@MOLECULE 56599306 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7359 -1.1176 -2.8516 Cl 1 noname -0.0837 2 S1 3.0059 2.6902 -1.4625 S 1 noname -0.0878 3 O1 3.0809 -0.6797 4.2848 O.2 1 noname -0.2689 4 O2 3.8284 3.8468 -2.2091 O.2 1 noname -0.1938 5 O3 3.8666 1.3369 -1.5510 O.2 1 noname -0.1938 6 O4 -0.3556 -1.8502 2.1554 O.3 1 noname -0.2768 7 N1 2.7576 1.2211 3.4493 N.3 1 noname -0.1327 8 N2 5.2266 0.7580 1.6232 N.3 1 noname -0.3182 9 N3 1.4603 2.4877 -2.1598 N.3 1 noname 0.1124 10 N4 -0.2091 0.2945 -2.1410 N.3 1 noname 0.0207 11 N5 2.1074 1.9217 -4.3309 N.2 1 noname -0.2230 12 N6 0.3089 -0.1425 -4.3549 N.2 1 noname -0.2339 13 C1 4.6935 -0.3101 2.4856 C.3 1 noname 0.0848 14 C2 3.5608 0.1005 3.4289 C.2 1 noname 0.1391 15 C3 5.7539 -1.2864 3.1085 C.3 1 noname -0.0388 16 C4 4.0983 -1.0947 1.3446 C.3 1 noname -0.0388 17 C5 2.7572 3.0673 0.2378 C.2 1 noname 0.0271 18 C6 2.6444 2.2238 2.5260 C.2 1 noname 0.0036 19 C7 2.5203 2.0080 1.1345 C.2 1 noname 0.0370 20 C8 1.2896 1.7543 -3.2676 C.2 1 noname 0.0515 21 C9 2.8507 4.3868 0.7046 C.2 1 noname 0.0127 22 C10 2.7029 3.5595 2.9906 C.2 1 noname -0.0052 23 C11 0.3654 0.6910 -3.2820 C.2 1 noname 0.0599 24 C12 2.7843 4.6369 2.0840 C.2 1 noname -0.0284 25 C13 2.0891 1.0749 -5.3906 C.2 1 noname 0.0227 26 C14 1.1669 -0.0057 -5.3915 C.2 1 noname 0.0352 27 C15 0.4225 -0.5517 -1.2737 C.2 1 noname 0.0115 28 C16 3.0164 1.2209 -6.4250 C.2 1 noname -0.0112 29 C17 1.2313 -0.9758 -6.4094 C.2 1 noname -0.0105 30 C18 -0.2643 -0.7810 -0.0520 C.2 1 noname -0.0180 31 C19 3.0279 0.2870 -7.4798 C.2 1 noname -0.0482 32 C20 2.1494 -0.8151 -7.4585 C.2 1 noname -0.0472 33 C21 1.6687 -1.2234 -1.5158 C.2 1 noname -0.0249 34 C22 0.2476 -1.6697 0.9217 C.2 1 noname 0.0027 35 C23 2.1114 -2.1512 -0.5826 C.2 1 noname -0.0189 36 C24 1.3832 -2.4254 0.5942 C.2 1 noname -0.0421 37 C25 0.0038 -0.8690 3.1403 C.3 1 noname 0.0423 38 H1 5.2501 -2.2365 3.4632 H 1 noname 0.0254 39 H2 3.5225 -1.9041 1.7737 H 1 noname 0.0254 40 H3 3.4400 -0.4486 0.7637 H 1 noname 0.0254 41 H4 4.8881 -1.4606 0.6885 H 1 noname 0.0254 42 H5 6.2453 -0.7995 3.9509 H 1 noname 0.0254 43 H6 6.5053 -1.5275 2.3566 H 1 noname 0.0254 44 H7 2.1785 1.3431 4.2441 H 1 noname 0.1371 45 H8 2.3009 1.0792 0.7726 H 1 noname 0.0656 46 H9 5.9736 0.3810 1.0363 H 1 noname 0.1194 47 H10 4.4784 1.1223 1.0300 H 1 noname 0.1194 48 H11 0.8342 2.1956 -1.4790 H 1 noname 0.1523 49 H12 2.9720 5.1611 0.0487 H 1 noname 0.0639 50 H13 2.7072 3.7497 3.9949 H 1 noname 0.0639 51 H14 2.8116 5.5957 2.4278 H 1 noname 0.0623 52 H15 -0.5354 1.0692 -1.6570 H 1 noname 0.1358 53 H16 3.6982 1.9833 -6.4044 H 1 noname 0.0646 54 H17 0.6372 -1.8068 -6.3613 H 1 noname 0.0646 55 H18 -1.1448 -0.2945 0.1460 H 1 noname 0.0667 56 H19 3.6898 0.4017 -8.2461 H 1 noname 0.0623 57 H20 2.1936 -1.5137 -8.2031 H 1 noname 0.0623 58 H21 3.0228 -2.6280 -0.7027 H 1 noname 0.0639 59 H22 1.7653 -3.1535 1.2257 H 1 noname 0.0650 60 H23 -0.5132 -1.0861 4.0750 H 1 noname 0.0535 61 H24 -0.2834 0.1217 2.7878 H 1 noname 0.0535 62 H25 1.0808 -0.8977 3.3057 H 1 noname 0.0535 @BOND 1 1 33 1 2 2 4 2 3 2 5 2 4 2 9 1 5 2 17 1 6 3 14 2 7 6 34 1 8 6 37 1 9 7 14 1 10 7 18 1 11 7 44 1 12 8 13 1 13 8 46 1 14 8 47 1 15 9 20 1 16 9 48 1 17 10 23 1 18 10 27 1 19 10 52 1 20 11 20 2 21 11 25 1 22 12 23 2 23 12 26 1 24 13 14 1 25 13 15 1 26 13 16 1 27 15 38 1 28 15 42 1 29 15 43 1 30 16 39 1 31 16 40 1 32 16 41 1 33 17 19 1 34 17 21 2 35 18 19 2 36 18 22 1 37 19 45 1 38 20 23 1 39 21 24 1 40 21 49 1 41 22 24 2 42 22 50 1 43 24 51 1 44 25 26 1 45 25 28 2 46 26 29 2 47 27 30 1 48 27 33 2 49 28 31 1 50 28 53 1 51 29 32 1 52 29 54 1 53 30 34 2 54 30 55 1 55 31 32 2 56 31 56 1 57 32 57 1 58 33 35 1 59 34 36 1 60 35 36 2 61 35 58 1 62 36 59 1 63 37 60 1 64 37 61 1 65 37 62 1 @SUBSTRUCTURE 1 noname 1