MOL2 -MTS- 01071423202D 0 0.00000 0.00000 0 19 21 0 0 0 0 0 0 0 0999 V2000 3.1193 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 M END > (MOL2) MOL2 > (MOL2) O[1]C[2:RA]:[CB]C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)CH=CHC@1=O > (MOL2) 5.1700 > (MOL2) 4.4400 $$$$ MOL3 -MTS- 01071423202D 0 0.00000 0.00000 0 19 21 0 0 0 0 0 0 0 0999 V2000 3.1193 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 M END > (MOL3) MOL3 > (MOL3) O[1]C[2]:C(:CH:CH:C[RA](:CH:@2)-[CB]CH2OC[15]:CH:CH:CH:CH:CH:@15)CH=CHC@1=O > (MOL3) 6.4100 > (MOL3) 5.7800 $$$$ MOL4 -MTS- 01071423202D 0 0.00000 0.00000 0 19 21 0 0 0 0 0 0 0 0999 V2000 6.0543 -0.2496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -1.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -0.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 0.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7898 -0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7898 1.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 5 1 0 0 0 0 11 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 M END > (MOL4) MOL4 > (MOL4) NH(C[RA]H2-[CB]C[6]:CH:C[9]:C(:CH:CH:@6)CH=CHC(O@9)=O)C[22]:CH:CH:CH:CH:CH:@22 > (MOL4) 4.3800 > (MOL4) 4.5100 $$$$ MOL5 -MTS- 01071423202D 0 0.00000 0.00000 0 21 23 0 0 0 0 0 0 0 0999 V2000 4.0645 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 -3.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 1 1 0 0 0 0 20 21 2 0 0 0 0 M END > (MOL5) MOL5 > (MOL5) O[1]-[CB]C[2:RA]:C(:CH:C(:C(:CH:@2)OCH2C[14]:CH:CH:CH:CH:CH:@14)OCH3)CH=CHC@1=O > (MOL5) 3.6400 > (MOL5) 3.6900 $$$$ MOL6 -MTS- 01071423202D 0 0.00000 0.00000 0 20 22 0 0 0 0 0 0 0 0999 V2000 6.5851 -1.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 1.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 1.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4506 -3.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 M END > (MOL6) MOL6 > (MOL6) O[1]C[2]:C[RA](:CH:C(:C(:CH:@2)OH)OCH2C[16]:CH:CH:CH:CH:CH:@16)-[CB]CH=CHC@1=O > (MOL6) 4.6300 > (MOL6) 3.6100 $$$$ MOL7 -MTS- 01071423202D 0 0.00000 0.00000 0 24 26 0 0 0 0 0 0 0 0999 V2000 3.1159 1.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -0.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -2.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 -2.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4521 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 -1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3040 -2.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4370 -2.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1647 -2.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -2.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -0.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 2.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 3.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 17 19 2 0 0 0 0 10 20 1 0 0 0 0 5 21 1 0 0 0 0 4 22 1 0 0 0 0 3 23 1 0 0 0 0 2 24 1 0 0 0 0 M END > (MOL7) MOL7 > (MOL7) O[1]CH(CH(CH(CH(CH@1CH2OC[16]:C(:CH:C[20]:C[RA](:CH:@16)-[CB]CH=CHC(O@20)=O)OH)OH)OH)OH)OH > (MOL7) 3.0000 > (MOL7) 4.3700 $$$$ MOL8 -MTS- 01071423202D 0 0.00000 0.00000 0 31 34 0 0 0 0 0 0 0 0999 V2000 3.1184 2.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 2.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 1.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 1.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -0.0971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 -1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5825 -0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -0.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4545 -0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3165 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3065 -1.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4395 -2.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1672 -2.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -2.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 -2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 -3.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -3.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 -0.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 2.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 3.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 17 19 2 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 5 28 1 0 0 0 0 4 29 1 0 0 0 0 3 30 1 0 0 0 0 2 31 1 0 0 0 0 M END > (MOL8) MOL8 > (MOL8) O[1]CH(CH(CH(CH(CH@1CH2OC[16]:C(:CH:C[20:RA]:C(:CH:@16)CH=CHC(O-[CB]@20)=O)OCH2C[35]:CH:CH:CH:CH:CH:@35)OH)OH)OH)OH > (MOL8) 3.2500 > (MOL8) 2.7100 $$$$ MOL9 -MTS- 01071423202D 0 0.00000 0.00000 0 19 21 0 0 0 0 0 0 0 0999 V2000 3.1193 -2.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -4.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -4.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 M END > (MOL9) MOL9 > (MOL9) O[1]-[CB]C[2:RA]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)CH2CH2C@1=O > (MOL9) 2.5000 > (MOL9) 4.0200 $$$$ MOL10 -MTS- 01071423202D 0 0.00000 0.00000 0 20 22 0 0 0 0 0 0 0 0999 V2000 3.1193 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 16 20 1 0 0 0 0 M END > (MOL10) MOL10 > (MOL10) O[1]-[CB]C[2:RA]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C(=CHC@1=O)CH3 > (MOL10) 5.7100 > (MOL10) 4.9800 $$$$ MOL11 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 8.3164 -1.4471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 -1.