@MOLECULE DB06868 48 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9407 -0.8183 1.1727 Cl 1 noname -0.0842 2 C1 -0.3720 0.4702 0.2487 C.2 1 noname -0.0104 3 C2 1.0322 0.6543 0.2142 C.2 1 noname -0.0186 4 C3 -1.2553 1.3444 -0.4564 C.2 1 noname -0.0267 5 C4 1.5521 1.7565 -0.5390 C.2 1 noname -0.0381 6 C5 -0.7454 2.4357 -1.2286 C.2 1 noname -0.0489 7 C6 0.6634 2.6237 -1.2594 C.2 1 noname -0.0490 8 C7 3.0053 1.9293 -0.6218 C.3 1 noname 0.0279 9 N1 3.6135 2.6616 0.4522 N.3 1 noname -0.0715 10 C8 4.4320 3.7429 0.2768 C.2 1 noname 0.0474 11 O1 4.6587 4.2682 -0.8404 O.2 1 noname -0.2904 12 C9 5.1807 4.1024 1.4670 C.3 1 noname 0.0906 13 N2 6.6200 4.1540 1.4733 N.3 1 noname -0.0618 14 C10 4.7585 5.4527 2.0335 C.3 1 noname -0.0274 15 C11 7.6111 3.8043 0.5485 C.2 1 noname 0.0453 16 C12 6.9608 4.6842 2.7426 C.3 1 noname 0.0067 17 C13 5.8499 5.6954 3.0755 C.3 1 noname -0.0379 18 O2 8.8145 4.0026 0.8267 O.2 1 noname -0.2945 19 C14 7.4131 3.2106 -0.7895 C.3 1 noname 0.0217 20 C15 6.9540 1.7470 -0.7293 C.3 1 noname -0.0427 21 C16 6.7733 1.2103 -2.1506 C.3 1 noname -0.0466 22 C17 6.3157 -0.2485 -2.0905 C.3 1 noname -0.0627 23 C18 8.1035 1.2970 -2.9015 C.3 1 noname -0.0627 24 H1 1.6909 -0.0296 0.7495 H 1 noname 0.0641 25 H2 -2.3310 1.1767 -0.4047 H 1 noname 0.0638 26 H3 -1.4100 3.1035 -1.7768 H 1 noname 0.0623 27 H4 1.0695 3.4478 -1.8460 H 1 noname 0.0626 28 H5 3.4277 0.9268 -0.5530 H 1 noname 0.0483 29 H6 3.1819 2.5353 -1.5104 H 1 noname 0.0483 30 H7 3.4519 2.3933 1.4124 H 1 noname 0.1314 31 H8 4.9448 3.1867 2.0093 H 1 noname 0.0568 32 H9 4.8570 6.2021 1.2481 H 1 noname 0.0288 33 H10 3.8075 5.3274 2.5511 H 1 noname 0.0288 34 H11 6.9049 3.8539 3.4465 H 1 noname 0.0436 35 H12 7.8992 5.2222 2.6079 H 1 noname 0.0436 36 H13 6.2491 6.6956 2.9067 H 1 noname 0.0280 37 H14 5.4394 5.4298 4.0497 H 1 noname 0.0280 38 H15 6.5979 3.7777 -1.2389 H 1 noname 0.0361 39 H16 8.3991 3.2121 -1.2543 H 1 noname 0.0361 40 H17 7.7689 1.1788 -0.2807 H 1 noname 0.0274 41 H18 5.9678 1.7444 -0.2652 H 1 noname 0.0274 42 H19 6.0228 1.8053 -2.6710 H 1 noname 0.0297 43 H20 6.2191 -0.5564 -1.0494 H 1 noname 0.0233 44 H21 5.3518 -0.3478 -2.5897 H 1 noname 0.0233 45 H22 7.0502 -0.8805 -2.5897 H 1 noname 0.0233 46 H23 8.9227 1.3504 -2.1845 H 1 noname 0.0233 47 H24 8.2256 0.4131 -3.5275 H 1 noname 0.0233 48 H25 8.1098 2.1893 -3.5275 H 1 noname 0.0233 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 8 9 1 10 9 10 1 11 10 11 2 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 17 1 21 19 20 1 22 20 21 1 23 21 22 1 24 21 23 1 25 3 24 1 26 4 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 12 31 1 33 14 32 1 34 14 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 @SUBSTRUCTURE 1 noname 1