@MOLECULE DB07278 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9355 2.4733 -4.7379 Cl 1 noname -0.0539 2 C1 0.6733 2.4560 -4.2305 C.2 1 noname 0.0523 3 S1 1.3324 2.8212 -2.6357 S.3 1 noname -0.1902 4 C2 1.8220 2.1484 -4.9688 C.2 1 noname 0.0043 5 C3 3.0494 2.5638 -2.9585 C.2 1 noname 0.0305 6 C4 3.0754 2.2050 -4.3125 C.2 1 noname -0.0092 7 C5 4.1271 2.6940 -2.1228 C.2 1 noname 0.0362 8 C6 4.0039 2.8818 -0.8027 C.2 1 noname 0.1026 9 S2 5.3536 3.1228 0.2796 S 1 noname -0.1033 10 O1 4.8076 3.5557 1.7113 O.2 1 noname -0.1994 11 O2 6.3123 4.2619 -0.2910 O.2 1 noname -0.1994 12 N1 6.2956 1.6295 0.4274 N.3 1 noname 0.0053 13 C7 7.2611 1.6325 1.5485 C.3 1 noname 0.0996 14 C8 8.4954 0.7894 1.2096 C.2 1 noname 0.0545 15 C9 6.7475 0.8333 2.7503 C.3 1 noname -0.0146 16 O3 9.6113 1.2036 0.8278 O.2 1 noname -0.2881 17 N2 8.0904 -0.6179 1.4288 N.3 1 noname -0.0559 18 C10 6.9097 -0.6318 2.3152 C.3 1 noname 0.0087 19 C11 8.3784 -1.6704 0.3961 C.3 1 noname 0.0880 20 C12 7.4660 -1.7899 -0.8389 C.2 1 noname 0.0520 21 C13 8.5221 -3.1047 0.9293 C.3 1 noname -0.0406 22 O4 6.9956 -2.8952 -1.1845 O.2 1 noname -0.2889 23 N3 7.1623 -0.5675 -1.6017 N.3 1 noname -0.0612 24 C14 6.3227 -1.0266 -2.7464 C.3 1 noname 0.0294 25 C15 8.3377 0.3269 -1.8930 C.3 1 noname 0.0294 26 C16 6.8355 -0.5315 -4.1421 C.3 1 noname 0.0600 27 C17 7.9468 1.3960 -2.9285 C.3 1 noname 0.0600 28 O5 7.4521 0.8010 -4.1729 O.3 1 noname -0.3786 29 H1 1.7430 1.8737 -6.0207 H 1 noname 0.0647 30 H2 4.0124 1.9837 -4.8234 H 1 noname 0.0638 31 H3 5.1370 2.6455 -2.5302 H 1 noname 0.0647 32 H4 2.9285 2.8430 -0.6291 H 1 noname 0.0797 33 H5 6.2822 0.7829 -0.1233 H 1 noname 0.1451 34 H6 7.4198 2.6978 1.7157 H 1 noname 0.0576 35 H7 7.4236 1.0133 3.5861 H 1 noname 0.0301 36 H8 5.6821 1.0369 2.8575 H 1 noname 0.0301 37 H9 7.1698 -1.2259 3.1913 H 1 noname 0.0436 38 H10 6.0501 -0.9084 1.7047 H 1 noname 0.0436 39 H11 9.3260 -1.2210 0.0991 H 1 noname 0.0566 40 H12 8.5205 -3.0890 2.0192 H 1 noname 0.0251 41 H13 7.6883 -3.7099 0.5735 H 1 noname 0.0251 42 H14 9.4594 -3.5324 0.5735 H 1 noname 0.0251 43 H15 6.4148 -2.1127 -2.7441 H 1 noname 0.0459 44 H16 5.3501 -0.5618 -2.5852 H 1 noname 0.0459 45 H17 8.5606 0.8500 -0.9630 H 1 noname 0.0459 46 H18 9.0943 -0.3055 -2.3574 H 1 noname 0.0459 47 H19 7.6440 -1.2023 -4.4328 H 1 noname 0.0580 48 H20 5.9565 -0.4295 -4.7786 H 1 noname 0.0580 49 H21 7.1014 1.9474 -2.5169 H 1 noname 0.0580 50 H22 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 8 9 1 10 9 10 2 11 9 11 2 12 9 12 1 13 13 12 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 19 17 1 20 17 18 1 21 19 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 23 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 26 28 1 30 27 28 1 31 4 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 12 33 1 36 13 34 1 37 15 35 1 38 15 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 @SUBSTRUCTURE 1 noname 1