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 -0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 0 0 0 0 20 22 2 0 0 0 0 18 23 1 0 0 0 0 M END > (MOL11) MOL11 > (MOL11) N(=O)(=O)C[4]:CH:C(:CH:CH:CH:@4)CH2OC[18]:CH:C[21]:C(:CH:CH:@18)C[RA](=CHC(O@21)=O)-[CB]CH3 > (MOL11) 6.9000 > (MOL11) 5.7300 $$$$ MOL12 -MTS- 01071423202D 0 0.00000 0.00000 0 25 28 0 0 0 0 0 0 0 0999 V2000 4.8501 -1.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 -0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 1.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 2.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 3.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 4.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 4.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 4.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 3.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -2.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 -3.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 -2.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -3.2506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -3.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -2.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -4.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 -4.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 M END > (MOL12) MOL12 > (MOL12) O[1]-[CB]C[2:RA]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C(=CHC@1=O)C[31]:CH:CH:CH:CH:CH:@31 > (MOL12) 2.5000 > (MOL12) 3.5200 $$$$ MOL13 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 4.4144 4.3904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 3.0240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 4.7551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 3.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 3.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 2.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 1.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -2.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -3.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -4.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -3.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 7 23 2 0 0 0 0 M END > (MOL13) MOL13 > (MOL13) FC(F)(F)C[5]=CHC(O-[CB]C[10:RA]:C@5:CH:CH:C(:CH:@10)OCH2C[23]:CH:CH:CH:CH:CH:@23)=O > (MOL13) 2.5000 > (MOL13) 3.2800 $$$$ MOL14 -MTS- 01071423202D 0 0.00000 0.00000 0 20 22 0 0 0 0 0 0 0 0999 V2000 3.1193 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 16 20 1 0 0 0 0 M END > (MOL14) MOL14 > (MOL14) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C[RA](=CHC@1=O)-[CB]OH > (MOL14) 4.3700 > (MOL14) 3.4500 $$$$ MOL15 -MTS- 01071423202D 0 0.00000 0.00000 0 21 23 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > (MOL15) MOL15 > (MOL15) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL15) 6.1600 > (MOL15) 5.5100 $$$$ MOL16 -MTS- 01071423202D 0 0.00000 0.00000 0 21 23 0 0 0 0 0 0 0 0999 V2000 3.9821 -0.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4472 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3117 0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 -0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1699 -0.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1797 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4503 2.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 11 1 0 0 0 0 17 19 2 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > (MOL16) MOL16 > (MOL16) N[RA]H(CH2C[6]:CH:CH:CH:CH:CH:@6)-[CB]C[17]:CH:C[20]:C(:CH:CH:@17)C(=C(C(O@20)=O)CH3)CH3 > (MOL16) 5.8000 > (MOL16) 5.4400 $$$$ MOL17 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 3.1858 -1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 -1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 2.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 3.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 -3.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL17) MOL17 > (MOL17) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2CH2C[18]:CH:CH:CH:CH:CH:@18)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL17) 6.0000 > (MOL17) 6.2400 $$$$ MOL18 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 3.9814 -2.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -2.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 0.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 3.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 -3.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 -3.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL18) MOL18 > (MOL18) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH(CH3)C[18]:CH:CH:CH:CH:CH:@18)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL18) 5.4500 > (MOL18) 5.5700 $$$$ MOL19 -MTS- 01071423202D 0 0.00000 0.00000 0 22 25 0 0 0 0 0 0 0 0999 V2000 3.8164 2.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 1.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 1.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -0.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -3.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2365 -3.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 -2.