@MOLECULE DB07211 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9355 2.4733 -4.7379 Cl 1 noname -0.0537 2 C1 0.6733 2.4560 -4.2305 C.2 1 noname 0.0535 3 S1 1.3324 2.8212 -2.6357 S.3 1 noname -0.1883 4 C2 1.8220 2.1484 -4.9688 C.2 1 noname 0.0048 5 C3 3.0494 2.5638 -2.9585 C.2 1 noname 0.0320 6 C4 3.0754 2.2050 -4.3125 C.2 1 noname -0.0076 7 C5 4.1271 2.6940 -2.1228 C.2 1 noname 0.0415 8 C6 4.0039 2.8818 -0.8027 C.2 1 noname 0.1064 9 C7 5.4404 2.6264 -2.6845 C.3 1 noname -0.0374 10 S2 5.3536 3.1228 0.2796 S 1 noname -0.1021 11 O1 4.8076 3.5557 1.7113 O.2 1 noname -0.1992 12 O2 6.3123 4.2619 -0.2910 O.2 1 noname -0.1992 13 N1 6.2956 1.6295 0.4274 N.3 1 noname 0.0055 14 C8 7.2611 1.6325 1.5485 C.3 1 noname 0.0996 15 C9 8.4954 0.7894 1.2096 C.2 1 noname 0.0545 16 C10 6.7475 0.8333 2.7503 C.3 1 noname -0.0146 17 O3 9.6113 1.2036 0.8278 O.2 1 noname -0.2881 18 N2 8.0904 -0.6179 1.4288 N.3 1 noname -0.0559 19 C11 6.9097 -0.6318 2.3152 C.3 1 noname 0.0087 20 C12 8.3784 -1.6704 0.3961 C.3 1 noname 0.0880 21 C13 7.4660 -1.7899 -0.8389 C.2 1 noname 0.0520 22 C14 8.5221 -3.1047 0.9293 C.3 1 noname -0.0406 23 O4 6.9956 -2.8952 -1.1845 O.2 1 noname -0.2889 24 N3 7.1623 -0.5675 -1.6017 N.3 1 noname -0.0612 25 C15 6.3227 -1.0266 -2.7464 C.3 1 noname 0.0294 26 C16 8.3377 0.3269 -1.8930 C.3 1 noname 0.0294 27 C17 6.8355 -0.5315 -4.1421 C.3 1 noname 0.0600 28 C18 7.9468 1.3960 -2.9285 C.3 1 noname 0.0600 29 O5 7.4521 0.8010 -4.1729 O.3 1 noname -0.3786 30 H1 1.7430 1.8737 -6.0207 H 1 noname 0.0647 31 H2 4.0124 1.9837 -4.8234 H 1 noname 0.0638 32 H3 2.9285 2.8430 -0.6291 H 1 noname 0.0800 33 H4 6.1773 2.5885 -1.8822 H 1 noname 0.0280 34 H5 5.5268 1.7308 -3.2998 H 1 noname 0.0280 35 H6 5.6183 3.5084 -3.2998 H 1 noname 0.0280 36 H7 6.2822 0.7829 -0.1233 H 1 noname 0.1451 37 H8 7.4198 2.6978 1.7157 H 1 noname 0.0576 38 H9 7.4236 1.0133 3.5861 H 1 noname 0.0301 39 H10 5.6821 1.0369 2.8575 H 1 noname 0.0301 40 H11 7.1698 -1.2259 3.1913 H 1 noname 0.0436 41 H12 6.0501 -0.9084 1.7047 H 1 noname 0.0436 42 H13 9.3260 -1.2210 0.0991 H 1 noname 0.0566 43 H14 8.5205 -3.0890 2.0192 H 1 noname 0.0251 44 H15 7.6883 -3.7099 0.5735 H 1 noname 0.0251 45 H16 9.4594 -3.5324 0.5735 H 1 noname 0.0251 46 H17 6.4148 -2.1127 -2.7441 H 1 noname 0.0459 47 H18 5.3501 -0.5618 -2.5852 H 1 noname 0.0459 48 H19 8.5606 0.8500 -0.9630 H 1 noname 0.0459 49 H20 9.0943 -0.3055 -2.3574 H 1 noname 0.0459 50 H21 7.6440 -1.2023 -4.4328 H 1 noname 0.0580 51 H22 5.9565 -0.4295 -4.7786 H 1 noname 0.0580 52 H23 7.1014 1.9474 -2.5169 H 1 noname 0.0580 53 H24 8.8595 1.9240 -3.2047 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 7 8 2 9 7 9 1 10 8 10 1 11 10 11 2 12 10 12 2 13 10 13 1 14 14 13 1 15 14 15 1 16 14 16 1 17 15 17 2 18 15 18 1 19 16 19 1 20 20 18 1 21 18 19 1 22 20 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 24 25 1 27 24 26 1 28 25 27 1 29 26 28 1 30 27 29 1 31 28 29 1 32 4 30 1 33 6 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 9 35 1 38 13 36 1 39 14 37 1 40 16 38 1 41 16 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 @SUBSTRUCTURE 1 noname 1