@MOLECULE DB00929 65 65 1 SMALL USER_CHARGES @ATOM 1 O1 2.1264 -2.9277 0.9317 O.2 1 noname -0.2972 2 C1 1.6163 -1.8000 0.7573 C.2 1 noname 0.1371 3 C2 2.3098 -0.5261 0.2734 C.3 1 noname 0.0264 4 C3 0.1594 -1.3885 0.9806 C.3 1 noname 0.0331 5 C4 1.5809 0.5937 1.0126 C.3 1 noname 0.0129 6 C5 3.7779 -0.5499 0.7035 C.3 1 noname -0.0428 7 C6 0.1231 0.1456 0.9461 C.3 1 noname 0.0679 8 C7 1.7360 1.8197 0.2930 C.2 1 noname -0.0831 9 C8 4.4688 -1.7704 0.0920 C.3 1 noname -0.0526 10 O2 -0.5729 0.6284 2.0858 O.3 1 noname -0.3919 11 C9 2.3241 2.8618 0.8736 C.2 1 noname -0.0841 12 C10 5.9369 -1.7941 0.5221 C.3 1 noname -0.0532 13 C11 2.4792 4.0878 0.1540 C.3 1 noname -0.0062 14 C12 6.6278 -3.0146 -0.0894 C.3 1 noname -0.0528 15 C13 3.1806 5.1161 1.0437 C.3 1 noname 0.0655 16 C14 8.0959 -3.0384 0.3407 C.3 1 noname -0.0439 17 O3 3.3346 6.3335 0.3291 O.3 1 noname -0.3897 18 C15 2.3396 5.3637 2.2976 C.3 1 noname -0.0241 19 C16 4.5570 4.5852 1.4493 C.3 1 noname -0.0358 20 C17 8.7868 -4.2589 -0.2708 C.3 1 noname 0.0337 21 C18 0.9632 5.8946 1.8920 C.3 1 noname -0.0508 22 C19 10.1878 -4.2816 0.1396 C.2 1 noname 0.1390 23 C20 0.1223 6.1422 3.1459 C.3 1 noname -0.0560 24 O4 10.9387 -5.2013 -0.2512 O.2 1 noname -0.2545 25 O5 10.6722 -3.3092 0.9411 O.3 1 noname -0.2096 26 C21 -1.2541 6.6731 2.7403 C.3 1 noname -0.0654 27 C22 12.0347 -3.3313 1.3403 C.3 1 noname 0.0453 28 H1 2.2799 -0.4096 -0.8099 H 1 noname 0.0389 29 H2 -0.4138 -1.7475 0.1258 H 1 noname 0.0373 30 H3 -0.1142 -1.6985 1.9892 H 1 noname 0.0373 31 H4 1.9565 0.8176 2.0111 H 1 noname 0.0380 32 H5 4.2484 0.3304 0.2654 H 1 noname 0.0274 33 H6 3.7870 -0.6917 1.7842 H 1 noname 0.0274 34 H7 -0.4226 0.5582 0.0976 H 1 noname 0.0611 35 H8 1.3948 1.9646 -0.7320 H 1 noname 0.0576 36 H9 3.9983 -2.6506 0.5301 H 1 noname 0.0267 37 H10 4.4598 -1.6285 -0.9887 H 1 noname 0.0267 38 H11 -0.8902 -0.1140 2.6052 H 1 noname 0.2104 39 H12 2.6653 2.7169 1.8987 H 1 noname 0.0573 40 H13 6.4074 -0.9139 0.0840 H 1 noname 0.0266 41 H14 5.9460 -1.9360 1.6028 H 1 noname 0.0266 42 H15 3.1429 3.8566 -0.6791 H 1 noname 0.0339 43 H16 1.4674 4.4449 -0.0381 H 1 noname 0.0339 44 H17 6.1573 -3.8949 0.3487 H 1 noname 0.0267 45 H18 6.6188 -2.8728 -1.1701 H 1 noname 0.0267 46 H19 8.5664 -2.1581 -0.0974 H 1 noname 0.0272 47 H20 8.1050 -3.1802 1.4214 H 1 noname 0.0272 48 H21 3.4265 7.0597 0.9502 H 1 noname 0.2108 49 H22 2.1771 4.3921 2.7644 H 1 noname 0.0296 50 H23 2.8325 6.1604 2.8548 H 1 noname 0.0296 51 H24 4.6296 4.5571 2.5365 H 1 noname 0.0260 52 H25 4.6906 3.5797 1.0502 H 1 noname 0.0260 53 H26 5.3312 5.2404 1.0502 H 1 noname 0.0260 54 H27 8.3321 -5.1479 0.1661 H 1 noname 0.0372 55 H28 8.7935 -4.1258 -1.3526 H 1 noname 0.0372 56 H29 1.1258 6.8661 1.4253 H 1 noname 0.0267 57 H30 0.4703 5.0979 1.3348 H 1 noname 0.0267 58 H31 -0.0403 5.1707 3.6127 H 1 noname 0.0264 59 H32 0.6151 6.9389 3.7031 H 1 noname 0.0264 60 H33 -1.8352 6.8972 3.6349 H 1 noname 0.0230 61 H34 -1.1336 7.5805 2.1485 H 1 noname 0.0230 62 H35 -1.7742 5.9198 2.1485 H 1 noname 0.0230 63 H36 12.0945 -3.3322 2.4286 H 1 noname 0.0536 64 H37 12.5134 -4.2291 0.9493 H 1 noname 0.0536 65 H38 12.5422 -2.4494 0.9493 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 1 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 18 21 1 22 20 22 1 23 21 23 1 24 22 24 2 25 22 25 1 26 23 26 1 27 25 27 1 28 3 28 1 29 4 29 1 30 4 30 1 31 5 31 1 32 6 32 1 33 6 33 1 34 7 34 1 35 8 35 1 36 9 36 1 37 9 37 1 38 10 38 1 39 11 39 1 40 12 40 1 41 12 41 1 42 13 42 1 43 13 43 1 44 14 44 1 45 14 45 1 46 16 46 1 47 16 47 1 48 17 48 1 49 18 49 1 50 18 50 1 51 19 51 1 52 19 52 1 53 19 53 1 54 20 54 1 55 20 55 1 56 21 56 1 57 21 57 1 58 23 58 1 59 23 59 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 27 65 1 @SUBSTRUCTURE 1 noname 1