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 -2.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 2.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 3.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 3.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 2.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 3.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 4.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 17 21 1 0 0 0 0 21 1 1 0 0 0 0 21 22 2 0 0 0 0 M END > (MOL19) MOL19 > (MOL19) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C[26]=C[RA](-[CB]CH2CH2CH2@26)C@1=O > (MOL19) 5.8000 > (MOL19) 5.4600 $$$$ MOL20 -MTS- 01071423202D 0 0.00000 0.00000 0 23 26 0 0 0 0 0 0 0 0999 V2000 3.1980 -1.8178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 1.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 3.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 4.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 4.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 4.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -2.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -4.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -4.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -4.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -3.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -2.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -3.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 16 1 0 0 0 0 17 22 1 0 0 0 0 22 1 1 0 0 0 0 22 23 2 0 0 0 0 M END > (MOL20) MOL20 > (MOL20) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C[26]=C[RA](-[CB]CH2CH2CH2CH2@26)C@1=O > (MOL20) 5.8000 > (MOL20) 4.8600 $$$$ MOL21 -MTS- 01071423202D 0 0.00000 0.00000 0 23 26 0 0 0 0 0 0 0 0999 V2000 3.1302 -1.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 1.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 2.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 3.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 4.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 4.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -2.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -3.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 -4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -4.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -4.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -3.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -2.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -3.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 17 22 1 0 0 0 0 22 1 1 0 0 0 0 22 23 2 0 0 0 0 M END > (MOL21) MOL21 > (MOL21) O[1]-[CB]C[2:RA]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C[26]:C(:CH:CH:CH:CH:@26)C@1=O > (MOL21) 4.8800 > (MOL21) 4.7900 $$$$ MOL22 -MTS- 01071423202D 0 0.00000 0.00000 0 26 29 0 0 0 0 0 0 0 0999 V2000 3.1193 -0.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 2.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 3.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 4.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 5.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -2.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -3.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -3.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -4.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -5.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 16 26 1 0 0 0 0 M END > (MOL22) MOL22 > (MOL22) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C[RA](=C(C@1=O)C[30]:CH:CH:CH:CH:CH:@30)-[CB]CH3 > (MOL22) 4.1400 > (MOL22) 4.7400 $$$$ MOL23 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 5.7184 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 0.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 1.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5822 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4439 3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3112 2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 4 1 0 0 0 0 10 12 2 0 0 0 0 9 13 1 0 0 0 0 8 14 1 0 0 0 0 1 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 M END > (MOL23) MOL23 > (MOL23) NH(C[3]:CH:C[6]:C(:CH:CH:@3)C(=C[RA](C(O@6)=O)-[CB]CH3)CH3)C(=O)C[27]:CH:CH:CH:CH:CH:@27 > (MOL23) 5.8600 > (MOL23) 6.2700 $$$$ MOL24 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 5.8040 0.5255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 0.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -2.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -2.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -0.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -0.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -2.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -3.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6680 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 3.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 3.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 M END > (MOL24) MOL24 > (MOL24) S(=O)(=O)(OC[5]:CH:C[8]:C(:CH:CH:@5)C(=C[RA](C(O@8)=O)-[CB]CH3)CH3)C[27]:CH:CH:CH:CH:CH:@27 > (MOL24) 7.1200 > (MOL24) 6.6000 $$$$ MOL25 -MTS- 01071423202D 0 0.00000 0.00000 0 24 26 0 0 0 0 0 0 0 0999 V2000 5.8040 0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -0.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -3.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -1.