@MOLECULE 91810649 43 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5742 3.9195 -2.1766 Cl 1 noname -0.0846 2 S1 -0.3063 -2.1879 -0.0212 S.3 1 noname -0.1466 3 O1 1.8390 -5.5461 1.5393 O.3 1 noname -0.2136 4 O2 -5.9289 -1.6808 -3.0749 O.3 1 noname -0.2861 5 O3 1.0387 -3.4921 2.0013 O.2 1 noname -0.2491 6 O4 -1.3388 -8.1608 1.1596 O.2 1 noname -0.2971 7 N1 -0.9972 -5.9437 1.1346 N.3 1 noname -0.0718 8 C1 -1.3682 -0.7350 0.0160 C.3 1 noname 0.0547 9 C2 -2.5594 -0.9820 -0.7913 C.2 1 noname -0.0594 10 C3 -0.6434 0.4115 -0.5241 C.2 1 noname -0.0432 11 C4 -1.1999 -3.6015 0.6446 C.3 1 noname 0.0197 12 C5 -0.2972 -4.8364 0.6130 C.3 1 noname 0.1090 13 C6 -2.4921 -1.8355 -1.8864 C.2 1 noname -0.0431 14 C7 -3.7607 -0.3638 -0.4648 C.2 1 noname -0.0431 15 C8 -0.4325 1.5355 0.2661 C.2 1 noname -0.0417 16 C9 -0.1643 0.3791 -1.8285 C.2 1 noname -0.0417 17 C10 0.8940 -4.5894 1.4203 C.2 1 noname 0.1444 18 C11 -3.6261 -2.0706 -2.6550 C.2 1 noname -0.0299 19 C12 -4.8948 -0.5990 -1.2334 C.2 1 noname -0.0299 20 C13 0.2575 2.6270 -0.2481 C.2 1 noname -0.0245 21 C14 0.5258 1.4707 -2.3427 C.2 1 noname -0.0245 22 C15 -4.8275 -1.4524 -2.3285 C.2 1 noname -0.0015 23 C16 0.7367 2.5947 -1.5525 C.2 1 noname -0.0122 24 C17 -0.7183 -7.1792 0.6972 C.2 1 noname 0.0394 25 C18 0.3104 -7.3788 -0.3194 C.3 1 noname 0.0095 26 H1 -1.6631 -0.5268 1.0445 H 1 noname 0.0517 27 H2 -2.0891 -3.7859 0.0419 H 1 noname 0.0402 28 H3 -1.4947 -3.3932 1.6731 H 1 noname 0.0402 29 H4 -0.0023 -5.0447 -0.4155 H 1 noname 0.0586 30 H5 -1.6105 -2.2891 -2.1260 H 1 noname 0.0626 31 H6 -3.8101 0.2625 0.3388 H 1 noname 0.0626 32 H7 -0.7842 1.5592 1.2233 H 1 noname 0.0626 33 H8 -0.3190 -0.4456 -2.4084 H 1 noname 0.0626 34 H9 -1.6806 -5.8111 1.8101 H 1 noname 0.1318 35 H10 -3.5767 -2.6969 -3.4586 H 1 noname 0.0650 36 H11 -5.7763 -0.1453 -0.9938 H 1 noname 0.0650 37 H12 0.4123 3.4518 0.3317 H 1 noname 0.0638 38 H13 0.8774 1.4470 -3.2999 H 1 noname 0.0638 39 H14 -0.1331 -7.8476 -1.1979 H 1 noname 0.0324 40 H15 0.7374 -6.4155 -0.5983 H 1 noname 0.0324 41 H16 1.0948 -8.0224 0.0788 H 1 noname 0.0324 42 H17 2.3781 -5.6034 2.3557 H 1 noname 0.2213 43 H18 -5.7085 -2.3008 -3.8011 H 1 noname 0.2181 @BOND 1 1 23 1 2 8 2 1 3 2 11 1 4 3 17 1 5 3 42 1 6 4 22 1 7 4 43 1 8 5 17 2 9 6 24 2 10 12 7 1 11 7 24 1 12 7 34 1 13 8 9 1 14 8 10 1 15 8 26 1 16 9 13 2 17 9 14 1 18 10 15 2 19 10 16 1 20 11 12 1 21 11 27 1 22 11 28 1 23 12 17 1 24 12 29 1 25 13 18 1 26 13 30 1 27 14 19 2 28 14 31 1 29 15 20 1 30 15 32 1 31 16 21 2 32 16 33 1 33 18 22 2 34 18 35 1 35 19 22 1 36 19 36 1 37 20 23 2 38 20 37 1 39 21 23 1 40 21 38 1 41 24 25 1 42 25 39 1 43 25 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1