@MOLECULE DB07056 48 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.4029 1.0278 -3.2421 Cl 1 noname -0.0823 2 C1 0.4776 0.4668 -1.9020 C.2 1 noname 0.0015 3 C2 1.6506 1.0654 -1.3105 C.2 1 noname 0.0464 4 C3 -0.0517 -0.7162 -1.3404 C.2 1 noname 0.0010 5 C4 2.3288 0.4304 -0.2001 C.2 1 noname 0.0180 6 C5 2.1001 2.3659 -1.8383 C.3 1 noname 0.0240 7 C6 0.5703 -1.3292 -0.2333 C.2 1 noname -0.0388 8 S1 3.7751 1.1204 0.6119 S 1 noname -0.0911 9 C7 1.7506 -0.7633 0.3222 C.2 1 noname 0.0140 10 O1 3.2810 2.1363 1.7553 O.2 1 noname -0.1940 11 O2 4.5774 2.0362 -0.4263 O.2 1 noname -0.1940 12 N1 5.0218 0.1085 1.2452 N.3 1 noname 0.1045 13 C8 6.1648 0.5813 1.8489 C.2 1 noname 0.0357 14 N2 7.0248 -0.3570 2.3530 N.2 1 noname -0.2366 15 C9 6.5277 1.9585 2.0632 C.2 1 noname -0.0129 16 C10 8.1313 -0.1003 3.1064 C.2 1 noname 0.0074 17 C11 7.7199 2.2921 2.7595 C.2 1 noname -0.0385 18 C12 8.5267 1.2515 3.3049 C.2 1 noname -0.0357 19 C13 8.8326 -1.2578 3.6647 C.3 1 noname 0.0640 20 C14 8.0491 -1.9734 4.7036 C.2 1 noname 0.0447 21 O3 8.6538 -1.8646 5.7868 O.2 1 noname -0.2934 22 N3 6.8467 -2.7026 4.5774 N.3 1 noname -0.0687 23 C15 6.2745 -3.2889 5.7658 C.3 1 noname 0.0029 24 C16 6.2344 -3.1005 3.3216 C.3 1 noname 0.0029 25 C17 5.2418 -2.3728 6.4478 C.3 1 noname -0.0519 26 C18 4.8292 -2.6778 2.8865 C.3 1 noname -0.0519 27 H1 -0.9508 -1.1613 -1.7663 H 1 noname 0.0638 28 H2 2.3312 3.0343 -1.0089 H 1 noname 0.0280 29 H3 2.9920 2.2218 -2.4482 H 1 noname 0.0280 30 H4 1.3097 2.8033 -2.4482 H 1 noname 0.0280 31 H5 0.1407 -2.2366 0.1912 H 1 noname 0.0623 32 H6 2.2243 -1.2573 1.1704 H 1 noname 0.0639 33 H7 5.0921 -0.8989 1.2652 H 1 noname 0.1522 34 H8 5.8899 2.7610 1.6926 H 1 noname 0.0656 35 H9 8.0126 3.3358 2.8741 H 1 noname 0.0624 36 H10 9.4319 1.4858 3.8651 H 1 noname 0.0641 37 H11 8.9519 -1.9574 2.8373 H 1 noname 0.0427 38 H12 9.7110 -0.8552 4.1689 H 1 noname 0.0427 39 H13 5.7403 -4.1707 5.4121 H 1 noname 0.0432 40 H14 7.1128 -3.3989 6.4537 H 1 noname 0.0432 41 H15 6.9017 -2.6527 2.5852 H 1 noname 0.0432 42 H16 6.1819 -4.1846 3.4215 H 1 noname 0.0432 43 H17 5.3387 -2.4587 7.5301 H 1 noname 0.0243 44 H18 5.4184 -1.3398 6.1481 H 1 noname 0.0243 45 H19 4.2373 -2.6714 6.1481 H 1 noname 0.0243 46 H20 4.2159 -2.4933 3.7684 H 1 noname 0.0243 47 H21 4.8919 -1.7673 2.2905 H 1 noname 0.0243 48 H22 4.3792 -3.4718 2.2905 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 7 9 1 10 8 10 2 11 8 11 2 12 8 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 18 1 21 19 20 1 22 20 21 2 23 20 22 1 24 22 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 4 27 1 29 6 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 9 32 1 34 12 33 1 35 15 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 23 39 1 41 23 40 1 42 24 41 1 43 24 42 1 44 25 43 1 45 25 44 1 46 25 45 1 47 26 46 1 48 26 47 1 49 26 48 1 @SUBSTRUCTURE 1 noname 1