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -1.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6680 2.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 21 24 1 0 0 0 0 M END > (MOL25) MOL25 > (MOL25) S(=O)(=O)(OC[5]:CH:C[8]:C(:CH:CH:@5)C(=C[RA](C(O@8)=O)-[CB]CH3)CH3)C[27]:CH:CH:C(:CH:CH:@27)CH3 > (MOL25) 7.3300 > (MOL25) 6.4600 $$$$ MOL26 -MTS- 01071423202D 0 0.00000 0.00000 0 25 27 0 0 0 0 0 0 0 0999 V2000 5.8040 -0.1839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -0.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.1829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -1.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -2.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -3.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -2.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -3.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -2.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -1.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -1.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -3.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -4.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 0.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6680 2.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 2.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 2.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 3.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 4.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > (MOL26) MOL26 > (MOL26) S(=O)(=O)(OC[5]:CH:C[8]:C(:CH:CH:@5)C(=C[RA](C(O@8)=O)-[CB]CH3)CH3)C[27]:CH:CH:C(:CH:CH:@27)OCH3 > (MOL26) 7.1500 > (MOL26) 7.4200 $$$$ MOL27 -MTS- 01071423202D 0 0.00000 0.00000 0 26 28 0 0 0 0 0 0 0 0999 V2000 5.8040 0.0750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 0.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 0.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -2.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -2.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -0.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -3.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6680 2.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 3.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 2.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 4.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 4.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 4.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 M END > (MOL27) MOL27 > (MOL27) S(=O)(=O)(OC[5]:CH:C[8]:C(:CH:CH:@5)C(=C(C[RA](-[CB]O@8)=O)CH3)CH3)C[27]:CH:CH:C(:CH:CH:@27)N(=O)=O > (MOL27) 7.9000 > (MOL27) 7.6300 $$$$ MOL28 -MTS- 01071423202D 0 0.00000 0.00000 0 24 26 0 0 0 0 0 0 0 0999 V2000 5.8040 0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -0.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9829 -3.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -1.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -1.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 1.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6680 2.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 4.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 1 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 21 24 1 0 0 0 0 M END > (MOL28) MOL28 > (MOL28) S(=O)(=O)(NHC[6]:CH:C[9]:C(:CH:CH:@6)C(=C[RA](C(O@9)=O)-[CB]CH3)CH3)C[28]:CH:CH:C(:CH:CH:@28)CH3 > (MOL28) 4.1700 > (MOL28) 6.2700 $$$$ MOL29 -MTS- 01071423202D 0 0.00000 0.00000 0 21 23 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > (MOL29) MOL29 > (MOL29) O[1]C[2]:C(:CH:CH:C(:CH:@2)-[CB]C[RA]H=CHC[15]:CH:CH:CH:CH:CH:@15)C(=C(C@1=O)CH3)CH3 > (MOL29) 6.3900 > (MOL29) 5.5000 $$$$ MOL30 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 3.9854 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 5 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL30) MOL30 > (MOL30) O[1]C[2]:C(:CH:C(:C(:CH:@2)OCH2C[14]:CH:CH:CH:CH:CH:@14)OH)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL30) 5.0300 > (MOL30) 4.9800 $$$$ MOL31 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 6.5851 -1.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 1.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 3.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 3.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 2.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 1.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4506 -2.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -3.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -2.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL31) MOL31 > (MOL31) O[1]C[2]:C[RA](:CH:C(:C(:CH:@2)OH)OCH2C[16]:CH:CH:CH:CH:CH:@16)-[CB]C(=C(C@1=O)CH3)CH3 > (MOL31) 3.9500 > (MOL31) 3.3300 $$$$ MOL32 -MTS- 01071423202D 0 0.00000 0.00000 0 29 32 0 0 0 0 0 0 0 0999 V2000 6.5851 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7273 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4506 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 3 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 1 1 0 0 0 0 26 27 2 0 0 0 0 25 28 1 0 0 0 0 24 29 1 0 0 0 0 M END > (MOL32) MOL32 > (MOL32) O[1]C[2]:C(:CH:C(:C(:CH:@2)OCH2C[14]:CH:CH:CH:CH:CH:@14)OCH2C[29]:CH:CH:CH:CH:CH:@29)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL32) 3.0000 > (MOL32) 3.6900 $$$$ MOL33 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL33) MOL33 > (MOL33) O[1]C[2]:C(:CH:CH:C(:C:@2CH3)OCH2C[18]:CH:CH:CH:CH:CH:@18)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL33) 6.2500 > (MOL33) 5.4300 $$$$ MOL34 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 7.4476 -0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7202 2.