@MOLECULE 222589 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9645 0.9248 -1.8902 Cl 1 noname -0.0310 2 C1 2.0010 1.1882 -0.5307 C.2 1 noname 0.0722 3 N1 1.7861 0.1767 0.3734 N.2 1 noname -0.2263 4 C2 1.4076 2.4508 -0.3113 C.2 1 noname 0.0397 5 C3 1.0344 0.2898 1.5243 C.2 1 noname 0.0708 6 S1 1.6118 3.7740 -1.4069 S.3 1 noname -0.0899 7 C4 0.6299 2.5566 0.8755 C.2 1 noname 0.0658 8 N2 0.4930 1.5122 1.7396 N.2 1 noname -0.2309 9 C5 0.7611 -0.7347 2.4799 C.2 1 noname -0.0181 10 C6 0.3056 3.7349 -2.6448 C.3 1 noname -0.0134 11 N3 -0.1318 3.6227 1.1924 N.3 1 noname -0.0856 12 C7 -0.1062 -0.5148 3.6250 C.2 1 noname -0.0123 13 C8 1.3736 -2.0154 2.2863 C.2 1 noname -0.0123 14 C9 0.3812 4.7230 1.9742 C.3 1 noname 0.0282 15 C10 -1.5449 3.4731 0.9740 C.3 1 noname 0.0282 16 C11 -0.3419 -1.5595 4.5616 C.2 1 noname -0.0219 17 C12 1.1452 -3.0687 3.2177 C.2 1 noname -0.0219 18 C13 -0.6248 5.2539 3.0775 C.3 1 noname 0.0599 19 C14 -2.3104 3.4844 2.3387 C.3 1 noname 0.0599 20 C15 0.2950 -2.8222 4.3402 C.2 1 noname -0.0038 21 O1 -1.7950 4.4068 3.3518 O.3 1 noname -0.3786 22 N4 0.0861 -3.8116 5.2194 N.3 1 noname -0.1235 23 C16 -0.1555 -3.5249 6.5059 C.2 1 noname 0.1202 24 O2 -0.1861 -2.3344 6.8858 O.2 1 noname -0.2544 25 N5 -0.3643 -4.5143 7.3851 N.3 1 noname -0.1233 26 C17 -0.6060 -4.2275 8.6716 C.2 1 noname -0.0057 27 C18 -0.8226 -5.2539 9.5836 C.2 1 noname -0.0199 28 C19 -0.6400 -2.9037 9.0940 C.2 1 noname -0.0199 29 C20 -1.0732 -4.9565 10.9180 C.2 1 noname -0.0103 30 C21 -0.8906 -2.6063 10.4285 C.2 1 noname -0.0103 31 C22 -1.1072 -3.6327 11.3405 C.2 1 noname -0.0112 32 C23 -1.3579 -3.3352 12.6750 C.2 1 noname 0.0067 33 O3 -1.3885 -2.1447 13.0549 O.2 1 noname -0.2978 34 N6 -1.5667 -4.3246 13.5542 N.3 1 noname -0.0883 35 H1 -0.6645 3.7059 -2.1486 H 1 noname 0.0347 36 H2 0.3686 4.6272 -3.2677 H 1 noname 0.0347 37 H3 0.4218 2.8480 -3.2677 H 1 noname 0.0347 38 H4 -0.5881 0.4499 3.7841 H 1 noname 0.0630 39 H5 2.0180 -2.1895 1.4246 H 1 noname 0.0630 40 H6 1.2425 4.2999 2.4911 H 1 noname 0.0459 41 H7 0.5210 5.5214 1.2454 H 1 noname 0.0459 42 H8 -1.8406 4.3598 0.4134 H 1 noname 0.0459 43 H9 -1.6601 2.4842 0.5303 H 1 noname 0.0459 44 H10 -0.9905 -1.3975 5.4225 H 1 noname 0.0639 45 H11 1.6114 -4.0435 3.0743 H 1 noname 0.0639 46 H12 -0.0816 5.2600 4.0225 H 1 noname 0.0580 47 H13 -1.0573 6.1770 2.6916 H 1 noname 0.0580 48 H14 -3.3149 3.8534 2.1317 H 1 noname 0.0580 49 H15 -2.1726 2.4990 2.7837 H 1 noname 0.0580 50 H16 0.1109 -4.7735 4.9125 H 1 noname 0.1385 51 H17 -0.3396 -5.4762 7.0781 H 1 noname 0.1385 52 H18 -0.7959 -6.2920 9.2523 H 1 noname 0.0639 53 H19 -0.4701 -2.0989 8.3789 H 1 noname 0.0639 54 H20 -1.2431 -5.7613 11.6332 H 1 noname 0.0631 55 H21 -0.9173 -1.5682 10.7598 H 1 noname 0.0631 56 H22 -2.5013 -4.5169 13.8855 H 1 noname 0.1274 57 H23 -0.7896 -4.8782 13.8855 H 1 noname 0.1274 @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 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 10 35 1 39 10 36 1 40 10 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 22 50 1 54 25 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1