@MOLECULE 50343206 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.9251 0.7225 -4.3549 Cl 1 noname -0.0365 2 C1 -7.7168 1.4006 -3.0285 C.2 1 noname 0.0514 3 N1 -8.2921 2.6382 -3.1636 N.2 1 noname -0.2212 4 C2 -7.7637 0.6708 -1.8142 C.2 1 noname 0.0422 5 C3 -8.9536 3.2734 -2.1374 C.2 1 noname 0.0004 6 N2 -7.1964 -0.5342 -1.6675 N.3 1 noname 0.0936 7 C4 -8.4681 1.3305 -0.7595 C.2 1 noname -0.0067 8 C5 -9.0791 2.6280 -0.8586 C.2 1 noname -0.0061 9 S1 -5.6128 -0.3470 -1.1390 S 1 noname -0.0946 10 C6 -9.7606 3.2428 0.2512 C.2 1 noname -0.0241 11 O1 -5.6064 -0.0594 0.4248 O.2 1 noname -0.1950 12 O2 -4.9391 0.8726 -1.9049 O.2 1 noname -0.1950 13 C7 -4.7219 -1.7942 -1.4628 C.2 1 noname 0.0293 14 C8 -10.8830 4.1160 -0.0076 C.2 1 noname 0.0037 15 C9 -9.3420 3.0015 1.6123 C.2 1 noname -0.0269 16 C10 -5.0174 -2.9621 -0.7694 C.2 1 noname 0.0464 17 C11 -3.7106 -1.7891 -2.4164 C.2 1 noname 0.0157 18 C12 -11.4933 4.6866 1.1093 C.2 1 noname 0.0470 19 C13 -9.9861 3.5598 2.7450 C.2 1 noname -0.0038 20 C14 -4.3016 -4.1249 -1.0296 C.2 1 noname 0.0157 21 C15 -2.9948 -2.9519 -2.6766 C.2 1 noname -0.0264 22 S2 -12.8474 5.7913 1.3059 S.3 1 noname -0.1498 23 C16 -11.0796 4.4063 2.4417 C.2 1 noname 0.0369 24 C17 -3.2903 -4.1198 -1.9832 C.2 1 noname 0.0041 25 C18 -4.6120 -5.3516 -0.3013 C.3 1 noname 0.4161 26 C19 -12.8667 5.8210 3.0754 C.2 1 noname 0.1124 27 N3 -11.8225 5.0070 3.4167 N.2 1 noname -0.1908 28 F1 -5.5668 -6.0596 -0.9846 F 1 noname -0.1661 29 F2 -5.0834 -5.0353 0.9467 F 1 noname -0.1661 30 F3 -3.4774 -6.1118 -0.1820 F 1 noname -0.1661 31 N4 -13.7038 6.4826 3.8862 N.3 1 noname -0.0936 32 C20 -13.5656 6.3854 5.2155 C.2 1 noname 0.1372 33 O3 -14.3465 7.0026 5.9717 O.2 1 noname -0.2752 34 C21 -12.5030 5.5589 5.7805 C.3 1 noname 0.0099 35 H1 -9.3677 4.2626 -2.3324 H 1 noname 0.0846 36 H2 -7.7778 -1.3307 -1.8859 H 1 noname 0.1507 37 H3 -8.5450 0.8043 0.1920 H 1 noname 0.0647 38 H4 -11.2556 4.3360 -1.0081 H 1 noname 0.0644 39 H5 -8.4837 2.3555 1.7967 H 1 noname 0.0629 40 H6 -5.8105 -2.9661 -0.0217 H 1 noname 0.0645 41 H7 -3.4788 -0.8733 -2.9601 H 1 noname 0.0639 42 H8 -9.6662 3.3548 3.7666 H 1 noname 0.0646 43 H9 -2.2017 -2.9479 -3.4243 H 1 noname 0.0623 44 H10 -2.7290 -5.0316 -2.1872 H 1 noname 0.0628 45 H11 -14.4389 7.0544 3.4953 H 1 noname 0.1394 46 H12 -12.5525 5.5974 6.8687 H 1 noname 0.0324 47 H13 -12.6281 4.5286 5.4473 H 1 noname 0.0324 48 H14 -11.5352 5.9335 5.4473 H 1 noname 0.0324 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 24 1 28 22 26 1 29 23 27 1 30 25 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 27 2 35 31 32 1 36 32 33 2 37 32 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 21 43 1 47 24 44 1 48 31 45 1 49 34 46 1 50 34 47 1 51 34 48 1 @SUBSTRUCTURE 1 noname 1