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 -0.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 -1.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4476 -1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3132 -1.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 -2.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL34) MOL34 > (MOL34) O[1]C[2]:C(:C(:CH:C(:CH:@2)OH)-[CB]O[RA]CH2C[16]:CH:CH:CH:CH:CH:@16)C(=C(C@1=O)CH3)CH3 > (MOL34) 4.2500 > (MOL34) 4.1000 $$$$ MOL35 -MTS- 01071423202D 0 0.00000 0.00000 0 19 21 0 0 0 0 0 0 0 0999 V2000 3.1193 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 1 1 0 0 0 0 16 19 2 0 0 0 0 M END > (MOL35) MOL35 > (MOL35) O[1]-[CB]C[2:RA]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C(CH=CH@1)=O > (MOL35) 4.7900 > (MOL35) 4.4600 $$$$ MOL36 -MTS- 01071423202D 0 0.00000 0.00000 0 19 21 0 0 0 0 0 0 0 0999 V2000 6.5851 -1.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 1.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -3.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 1 1 0 0 0 0 16 19 2 0 0 0 0 M END > (MOL36) MOL36 > (MOL36) O[1]C[2]:C[RA](:CH:C(:CH:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)-[CB]C(CH=CH@1)=O > (MOL36) 5.1700 > (MOL36) 4.6300 $$$$ MOL37 -MTS- 01071423202D 0 0.00000 0.00000 0 20 22 0 0 0 0 0 0 0 0999 V2000 6.5851 -1.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 1.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4506 -3.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -3.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 1 1 0 0 0 0 18 19 1 0 0 0 0 16 20 2 0 0 0 0 M END > (MOL37) MOL37 > (MOL37) O[1]C[2]:C[RA](:CH:C(:CH:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)-[CB]C(CH=C@1CH3)=O > (MOL37) 4.6600 > (MOL37) 4.9900 $$$$ MOL38 -MTS- 01071423202D 0 0.00000 0.00000 0 25 28 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.7476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -4.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -4.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 -4.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 -3.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 -2.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 1 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 2 0 0 0 0 M END > (MOL38) MOL38 > (MOL38) O[1]-[CB]C[2:RA]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)C(CH=C@1C[30]:CH:CH:CH:CH:CH:@30)=O > (MOL38) 4.8000 > (MOL38) 4.9100 $$$$ MOL39 -MTS- 01071423202D 0 0.00000 0.00000 0 25 28 0 0 0 0 0 0 0 0999 V2000 6.5851 -1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 2.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -2.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4506 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4506 -3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3126 -4.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1796 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1846 -2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -2.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -2.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 1 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 16 25 2 0 0 0 0 M END > (MOL39) MOL39 > (MOL39) O[1]C[2]:C[RA](:CH:C(:CH:CH:@2)OCH2C[15]:CH:CH:CH:CH:CH:@15)-[CB]C(CH=C@1C[30]:CH:CH:CH:CH:CH:@30)=O > (MOL39) 3.5000 > (MOL39) 4.4000 $$$$ MOL40 -MTS- 01071423202D 0 0.00000 0.00000 0 18 20 0 0 0 0 0 0 0 0999 V2000 3.9821 -0.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -1.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 1.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4472 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3117 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 0.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 M END > (MOL40) MOL40 > (MOL40) O(CH2C[5]:CH:CH:CH:CH:CH:@5)C[16]:CH:C[19]:C[RA](:CH:CH:@16):[CB]CH:CH:CH:CH:@19 > (MOL40) 3.1000 > (MOL40) 4.4700 $$$$ MOL41 -MTS- 01071423202D 0 0.00000 0.00000 0 17 19 0 0 0 0 0 0 0 0999 V2000 7.2118 1.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7118 2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 2.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 -2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (MOL41) MOL41 > (MOL41) O[1]CH2CH2C[8]:C@1:CH:C(:CH:CH:@8)-[CB]O[RA]CH2C[21]:CH:CH:CH:CH:CH:@21 > (MOL41) 4.4000 > (MOL41) 4.3200 $$$$ MOL42 -MTS- 01071423202D 0 0.00000 0.00000 0 17 19 0 0 0 0 0 0 0 0999 V2000 1.8798 -2.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 -0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 0.7170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 -0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5607 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 -2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 1 1 0 0 0 0 M END > (MOL42) MOL42 > (MOL42) O[1]C[2]:C(:CH:CH:C(:CH:@2)-[CB]O[RA]CH2C[15]:CH:CH:CH:CH:CH:@15)CH=CH@1 > (MOL42) 3.9000 > (MOL42) 4.4100 $$$$ MOL44 -MTS- 01071423202D 0 0.00000 0.00000 0 18 20 0 0 0 0 0 0 0 0999 V2000 1.5885 -3.5617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -2.