@MOLECULE 50401252 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.4246 -6.9669 -3.6246 Cl 1 noname -0.0430 2 C1 1.8605 -5.4509 -3.1225 C.2 1 noname 0.0267 3 N1 2.7774 -4.4515 -3.1526 N.2 1 noname -0.2252 4 C2 0.5164 -5.2564 -2.7083 C.2 1 noname 0.0380 5 C3 2.4687 -3.1918 -2.7793 C.2 1 noname -0.0089 6 N2 -0.2498 -6.3689 -2.7469 N.3 1 noname 0.0969 7 C4 0.1643 -3.9232 -2.3052 C.2 1 noname -0.0145 8 C5 1.1586 -2.8843 -2.3367 C.2 1 noname 0.0054 9 S1 -1.8303 -6.7884 -2.4250 S 1 noname -0.0402 10 N3 1.0953 -1.5743 -1.9631 N.3 1 noname 0.0159 11 O1 -1.9736 -8.3718 -2.4482 O.2 1 noname -0.1907 12 O2 -2.7824 -6.1539 -3.5291 O.2 1 noname -0.1907 13 C6 -2.2972 -6.1673 -0.8014 C.3 1 noname 0.0605 14 C7 0.3153 -0.5700 -1.4491 C.2 1 noname 0.0633 15 N4 1.2630 0.4228 -1.3353 N.2 1 noname -0.2455 16 C8 -1.0679 -0.3388 -1.0614 C.2 1 noname 0.0131 17 C9 1.0104 1.6912 -0.9214 C.2 1 noname 0.0174 18 C10 -2.2799 -1.1908 -0.9810 C.2 1 noname 0.0827 19 C11 -1.3059 1.0200 -0.6672 C.2 1 noname 0.0031 20 C12 -0.3200 2.0264 -0.6144 C.2 1 noname -0.0293 21 N5 -3.4532 -0.6106 -0.5395 N.2 1 noname -0.2172 22 N6 -2.4268 -2.5230 -1.2529 N.2 1 noname -0.2386 23 C13 -0.6995 3.4216 -0.3432 C.3 1 noname 0.0251 24 C14 -4.6491 -1.2237 -0.3563 C.2 1 noname 0.0964 25 C15 -3.6359 -3.1897 -1.0828 C.2 1 noname 0.0686 26 N7 -1.2112 4.1554 -1.5432 N.3 1 noname -0.2944 27 N8 -4.7361 -2.5359 -0.6325 N.2 1 noname -0.2274 28 N9 -5.7157 -0.5280 0.1054 N.3 1 noname -0.0771 29 C16 -3.8752 -4.6035 -1.3413 C.3 1 noname 0.0696 30 C17 -1.9840 5.3706 -1.0977 C.3 1 noname 0.0222 31 C18 -0.1633 4.3201 -2.6210 C.3 1 noname 0.0222 32 C19 -1.6459 6.7098 -1.8316 C.3 1 noname 0.0595 33 C20 0.5898 5.6724 -2.4964 C.3 1 noname 0.0595 34 O3 -0.3253 6.8045 -2.4571 O.3 1 noname -0.3786 35 H1 3.2576 -2.4417 -2.8338 H 1 noname 0.0857 36 H2 0.4791 -6.9891 -3.0696 H 1 noname 0.1503 37 H3 -0.8513 -3.7011 -1.9774 H 1 noname 0.0658 38 H4 2.0096 -1.1843 -2.1423 H 1 noname 0.1358 39 H5 -2.4894 -7.0065 -0.1328 H 1 noname 0.0440 40 H6 -1.4871 -5.5597 -0.3981 H 1 noname 0.0440 41 H7 -3.1977 -5.5597 -0.8900 H 1 noname 0.0440 42 H8 1.8322 2.4027 -0.8400 H 1 noname 0.0843 43 H9 -2.3177 1.3112 -0.3851 H 1 noname 0.0635 44 H10 -1.5335 3.3658 0.3564 H 1 noname 0.0481 45 H11 0.2234 3.9230 -0.0520 H 1 noname 0.0481 46 H12 -5.6355 0.4640 0.2775 H 1 noname 0.1273 47 H13 -6.5912 -1.0012 0.2775 H 1 noname 0.1273 48 H14 -3.9653 -5.1358 -0.3943 H 1 noname 0.0312 49 H15 -4.7971 -4.7177 -1.9114 H 1 noname 0.0312 50 H16 -3.0421 -5.0148 -1.9114 H 1 noname 0.0312 51 H17 -3.0205 5.1433 -1.3470 H 1 noname 0.0454 52 H18 -1.6927 5.5149 -0.0573 H 1 noname 0.0454 53 H19 0.5708 3.5344 -2.4428 H 1 noname 0.0454 54 H20 -0.7103 4.3513 -3.5633 H 1 noname 0.0454 55 H21 -2.3375 6.7866 -2.6706 H 1 noname 0.0579 56 H22 -1.6282 7.4864 -1.0670 H 1 noname 0.0579 57 H23 1.0898 5.6790 -1.5278 H 1 noname 0.0579 58 H24 1.1691 5.8083 -3.4097 H 1 noname 0.0579 @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 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 1 28 24 27 2 29 24 28 1 30 25 29 1 31 25 27 1 32 26 30 1 33 26 31 1 34 30 32 1 35 31 33 1 36 32 34 1 37 33 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 10 38 1 42 13 39 1 43 13 40 1 44 13 41 1 45 17 42 1 46 19 43 1 47 23 44 1 48 23 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1