@MOLECULE DB01561 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3170 -6.8048 -0.6451 O.2 1 noname -0.2993 2 C1 -1.1695 -5.7104 -0.0595 C.2 1 noname 0.1327 3 C2 -1.4451 -4.3776 -0.7765 C.3 1 noname 0.0094 4 C3 -0.7028 -5.6447 1.4137 C.3 1 noname 0.0066 5 C4 -0.5556 -3.1924 -0.2911 C.3 1 noname -0.0288 6 C5 0.3185 -4.5017 1.7536 C.3 1 noname -0.0404 7 C6 0.7666 -3.5579 0.5680 C.3 1 noname -0.0258 8 C7 -0.3783 -2.1092 -1.3972 C.3 1 noname -0.0492 9 C8 1.4216 -2.1778 1.0568 C.3 1 noname -0.0325 10 C9 1.8005 -4.4096 -0.2582 C.3 1 noname -0.0591 11 C10 0.3298 -0.8587 -0.7723 C.3 1 noname -0.0495 12 C11 1.6933 -1.3421 -0.2543 C.3 1 noname -0.0342 13 C12 2.5705 -2.1728 2.1488 C.3 1 noname -0.0487 14 C13 2.9483 -0.4219 -0.3049 C.3 1 noname -0.0255 15 C14 3.8252 -1.2618 1.8929 C.3 1 noname -0.0403 16 C15 4.1752 -1.0943 0.3790 C.3 1 noname 0.0293 17 C16 3.4198 0.0332 -1.6953 C.3 1 noname -0.0423 18 C17 5.1996 -0.0013 0.0191 C.2 1 noname 0.1370 19 C18 4.7528 -2.4636 -0.1432 C.3 1 noname -0.0524 20 C19 4.8420 0.5381 -1.3939 C.3 1 noname 0.0069 21 O2 6.1490 0.3830 0.7356 O.2 1 noname -0.2972 22 H1 -1.1768 -4.5472 -1.8192 H 1 noname 0.0349 23 H2 -2.4691 -4.1121 -0.5135 H 1 noname 0.0349 24 H3 -1.6017 -5.4181 1.9871 H 1 noname 0.0346 25 H4 -0.1683 -6.5791 1.5848 H 1 noname 0.0346 26 H5 -1.1820 -2.7125 0.4609 H 1 noname 0.0313 27 H6 -0.2081 -3.8526 2.4532 H 1 noname 0.0277 28 H7 1.2255 -5.0186 2.0669 H 1 noname 0.0277 29 H8 0.3041 -2.5246 -2.1388 H 1 noname 0.0270 30 H9 -1.3789 -1.7942 -1.6933 H 1 noname 0.0270 31 H10 0.7108 -1.6769 1.7142 H 1 noname 0.0311 32 H11 2.4555 -4.9493 0.4258 H 1 noname 0.0236 33 H12 1.2651 -5.1217 -0.8862 H 1 noname 0.0236 34 H13 2.3969 -3.7479 -0.8862 H 1 noname 0.0236 35 H14 0.5259 -0.1513 -1.5780 H 1 noname 0.0270 36 H15 -0.2509 -0.5482 0.0963 H 1 noname 0.0270 37 H16 2.1037 -1.9554 -1.0565 H 1 noname 0.0309 38 H17 2.1079 -1.7625 3.0464 H 1 noname 0.0270 39 H18 2.9623 -3.1900 2.1539 H 1 noname 0.0270 40 H19 2.5998 0.4728 0.2110 H 1 noname 0.0316 41 H20 3.5520 -0.2675 2.2462 H 1 noname 0.0277 42 H21 4.6721 -1.7846 2.3373 H 1 noname 0.0277 43 H22 3.4950 -0.8447 -2.3370 H 1 noname 0.0274 44 H23 2.8109 0.8831 -2.0035 H 1 noname 0.0274 45 H24 5.0184 -3.0934 0.7059 H 1 noname 0.0240 46 H25 3.9998 -2.9684 -0.7484 H 1 noname 0.0240 47 H26 5.6398 -2.2766 -0.7484 H 1 noname 0.0240 48 H27 5.5137 0.0631 -2.1089 H 1 noname 0.0346 49 H28 4.7940 1.6252 -1.3304 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 2 24 18 20 1 25 3 22 1 26 3 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 @SUBSTRUCTURE 1 noname 1