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -0.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 -2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 0.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 0.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 2.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 3.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -2.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 1 1 0 0 0 0 17 18 2 0 0 0 0 M END > (MOL44) MOL44 > (MOL44) S[1]C[2]:C(:CH:C(:CH:CH:@2)-[CB]O[RA]CH2C[15]:CH:CH:CH:CH:CH:@15)OC@1=O > (MOL44) 2.7000 > (MOL44) 3.6700 $$$$ MOL45 -MTS- 01071423202D 0 0.00000 0.00000 0 17 19 0 0 0 0 0 0 0 0999 V2000 7.2118 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7118 2.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -0.1050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 -2.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (MOL45) MOL45 > (MOL45) O[1]CH2OC[6]:C@1:CH:C(:CH:CH:@6)-[CB]O[RA]CH2C[19]:CH:CH:CH:CH:CH:@19 > (MOL45) 3.8600 > (MOL45) 4.1900 $$$$ MOL46 -MTS- 01071423202D 0 0.00000 0.00000 0 19 21 0 0 0 0 0 0 0 0999 V2000 2.8629 -3.6498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -2.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -2.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 -2.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -2.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 -0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 0.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 2.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 3.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 2.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -3.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -4.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -2.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 4 17 1 0 0 0 0 17 1 1 0 0 0 0 17 18 2 0 0 0 0 2 19 2 0 0 0 0 M END > (MOL46) MOL46 > (MOL46) N[1]HC(C[4]:C(:CH:CH:C(:CH:@4)-[CB]O[RA]CH2C[17]:CH:CH:CH:CH:CH:@17)C@1=O)=O > (MOL46) 4.8200 > (MOL46) 3.7200 $$$$ MOL47 -MTS- 01071423202D 0 0.00000 0.00000 0 19 21 0 0 0 0 0 0 0 0999 V2000 3.1193 -2.5678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -4.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -4.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 M END > (MOL47) MOL47 > (MOL47) N[1]HC[3]:C(:CH:CH:C(:CH:@3)OCH2C[16]:CH:CH:CH:CH:CH:@16)C[RA]H2-[CB]CH2C@1=O > (MOL47) 3.9900 > (MOL47) 3.6300 $$$$ MOL48 -MTS- 01071423202D 0 0.00000 0.00000 0 21 23 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 1 1 0 0 0 0 18 19 2 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > (MOL48) MOL48 > (MOL48) N[1]HC[3]:C(:CH:CH:C(:CH:@3)OCH2C[16]:CH:CH:CH:CH:CH:@16)C[RA]H(-[CB]CH(C@1=O)CH3)CH3 > (MOL48) 3.7000 > (MOL48) 4.4200 $$$$ MOL49 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 11 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL49) MOL49 > (MOL49) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:C(:CH:CH:CH:CH:@15)CH3)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL49) 5.6400 > (MOL49) 5.4400 $$$$ MOL50 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 4.5982 -2.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -2.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -2.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -2.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -3.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -3.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 -0.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 2.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5895 0.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0916 1.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 3.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 13 1 0 0 0 0 19 21 2 0 0 0 0 18 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > (MOL50) MOL50 > (MOL50) N#CC[3]:C(:CH:CH:CH:CH:@3)CH2OC[17]:CH:C[20]:C(:CH:CH:@17)C(=C[RA](C(O@20)=O)-[CB]CH3)CH3 > (MOL50) 6.3800 > (MOL50) 6.3600 $$$$ MOL51 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 4.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL51) MOL51 > (MOL51) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:C(:CH:CH:CH:@15)CH3)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL51) 5.4800 > (MOL51) 5.5200 $$$$ MOL52 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 4.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 12 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL52) MOL52 > (MOL52) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:C(:CH:CH:CH:@15)OH)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL52) 6.3800 > (MOL52) 5.6800 $$$$ MOL53 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 3.1193 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 4.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 3.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 3 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 1 1 0 0 0 0 20 21 2 0 0 0 0 19 22 1 0 0 0 0 18 23 1 0 0 0 0 M END > (MOL53) MOL53 > (MOL53) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:C(:CH:CH:CH:@15)OCH3)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL53) 5.8200 > (MOL53) 5.5600 $$$$ MOL54 -MTS- 01071423202D 0 0.00000 0.00000 0 26 28 0 0 0 0 0 0 0 0999 V2000 8.4010 0.6030 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4020 -0.3961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 -0.3980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4029 -1.