@MOLECULE 15920 37 38 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0193 -1.2238 -2.0349 Cl 1 noname -0.0281 2 C1 0.4288 -0.3283 -0.6651 C.2 1 noname 0.0880 3 N1 1.6933 0.2391 -0.5467 N.2 1 noname -0.2164 4 C2 -0.5218 -0.1424 0.3912 C.2 1 noname 0.0469 5 C3 2.1009 0.9887 0.5515 C.2 1 noname 0.0531 6 C4 -1.7054 -0.6547 0.3152 C.1 1 noname 0.0831 7 C5 -0.1238 0.6300 1.5390 C.2 1 noname 0.0418 8 C6 3.3828 1.5240 0.5972 C.2 1 noname 0.0426 9 C7 1.1871 1.2053 1.6379 C.2 1 noname 0.0094 10 N2 -2.7571 -1.1100 0.2477 N.1 1 noname -0.1787 11 N3 -0.9974 0.8159 2.5380 N.3 1 noname -0.1396 12 O1 3.9525 1.6888 1.6975 O.2 1 noname -0.2849 13 N4 4.0080 1.8635 -0.5384 N.3 1 noname -0.0653 14 C8 5.3084 2.4065 -0.4921 C.3 1 noname 0.0282 15 C9 5.7659 2.6905 -1.8492 C.2 1 noname -0.0140 16 C10 7.0278 3.2347 -2.0576 C.2 1 noname -0.0288 17 C11 4.9394 2.4167 -2.9327 C.2 1 noname -0.0288 18 C12 7.4633 3.5051 -3.3496 C.2 1 noname 0.0143 19 C13 5.3749 2.6871 -4.2248 C.2 1 noname 0.0143 20 C14 6.6369 3.2313 -4.4332 C.2 1 noname 0.0134 21 S1 7.1790 3.5678 -6.0413 S 1 noname -0.0324 22 O2 6.3137 2.7291 -7.0786 O.2 1 noname -0.1968 23 O3 7.0108 5.1197 -6.3434 O.2 1 noname -0.1968 24 C15 8.9128 3.1104 -6.1980 C.3 1 noname 0.0505 25 H1 1.4795 1.7887 2.5109 H 1 noname 0.0664 26 H2 -0.6682 0.8860 3.4903 H 1 noname 0.1243 27 H3 -1.9850 0.8860 2.3386 H 1 noname 0.1243 28 H4 3.5125 1.7140 -1.4057 H 1 noname 0.1317 29 H5 5.2207 3.3604 0.0282 H 1 noname 0.0483 30 H6 5.9504 1.6231 -0.0894 H 1 noname 0.0483 31 H7 7.6759 3.4494 -1.2079 H 1 noname 0.0626 32 H8 3.9498 1.9900 -2.7693 H 1 noname 0.0626 33 H9 8.4529 3.9318 -3.5131 H 1 noname 0.0638 34 H10 4.7269 2.4724 -5.0745 H 1 noname 0.0638 35 H11 9.3493 2.9953 -5.2059 H 1 noname 0.0430 36 H12 8.9925 2.1690 -6.7415 H 1 noname 0.0430 37 H13 9.4465 3.8900 -6.7415 H 1 noname 0.0430 @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 1 8 5 9 2 9 6 10 3 10 7 11 1 11 7 9 1 12 8 12 2 13 8 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 2 25 21 24 1 26 9 25 1 27 11 26 1 28 11 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 16 31 1 33 17 32 1 34 18 33 1 35 19 34 1 36 24 35 1 37 24 36 1 38 24 37 1 @SUBSTRUCTURE 1 noname 1