@MOLECULE 50393342 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0050 3.1218 2.3470 Cl 1 noname -0.0630 2 C1 1.8739 2.5015 1.2599 C.2 1 noname 0.0640 3 C2 2.2912 1.6960 0.2068 C.2 1 noname 0.0561 4 C3 0.5245 2.7959 1.4174 C.2 1 noname 0.0024 5 S1 3.9706 1.3296 0.0108 S 1 noname -0.0863 6 C4 1.3592 1.1849 -0.6890 C.2 1 noname 0.0476 7 C5 -0.4074 2.2848 0.5216 C.2 1 noname 0.0055 8 O1 4.3209 0.0031 0.8144 O.2 1 noname -0.1935 9 O2 4.2896 1.1146 -1.5319 O.2 1 noname -0.1935 10 N1 4.8941 2.6026 0.6015 N.3 1 noname 0.0948 11 C6 0.0099 1.4793 -0.5315 C.2 1 noname -0.0039 12 C7 6.1935 2.3401 0.4060 C.2 1 noname 0.0391 13 C8 -0.9221 0.9682 -1.4272 C.2 1 noname 0.0208 14 C9 7.1567 3.2548 0.8156 C.2 1 noname 0.0755 15 C10 6.5783 1.1531 -0.2064 C.2 1 noname -0.0357 16 N2 -2.2228 1.2520 -1.2755 N.2 1 noname -0.1995 17 C11 -0.5047 0.1627 -2.4804 C.2 1 noname 0.0406 18 F1 6.7965 4.3659 1.3888 F 1 noname -0.1471 19 C12 8.5045 2.9826 0.6128 C.2 1 noname 0.0687 20 C13 7.9262 0.8808 -0.4092 C.2 1 noname -0.0478 21 C14 -3.1213 0.7593 -2.1390 C.2 1 noname 0.0598 22 N3 -1.4032 -0.3300 -3.3439 N.2 1 noname -0.2369 23 F2 9.4060 3.8387 0.9962 F 1 noname -0.1508 24 C15 8.8893 1.7955 0.0004 C.2 1 noname -0.0093 25 C16 -2.7039 -0.0462 -3.1921 C.2 1 noname 0.0833 26 C17 -4.4706 1.0537 -1.9815 C.2 1 noname 0.0482 27 N4 -3.6024 -0.5389 -4.0556 N.3 1 noname -0.1014 28 O3 -4.9362 1.2603 -0.8400 O.2 1 noname -0.2826 29 N5 -5.2723 1.1160 -3.0534 N.3 1 noname -0.0683 30 C18 -6.6410 1.4146 -2.8937 C.3 1 noname -0.0085 31 H1 0.1973 3.4275 2.2432 H 1 noname 0.0638 32 H2 1.6865 0.5533 -1.5148 H 1 noname 0.0647 33 H3 -1.4655 2.5156 0.6451 H 1 noname 0.0630 34 H4 4.6791 3.4810 1.0513 H 1 noname 0.1507 35 H5 5.8230 0.4358 -0.5277 H 1 noname 0.0640 36 H6 0.5455 -0.0869 -2.6318 H 1 noname 0.0863 37 H7 8.2279 -0.0500 -0.8895 H 1 noname 0.0624 38 H8 9.9463 1.5820 -0.1587 H 1 noname 0.0654 39 H9 -4.3616 0.0424 -4.3810 H 1 noname 0.1258 40 H10 -3.5204 -1.4915 -4.3810 H 1 noname 0.1258 41 H11 -4.8562 0.9426 -3.9573 H 1 noname 0.1310 42 H12 -6.8800 1.4667 -1.8315 H 1 noname 0.0396 43 H13 -6.8609 2.3735 -3.3631 H 1 noname 0.0396 44 H14 -7.2403 0.6344 -3.3631 H 1 noname 0.0396 @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 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 11 1 12 10 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 22 2 23 19 23 1 24 19 24 2 25 20 24 1 26 21 25 2 27 21 26 1 28 22 25 1 29 25 27 1 30 26 28 2 31 26 29 1 32 29 30 1 33 4 31 1 34 6 32 1 35 7 33 1 36 10 34 1 37 15 35 1 38 17 36 1 39 20 37 1 40 24 38 1 41 27 39 1 42 27 40 1 43 29 41 1 44 30 42 1 45 30 43 1 46 30 44 1 @SUBSTRUCTURE 1 noname 1