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 16 1 0 0 0 0 22 24 2 0 0 0 0 21 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > (MOL54) MOL54 > (MOL54) FC(F)(F)OC[6]:CH:C(:CH:CH:CH:@6)CH2OC[20]:CH:C[23]:C(:CH:CH:@20)C(=C(C[RA](-[CB]O@23)=O)CH3)CH3 > (MOL54) 5.2300 > (MOL54) 5.8400 $$$$ MOL55 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 8.3164 -1.4471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > (MOL55) MOL55 > (MOL55) NH2C[4]:CH:C(:CH:CH:CH:@4)CH2OC[18]:CH:C[21]:C(:CH:CH:@18)C(=C[RA](C(O@21)=O)-[CB]CH3)CH3 > (MOL55) 6.0000 > (MOL55) 5.4800 $$$$ MOL56 -MTS- 01071423202D 0 0.00000 0.00000 0 25 27 0 0 0 0 0 0 0 0999 V2000 8.3164 -1.4471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1769 0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 1 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > (MOL56) MOL56 > (MOL56) NH(C[3]:CH:C(:CH:CH:CH:@3)CH2OC[17]:CH:C[20]:C(:CH:CH:@17)C(=C[RA](C(O@20)=O)-[CB]CH3)CH3)C(=O)CH3 > (MOL56) 5.1500 > (MOL56) 5.7500 $$$$ MOL57 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 8.3164 -1.4471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > (MOL57) MOL57 > (MOL57) FC[2]:CH:C(:CH:CH:CH:@2)CH2OC[16]:CH:C[19]:C(:CH:CH:@16)C(=C[RA](C(O@19)=O)-[CB]CH3)CH3 > (MOL57) 6.2400 > (MOL57) 6.1000 $$$$ MOL58 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 8.3164 -1.4471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > (MOL58) MOL58 > (MOL58) ClC[2]:CH:C(:CH:CH:CH:@2)CH2OC[16]:CH:C[19]:C(:CH:CH:@16)C(=C[RA](C(O@19)=O)-[CB]CH3)CH3 > (MOL58) 5.9500 > (MOL58) 5.8300 $$$$ MOL59 -MTS- 01071423202D 0 0.00000 0.00000 0 25 27 0 0 0 0 0 0 0 0999 V2000 9.1819 -0.9463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 -1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8172 -2.3127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8155 -0.5816 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 15 1 0 0 0 0 21 23 2 0 0 0 0 20 24 1 0 0 0 0 19 25 1 0 0 0 0 M END > (MOL59) MOL59 > (MOL59) FC(F)(F)C[5]:CH:C(:CH:CH:CH:@5)CH2OC[19]:CH:C[22]:C(:CH:CH:@19)C(=C[RA](C(O@22)=O)-[CB]CH3)CH3 > (MOL59) 5.7200 > (MOL59) 6.6700 $$$$ MOL60 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 7.0957 -3.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 -3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 -3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -2.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -3.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -4.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -4.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 -0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 1.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 2.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 4.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 4.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 13 1 0 0 0 0 19 21 2 0 0 0 0 18 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > (MOL60) MOL60 > (MOL60) N#CC[3]:CH:C(:CH:CH:CH:@3)CH2OC[17]:CH:C[20]:C(:CH:CH:@17)C(=C[RA](C(O@20)=O)-[CB]CH3)CH3 > (MOL60) 6.6600 > (MOL60) 6.6200 $$$$ MOL61 -MTS- 01071423202D 0 0.00000 0.00000 0 24 26 0 0 0 0 0 0 0 0999 V2000 8.3164 -1.4471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 -1.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 -0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -0.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 4.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > (MOL61) MOL61 > (MOL61) N(=O)(=O)C[4]:CH:C(:CH:CH:CH:@4)CH2OC[18]:CH:C[21]:C(:CH:CH:@18)C(=C[RA](C(O@21)=O)-[CB]CH3)CH3 > (MOL61) 7.1200 > (MOL61) 6.2600 $$$$ MOL62 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 3.1193 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -3.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (MOL62) MOL62 > (MOL62) O[1]C[2]:C(:CH:CH:C(:CH:@2)OCH2C[15]:CH:CH:C(:CH:CH:@15)CH3)C(=C[RA](C@1=O)-[CB]CH3)CH3 > (MOL62) 5.4300 > (MOL62) 5.5100 $$$$ MOL63 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 10.0517 2.2447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > (MOL63) MOL63 > (MOL63) FC[2]:CH:CH:C(:CH:CH:@2)CH2OC[16]:CH:C[19]:C(:CH:CH:@16)C(=C[RA](C(O@19)=O)-[CB]CH3)CH3 > (MOL63) 6.9100 > (MOL63) 6.3500 $$$$ MOL64 -MTS- 01071423202D 0 0.00000 0.00000 0 22 24 0 0 0 0 0 0 0 0999 V2000 10.0517 2.2447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > (MOL64) MOL64 > (MOL64) ClC[2]:CH:CH:C(:CH:CH:@2)CH2OC[16]:CH:C[19]:C(:CH:CH:@16)C(=C[RA](C(O@19)=O)-[CB]CH3)CH3 > (MOL64) 6.9100 > (MOL64) 5.9100 $$$$ MOL65 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 11.5907 -1.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5907 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5907 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0881 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0933 -0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5925 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0864 -1.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0898 -1.