@MOLECULE 91617717 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.9913 2.9381 3.2657 Cl 1 noname -0.0720 2 O1 2.9600 2.7643 1.0258 O.3 1 noname -0.2820 3 N1 -1.2245 -0.8522 0.7042 N.3 1 noname -0.0213 4 N2 1.1402 -4.7827 1.8205 N.3 1 noname -0.3196 5 C1 0.9565 -0.7990 -1.4571 C.3 1 noname 0.0138 6 C2 -0.2169 0.0869 0.7230 C.2 1 noname -0.0367 7 C3 -0.1157 -1.8490 -1.7982 C.3 1 noname 0.0121 8 C4 -2.0837 -1.0137 -0.3552 C.2 1 noname -0.0348 9 C5 -1.2605 -1.8435 1.7637 C.3 1 noname 0.0093 10 C6 0.8262 0.0854 -0.2542 C.2 1 noname -0.0420 11 C7 -1.5538 -1.4758 -1.5934 C.2 1 noname -0.0556 12 C8 -0.1544 -2.8551 1.4296 C.3 1 noname -0.0270 13 C9 -0.1191 0.9512 1.8480 C.2 1 noname -0.0183 14 C10 1.9078 0.9727 -0.0846 C.2 1 noname -0.0273 15 C11 -3.4944 -0.9376 -0.1661 C.2 1 noname -0.0607 16 C12 -2.4530 -1.7519 -2.6406 C.2 1 noname -0.0660 17 C13 0.0821 -3.9752 2.4198 C.3 1 noname -0.0039 18 C14 1.9534 1.8693 0.9863 C.2 1 noname 0.0027 19 C15 0.9517 1.8514 1.9671 C.2 1 noname 0.0029 20 C16 -4.3619 -1.2747 -1.2212 C.2 1 noname -0.0704 21 C17 -3.8377 -1.6579 -2.4635 C.2 1 noname -0.0858 22 C18 1.2113 -5.8992 2.7429 C.3 1 noname -0.0164 23 H1 1.0308 -0.1436 -2.3327 H 1 noname 0.0320 24 H2 1.9071 -1.3582 -1.3773 H 1 noname 0.0320 25 H3 0.0539 -2.2448 -2.8020 H 1 noname 0.0320 26 H4 0.1556 -2.7113 -1.2402 H 1 noname 0.0320 27 H5 -2.2113 -2.3907 1.7756 H 1 noname 0.0439 28 H6 -1.1061 -1.4095 2.7652 H 1 noname 0.0439 29 H7 -0.4403 -3.3373 0.5156 H 1 noname 0.0293 30 H8 0.7962 -2.3432 1.2800 H 1 noname 0.0293 31 H9 -0.8128 0.9071 2.6061 H 1 noname 0.0656 32 H10 2.6571 0.9807 -0.7768 H 1 noname 0.0654 33 H11 -3.9018 -0.6877 0.7438 H 1 noname 0.0639 34 H12 -2.0877 -2.0481 -3.5457 H 1 noname 0.0626 35 H13 -0.8235 -4.5745 2.5135 H 1 noname 0.0428 36 H14 0.3806 -3.6131 3.4036 H 1 noname 0.0428 37 H15 -5.3726 -1.2365 -1.0926 H 1 noname 0.0623 38 H16 -4.4514 -1.8633 -3.2485 H 1 noname 0.0622 39 H17 2.0203 -4.2638 1.8453 H 1 noname 0.1218 40 H18 1.9791 -6.5974 2.4097 H 1 noname 0.0391 41 H19 0.2472 -6.4069 2.7738 H 1 noname 0.0391 42 H20 1.4609 -5.5326 3.7386 H 1 noname 0.0391 43 H21 3.5403 2.6379 0.2463 H 1 noname 0.2182 @BOND 1 1 19 1 2 2 18 1 3 2 43 1 4 3 6 1 5 3 8 1 6 3 9 1 7 4 17 1 8 4 22 1 9 4 39 1 10 5 7 1 11 5 10 1 12 5 23 1 13 5 24 1 14 6 10 1 15 6 13 2 16 7 11 1 17 7 25 1 18 7 26 1 19 8 11 1 20 8 15 2 21 9 12 1 22 9 27 1 23 9 28 1 24 10 14 2 25 11 16 2 26 12 17 1 27 12 29 1 28 12 30 1 29 13 19 1 30 13 31 1 31 14 18 1 32 14 32 1 33 15 20 1 34 15 33 1 35 16 21 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 19 2 40 20 21 2 41 20 37 1 42 21 38 1 43 22 40 1 44 22 41 1 45 22 42 1 @SUBSTRUCTURE 1 noname 1