@MOLECULE DB07277 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.3438 -0.6262 1.2468 Cl 1 noname -0.0532 2 C1 -0.4373 0.7927 1.1433 C.2 1 noname 0.0548 3 S1 1.2401 1.0676 1.6070 S.3 1 noname -0.1929 4 C2 -0.8286 2.0543 0.6657 C.2 1 noname 0.0034 5 C3 1.3788 2.7666 1.1644 C.2 1 noname 0.0220 6 C4 0.1163 3.1040 0.6719 C.2 1 noname -0.0132 7 C5 2.5429 3.6338 1.2723 C.3 1 noname -0.0007 8 C6 3.6261 3.0699 0.3576 C.3 1 noname 0.0762 9 S2 5.1039 4.1422 0.4497 S 1 noname -0.0616 10 O1 4.8009 5.6176 -0.1013 O.2 1 noname -0.1930 11 O2 6.2562 3.4917 -0.4695 O.2 1 noname -0.1930 12 N1 5.6766 4.2345 2.1265 N.3 1 noname 0.0089 13 C7 6.7912 5.1894 2.1370 C.3 1 noname 0.0992 14 C8 8.0761 4.7245 1.4493 C.2 1 noname 0.0545 15 C9 7.3495 5.6790 3.4639 C.3 1 noname -0.0146 16 O3 8.3837 3.6230 0.9448 O.2 1 noname -0.2881 17 N2 8.8267 5.9611 1.5655 N.3 1 noname -0.0559 18 C10 8.5356 6.4760 2.9281 C.3 1 noname 0.0087 19 C11 9.1345 6.7865 0.3466 C.3 1 noname 0.0880 20 C12 10.3327 7.7171 0.5811 C.2 1 noname 0.0520 21 C13 8.0326 7.5548 -0.3993 C.3 1 noname -0.0406 22 O4 10.1897 8.9579 0.6312 O.2 1 noname -0.2889 23 N3 11.6597 7.0925 0.7452 N.3 1 noname -0.0612 24 C14 12.4318 7.8837 1.7061 C.3 1 noname 0.0294 25 C15 11.9583 5.6322 0.5494 C.3 1 noname 0.0294 26 C16 12.7211 7.0981 3.0259 C.3 1 noname 0.0600 27 C17 12.6875 4.9886 1.7884 C.3 1 noname 0.0600 28 O5 12.3746 5.6843 3.0097 O.3 1 noname -0.3786 29 H1 -1.8423 2.2149 0.2986 H 1 noname 0.0647 30 H2 -0.1140 4.1095 0.3195 H 1 noname 0.0634 31 H3 2.2412 4.6038 0.8769 H 1 noname 0.0337 32 H4 2.8946 3.5498 2.3005 H 1 noname 0.0337 33 H5 3.8491 2.0955 0.7922 H 1 noname 0.0481 34 H6 3.1838 3.1350 -0.6365 H 1 noname 0.0481 35 H7 5.3964 3.7884 2.9882 H 1 noname 0.1448 36 H8 6.1977 5.9469 1.6250 H 1 noname 0.0576 37 H9 6.6347 6.3651 3.9183 H 1 noname 0.0301 38 H10 7.7203 4.8246 4.0300 H 1 noname 0.0301 39 H11 8.2149 7.5113 2.8127 H 1 noname 0.0436 40 H12 9.4012 6.2392 3.5468 H 1 noname 0.0436 41 H13 9.3361 5.9541 -0.3276 H 1 noname 0.0566 42 H14 7.3627 8.0218 0.3228 H 1 noname 0.0251 43 H15 8.4856 8.3238 -1.0249 H 1 noname 0.0251 44 H16 7.4676 6.8637 -1.0249 H 1 noname 0.0251 45 H17 13.3898 8.0625 1.2177 H 1 noname 0.0459 46 H18 11.7858 8.7232 1.9627 H 1 noname 0.0459 47 H19 10.9843 5.1497 0.4683 H 1 noname 0.0459 48 H20 12.6572 5.5929 -0.2861 H 1 noname 0.0459 49 H21 13.8022 7.1025 3.1650 H 1 noname 0.0580 50 H22 12.0712 7.5196 3.7927 H 1 noname 0.0580 51 H23 12.2841 3.9861 1.9311 H 1 noname 0.0580 52 H24 13.7601 5.1309 1.6571 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 1 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 7 32 1 35 8 33 1 36 8 34 1 37 12 35 1 38 13 36 1 39 15 37 1 40 15 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 @SUBSTRUCTURE 1 noname 1