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -1.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -0.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 0.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 -1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 1.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 2.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -1.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 13 1 0 0 0 0 19 21 2 0 0 0 0 18 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > (MOL65) MOL65 > (MOL65) N#CC[3]:CH:CH:C(:CH:CH:@3)CH2OC[17]:CH:C[20]:C(:CH:CH:@17)C(=C[RA](C(O@20)=O)-[CB]CH3)CH3 > (MOL65) 7.0000 > (MOL65) 6.9300 $$$$ MOL66 -MTS- 01071423202D 0 0.00000 0.00000 0 24 26 0 0 0 0 0 0 0 0999 V2000 10.0517 2.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9215 1.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0512 3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 2.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 0.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 0.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > (MOL66) MOL66 > (MOL66) N(=O)(=O)C[4]:CH:CH:C(:CH:CH:@4)CH2OC[18]:CH:C[21]:C(:CH:CH:@18)C(=C[RA](C(O@21)=O)-[CB]CH3)CH3 > (MOL66) 6.0800 > (MOL66) 6.6600 $$$$ MOL67 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 5.2251 4.2971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 0.7984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -2.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -3.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -3.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -2.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 -4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 5.2962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 M END > (MOL67) MOL67 > (MOL67) FC[2]:C(:CH:CH:C(:CH:@2)CH2OC[15]:CH:C[18]:C(:CH:CH:@15)C(=C[RA](C(O@18)=O)-[CB]CH3)CH3)F > (MOL67) 6.9100 > (MOL67) 6.9600 $$$$ MOL68 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 5.2251 4.4971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 0.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -3.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -3.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 -4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 4.4949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 4 23 1 0 0 0 0 M END > (MOL68) MOL68 > (MOL68) FC[2]:CH:C(:CH:C(:CH:@2)CH2OC[15]:CH:C[18]:C(:CH:CH:@15)C(=C[RA](C(O@18)=O)-[CB]CH3)CH3)F > (MOL68) 6.1700 > (MOL68) 6.7000 $$$$ MOL69 -MTS- 01071423202D 0 0.00000 0.00000 0 23 25 0 0 0 0 0 0 0 0999 V2000 10.0517 1.8954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 -0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 0.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 -0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -1.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -2.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 2.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 18 20 2 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 3 23 1 0 0 0 0 M END > (MOL69) MOL69 > (MOL69) FC[2]:C(:CH:C(:CH:CH:@2)CH2O[RA]-[CB]C[15]:CH:C[18]:C(:CH:CH:@15)C(=C(C(O@18)=O)CH3)CH3)OH > (MOL69) 6.9400 > (MOL69) 6.8100 $$$$ MOL70 -MTS- 01071423202D 0 0.00000 0.00000 0 27 29 0 0 0 0 0 0 0 0999 V2000 5.2251 4.2960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 5.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 3.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 4.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 3.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 0.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -2.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -1.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -3.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -3.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -3.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 -4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -3.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 4.2939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 5.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 18 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 M END > (MOL70) MOL70 > (MOL70) N(=O)(=O)C[4]:CH:C(:CH:C(:CH:@4)CH2OC[17]:CH:C[20]:C(:CH:CH:@17)C(=C[RA](C(O@20)=O)-[CB]CH3)CH3)N(=O)=O > (MOL70) 6.7400 > (MOL70) 7.1000 $$$$ MOL71 -MTS- 01071423202D 0 0.00000 0.00000 0 26 28 0 0 0 0 0 0 0 0999 V2000 10.0517 2.0447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 1.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 2.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 1.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 0.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1862 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0517 0.0430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 -0.9561 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 0.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5894 2.0426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 3.0439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 18 24 1 0 0 0 0 4 25 1 0 0 0 0 3 26 1 0 0 0 0 M END > (MOL71) MOL71 > (MOL71) FC[2]:C(:C(:C(:C(:C:@2F)F)CH2OC[14]:CH:C[17]:C(:CH:CH:@14)C(=C(C[RA](-[CB]O@17)=O)CH3)CH3)F)F > (MOL71) 6.1600 > (MOL71) 7.2100 $$$$