@MOLECULE 58029842 66 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.4110 9.4668 3.0549 Cl 1 noname -0.0874 2 S1 -2.1849 3.8327 7.6227 S 1 noname -0.0419 3 O1 -1.7859 3.9281 4.0626 O.2 1 noname -0.2928 4 O2 -1.9692 3.8300 9.2273 O.2 1 noname -0.1909 5 O3 -2.8818 2.4372 7.2568 O.2 1 noname -0.1909 6 N1 -0.0751 5.0740 3.3008 N.3 1 noname -0.0602 7 N2 1.5387 -0.4009 8.4099 N.3 1 noname -0.0917 8 N3 2.1459 3.2931 6.7877 N.3 1 noname -0.0796 9 N4 2.1982 4.3196 5.9362 N.2 1 noname -0.2966 10 N5 2.8660 -2.4740 10.4733 N.3 1 noname -0.3264 11 N6 1.6674 0.9649 6.6110 N.2 1 noname -0.2423 12 N7 -3.0230 5.2174 7.1036 N.3 1 noname 0.0899 13 C1 1.3454 4.6222 3.4890 C.3 1 noname 0.0613 14 C2 2.2888 5.8109 3.1409 C.3 1 noname -0.0312 15 C3 1.9981 6.4027 1.7240 C.3 1 noname -0.0502 16 C4 0.4980 6.6127 1.4046 C.3 1 noname -0.0398 17 C5 -0.3777 5.4327 1.9119 C.3 1 noname 0.0068 18 C6 2.4975 -2.4340 9.0539 C.3 1 noname 0.0185 19 C7 2.7925 -1.0527 8.4695 C.3 1 noname 0.0198 20 C8 0.9792 -2.6274 8.8318 C.3 1 noname -0.0234 21 C9 0.3919 -1.2012 8.7262 C.3 1 noname 0.0061 22 C10 1.8093 3.7863 4.6718 C.2 1 noname 0.0438 23 C11 1.5596 0.8795 7.9623 C.2 1 noname 0.0543 24 C12 1.7040 2.3420 4.5946 C.2 1 noname 0.0505 25 C13 1.8769 2.1565 6.0013 C.2 1 noname 0.0196 26 C14 -1.1818 5.0237 4.1802 C.2 1 noname 0.0229 27 C15 1.6408 2.0177 8.8096 C.2 1 noname -0.0219 28 C16 1.9774 3.2442 8.1688 C.2 1 noname -0.0522 29 C17 -1.9906 6.0870 4.7912 C.2 1 noname 0.0105 30 C18 1.4348 1.9521 10.2936 C.3 1 noname 0.0144 31 C19 -2.8212 6.0637 6.0078 C.2 1 noname 0.0210 32 C20 -2.0887 7.2805 3.9971 C.2 1 noname 0.0169 33 C21 -3.7051 7.1433 6.2410 C.2 1 noname -0.0218 34 C22 -3.0659 8.2697 4.2107 C.2 1 noname -0.0133 35 C23 -3.8745 8.1856 5.3407 C.2 1 noname -0.0086 36 C24 -0.5676 3.9053 6.8468 C.3 1 noname 0.0605 37 H1 1.5345 3.9232 2.6699 H 1 noname 0.0539 38 H2 2.1569 6.5829 3.9022 H 1 noname 0.0287 39 H3 3.3338 5.4788 3.1553 H 1 noname 0.0287 40 H4 2.4107 5.7401 0.9625 H 1 noname 0.0268 41 H5 2.5096 7.3639 1.6407 H 1 noname 0.0268 42 H6 0.2079 7.5616 1.8555 H 1 noname 0.0280 43 H7 0.3509 6.7209 0.3259 H 1 noname 0.0280 44 H8 -1.4254 5.6867 1.7350 H 1 noname 0.0436 45 H9 -0.1932 4.5560 1.2836 H 1 noname 0.0436 46 H10 3.0915 -3.1916 8.5378 H 1 noname 0.0476 47 H11 3.1949 -1.1277 7.4584 H 1 noname 0.0451 48 H12 3.4840 -0.4751 9.0820 H 1 noname 0.0451 49 H13 0.5216 -3.2174 9.6336 H 1 noname 0.0296 50 H14 0.8280 -3.1684 7.8938 H 1 noname 0.0296 51 H15 -0.3769 -1.1622 7.9470 H 1 noname 0.0435 52 H16 -0.0606 -0.9051 9.6756 H 1 noname 0.0435 53 H17 1.4126 1.7018 3.8680 H 1 noname 0.0680 54 H18 2.6108 -3.3987 10.8232 H 1 noname 0.1187 55 H19 2.2760 -1.7963 10.9567 H 1 noname 0.1187 56 H20 1.9788 4.1081 8.7125 H 1 noname 0.0818 57 H21 0.5095 2.4625 10.5838 H 1 noname 0.0281 58 H22 1.3672 0.9309 10.6901 H 1 noname 0.0281 59 H23 2.2666 2.4377 10.8129 H 1 noname 0.0281 60 H24 -1.5065 7.4555 3.1833 H 1 noname 0.0646 61 H25 -4.2876 7.2136 7.0876 H 1 noname 0.0640 62 H26 -3.7381 5.4759 7.7166 H 1 noname 0.1502 63 H27 -4.6409 8.8525 5.5088 H 1 noname 0.0638 64 H28 -0.6197 3.1065 6.1004 H 1 noname 0.0440 65 H29 -0.4486 4.8651 6.3440 H 1 noname 0.0440 66 H30 0.2300 3.7269 7.5679 H 1 noname 0.0440 @BOND 1 1 34 1 2 2 4 2 3 2 5 2 4 2 12 1 5 2 36 1 6 3 26 2 7 6 13 1 8 6 17 1 9 6 26 1 10 7 19 1 11 7 21 1 12 7 23 1 13 8 9 1 14 8 25 1 15 8 28 1 16 9 22 2 17 18 10 1 18 10 54 1 19 10 55 1 20 11 23 2 21 11 25 1 22 12 31 1 23 12 62 1 24 13 14 1 25 13 22 1 26 13 37 1 27 14 15 1 28 14 38 1 29 14 39 1 30 15 16 1 31 15 40 1 32 15 41 1 33 16 17 1 34 16 42 1 35 16 43 1 36 17 44 1 37 17 45 1 38 18 19 1 39 18 20 1 40 18 46 1 41 19 47 1 42 19 48 1 43 20 21 1 44 20 49 1 45 20 50 1 46 21 51 1 47 21 52 1 48 22 24 1 49 23 27 1 50 24 25 2 51 24 53 1 52 26 29 1 53 27 28 2 54 27 30 1 55 28 56 1 56 29 31 2 57 29 32 1 58 30 57 1 59 30 58 1 60 30 59 1 61 31 33 1 62 32 34 2 63 32 60 1 64 33 35 2 65 33 61 1 66 34 35 1 67 35 63 1 68 36 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1