 "" 134 "" 135 1 136 0 137 /Users/nicola/Downloads 138 macrocycles.sdf 139 6 140 146158297 141 1 142 1810 143 15 144 5 145 4 146 822.36 147 822.9 148 237 149 822.36 150 0 151 59 152 1 153 12 154 0 155 2 156 0 157 1 158 -1 159 87 160 3.5 161 macrocycles 162 macrocycles 163 0 164 2 165 m_atom[59] { 166 # First column is atom index # 167 i_m_mmod_type 168 r_m_x_coord 169 r_m_y_coord 170 r_m_z_coord 171 i_m_residue_number 172 i_m_color 173 i_m_atomic_number 174 s_m_color_rgb 175 i_sd_original_parity 176 ::: 177 1 17 -2.940200 -1.811800 0.000000 900 70 8 FF2F2F <> 178 2 17 -1.486900 -3.171100 0.000000 900 70 8 FF2F2F <> 179 3 15 -3.673500 0.438400 0.000000 900 70 8 FF2F2F <> 180 4 16 -0.110900 -3.929000 0.000000 900 70 8 FF2F2F <> 181 5 16 2.343400 -2.474700 0.000000 900 70 8 FF2F2F <> 182 6 15 -2.780600 3.255800 0.000000 900 70 8 FF2F2F <> 183 7 15 -0.053500 -5.353400 0.000000 900 70 8 FF2F2F <> 184 8 16 1.426800 -0.192600 0.000000 900 70 8 FF2F2F <> 185 9 16 2.483600 1.065700 0.000000 900 70 8 FF2F2F <> 186 10 16 -0.848100 -0.515500 0.000000 900 70 8 FF2F2F <> 187 11 15 0.554600 4.313600 0.000000 900 70 8 FF2F2F <> 188 12 15 0.602200 0.750900 0.000000 900 70 8 FF2F2F <> 189 13 17 2.097800 3.889500 0.000000 900 70 8 FF2F2F <> 190 14 17 -0.292000 -1.646400 0.000000 900 70 8 FF2F2F <> 191 15 29 -1.389100 3.520600 0.000000 900 43 7 5757FF <> 192 16 25 -0.447900 1.301900 0.000000 900 43 7 5757FF <> 193 17 4 -2.033000 -0.625100 0.000000 900 2 6 A0A0A0 <> 194 18 4 -2.265900 0.176300 0.000000 900 2 6 A0A0A0 <> 195 19 5 -1.485900 -0.034200 0.000000 900 2 6 A0A0A0 <> 196 20 4 -2.217600 -1.422200 0.000000 900 2 6 A0A0A0 <> 197 21 4 -1.429200 -1.733400 0.000000 900 2 6 A0A0A0 <> 198 22 2 -2.895500 0.712100 0.000000 900 2 6 A0A0A0 <> 199 23 4 -1.050000 -2.477400 0.000000 900 2 6 A0A0A0 <> 200 24 4 -0.205700 -2.505800 0.000000 900 2 6 A0A0A0 <> 201 25 6 -0.896000 -1.159400 0.000000 900 2 6 A0A0A0 <> 202 26 4 0.252600 -3.186700 0.000000 900 2 6 A0A0A0 <> 203 27 7 -2.731800 1.564100 0.000000 900 2 6 A0A0A0 <> 204 28 6 0.271700 -1.833300 0.000000 900 2 6 A0A0A0 <> 205 29 4 1.079400 -3.115200 0.000000 900 2 6 A0A0A0 <> 206 30 2 -2.028200 2.065300 0.000000 900 2 6 A0A0A0 <> 207 31 4 1.514200 -2.403900 0.000000 900 2 6 A0A0A0 <> 208 32 6 1.515900 -3.815300 0.000000 900 2 6 A0A0A0 <> 209 33 6 -1.302300 1.683100 0.000000 900 2 6 A0A0A0 <> 210 34 2 -2.026300 2.929700 0.000000 900 2 6 A0A0A0 <> 211 35 7 1.201600 -1.635400 0.000000 900 2 6 A0A0A0 <> 212 36 2 0.332500 -4.626700 0.000000 900 2 6 A0A0A0 <> 213 37 7 1.706500 -0.973400 0.000000 