@MOLECULE DB06155 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.6042 2.5071 2.6451 Cl 1 noname -0.0743 2 C1 -1.1614 1.6799 2.3622 C.2 1 noname 0.0100 3 C2 -1.1659 0.5060 1.5356 C.2 1 noname 0.0218 4 C3 0.0515 2.1547 2.9472 C.2 1 noname 0.0082 5 N1 -2.2982 0.0693 0.8920 N.3 1 noname 0.0107 6 C4 0.0514 -0.2693 1.3973 C.2 1 noname -0.0248 7 C5 1.2413 1.3818 2.7663 C.2 1 noname -0.0241 8 N2 -2.6531 -1.1658 1.0952 N.2 1 noname -0.2469 9 C6 -3.1962 0.6892 0.0493 C.2 1 noname -0.0539 10 C7 1.2653 0.1626 2.0178 C.2 1 noname -0.0211 11 Cl2 2.6758 1.9303 3.4644 Cl 1 noname -0.0883 12 C8 -3.7260 -1.4882 0.3843 C.2 1 noname 0.0693 13 C9 -3.3531 2.0800 -0.3682 C.2 1 noname -0.0279 14 C10 -4.0733 -0.3516 -0.3206 C.2 1 noname 0.0392 15 C11 -4.4115 -2.7965 0.3823 C.2 1 noname 0.0634 16 C12 -4.6046 2.5400 -0.9482 C.2 1 noname -0.0300 17 C13 -2.3284 3.0698 -0.1838 C.2 1 noname -0.0300 18 C14 -5.1640 -0.2459 -1.2854 C.3 1 noname 0.0263 19 O1 -5.5813 -2.9543 0.7936 O.2 1 noname -0.2764 20 N3 -3.5878 -3.9023 -0.1504 N.3 1 noname -0.0544 21 C15 -4.8400 3.9034 -1.3055 C.2 1 noname -0.0201 22 C16 -2.5192 4.4517 -0.5035 C.2 1 noname -0.0201 23 N4 -4.3256 -5.0811 -0.4046 N.3 1 noname -0.1976 24 C17 -3.7814 4.8415 -1.0624 C.2 1 noname -0.0095 25 C18 -3.5199 -6.2654 0.0469 C.3 1 noname 0.0136 26 C19 -4.9745 -5.1024 -1.7551 C.3 1 noname 0.0136 27 Cl3 -4.0311 6.4646 -1.4487 Cl 1 noname -0.0835 28 C20 -3.2378 -7.4263 -0.9572 C.3 1 noname -0.0389 29 C21 -4.1088 -5.7357 -2.8729 C.3 1 noname -0.0389 30 C22 -3.5275 -7.1214 -2.4596 C.3 1 noname -0.0507 31 H1 0.0687 3.0835 3.5174 H 1 noname 0.0654 32 H2 0.0541 -1.1921 0.8173 H 1 noname 0.0644 33 H3 2.1815 -0.4201 1.9229 H 1 noname 0.0638 34 H4 -5.4085 1.8254 -1.1244 H 1 noname 0.0630 35 H5 -1.3635 2.7585 0.2164 H 1 noname 0.0630 36 H6 -6.1113 -0.1540 -0.7541 H 1 noname 0.0281 37 H7 -5.0116 0.6335 -1.9111 H 1 noname 0.0281 38 H8 -5.1834 -1.1382 -1.9111 H 1 noname 0.0281 39 H9 -2.5945 -3.8559 -0.3276 H 1 noname 0.1511 40 H10 -5.7875 4.2148 -1.7452 H 1 noname 0.0638 41 H11 -1.7299 5.1824 -0.3274 H 1 noname 0.0638 42 H12 -2.5438 -5.8410 0.2818 H 1 noname 0.0445 43 H13 -4.1271 -6.7063 0.8375 H 1 noname 0.0445 44 H14 -5.8462 -5.7466 -1.6401 H 1 noname 0.0445 45 H15 -5.1032 -4.0539 -2.0238 H 1 noname 0.0445 46 H16 -2.1635 -7.6017 -0.9007 H 1 noname 0.0280 47 H17 -3.9345 -8.2190 -0.6845 H 1 noname 0.0280 48 H18 -4.7848 -5.9247 -3.7069 H 1 noname 0.0280 49 H19 -3.2537 -5.0727 -3.0040 H 1 noname 0.0280 50 H20 -2.5499 -7.1610 -2.9400 H 1 noname 0.0267 51 H21 -4.3015 -7.8361 -2.7393 H 1 noname 0.0267 @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 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 2 13 9 13 1 14 9 14 2 15 12 15 1 16 12 14 1 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 17 22 2 24 20 23 1 25 21 24 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 28 30 1 33 29 30 1 34 4 31 1 35 6 32 1 36 10 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1