900 2 6 A0A0A0 <> 214 38 6 1.154400 -4.599100 0.000000 900 2 6 A0A0A0 <> 215 39 6 2.821100 -1.802400 0.000000 900 2 6 A0A0A0 <> 216 40 2 -0.599200 3.288500 0.000000 900 2 6 A0A0A0 <> 217 41 3 1.898200 0.502100 0.000000 900 2 6 A0A0A0 1 218 42 2 0.748700 2.207500 0.000000 900 2 6 A0A0A0 <> 219 43 2 1.313200 1.603100 0.000000 900 2 6 A0A0A0 <> 220 44 4 -0.211500 0.550100 0.000000 900 2 6 A0A0A0 <> 221 45 7 -0.788900 2.560300 0.000000 900 2 6 A0A0A0 <> 222 46 2 0.336400 3.512400 0.000000 900 2 6 A0A0A0 <> 223 47 2 -0.186300 1.961300 0.000000 900 2 6 A0A0A0 <> 224 48 2 0.973400 2.896100 0.000000 900 2 6 A0A0A0 <> 225 49 2 1.189700 0.843500 0.000000 900 2 6 A0A0A0 <> 226 50 2 2.137700 1.726700 0.000000 900 2 6 A0A0A0 <> 227 51 4 -0.871000 0.190600 0.000000 900 2 6 A0A0A0 <> 228 52 5 0.510700 0.162800 0.000000 900 2 6 A0A0A0 <> 229 53 5 0.503900 -0.541800 0.000000 900 2 6 A0A0A0 <> 230 54 6 2.531100 -0.032300 0.000000 900 2 6 A0A0A0 <> 231 55 2 2.400600 2.496300 0.000000 900 2 6 A0A0A0 <> 232 56 2 1.856300 3.112600 0.000000 900 2 6 A0A0A0 <> 233 57 4 -0.153100 -0.927100 0.000000 900 2 6 A0A0A0 <> 234 58 6 -1.572200 0.603000 0.000000 900 2 6 A0A0A0 <> 235 59 6 3.214400 2.660400 0.000000 900 2 6 A0A0A0 <> 236 ::: 237 } 238 m_bond[67] { 239 # First column is bond index # 240 i_m_from 241 i_m_to 242 i_m_order 243 i_sd_original_parity 244 ::: 245 1 1 20 1 <> 246 2 2 23 1 <> 247 3 3 22 2 <> 248 4 4 26 1 <> 249 5 4 36 1 <> 250 6 5 31 1 <> 251 7 5 39 1 <> 252 8 6 34 2 <> 253 9 7 36 2 <> 254 10 8 37 1 <> 255 11 8 41 1 <> 256 12 9 41 1 <> 257 13 9 50 1 <> 258 14 10 51 1 <> 259 15 10 57 1 <> 260 16 11 46 2 <> 261 17 12 49 2 <> 262 18 13 56 1 <> 263 19 14 57 1 <> 264 20 15 34 1 <> 265 21 15 40 1 <> 266 22 16 44 1 <> 267 23 16 47 2 <> 268 24 17 18 1 <> 269 25 17 19 1 <> 270 26 17 20 1 <> 271 27 18 19 1 <> 272 28 18 22 1 <> 273 29 20 21 1 <> 274 30 21 23 1 <> 275 31 21 25 1 <> 276 32 22 27 1 <> 277 33 23 24 1 <> 278 34 24 26 1 <> 279 35 24 28 1 <> 280 36 26 29 1 <> 281 37 27 30 2 2 282 38 29 31 1 <> 283 39 29 32 1 <> 284 40 30 27 2 2 285 41 30 33 1 <> 286 42 30 34 1 <> 287 43 31 35 1 <> 288 44 35 37 2 2 289 45 36 38 1 <> 290 46 37 35 2 2 291 47 40 45 2 <> 292 48 40 46 1 <> 293 49 41 49 1 <> 294 50 41 54 1 1 295 51 42 43 2 <> 296 52 42 47 1 <> 297 53 42 48 1 <> 298 54 43 49 1 <> 299 55 43 50 1 <> 300 56 44 51 1 <> 301 57 44 52 1 <> 302 58 45 47 1 <> 303 59 46 48 1 <> 304 60 48 56 2 <> 305 61 50 55 2 <> 306 62 51 58 1 <> 307 63 52 53 1 <> 308 64 53 57 1 <> 309 65 54 41 1 1 310 66 55 56 1 <> 311 67 55 59 1 <> 312 ::: 313 } 314} 315 316