@MOLECULE 76971931 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.6193 -8.4073 -0.9973 S 1 noname 0.0458 2 O1 -7.3543 -10.5960 -6.7236 O.2 1 noname -0.2722 3 O2 4.0787 -8.9661 -1.2908 O.2 1 noname -0.1915 4 O3 1.9685 -9.2018 0.2165 O.2 1 noname -0.1915 5 N1 1.1263 -6.0570 -2.5779 N.3 1 noname -0.2965 6 N2 -5.3314 -10.3073 -5.7975 N.3 1 noname -0.0791 7 N3 -4.6198 -7.0109 -6.3662 N.3 1 noname -0.0594 8 N4 -4.3213 -8.1697 -5.8750 N.2 1 noname -0.2734 9 N5 -6.3026 -8.3732 -6.8136 N.2 1 noname -0.1595 10 C1 -6.3852 -12.4910 -5.7292 C.3 1 noname 0.0332 11 C2 -7.6877 -13.1412 -6.1997 C.3 1 noname -0.0414 12 C3 -6.3955 -13.3583 -6.9896 C.3 1 noname -0.0414 13 C4 -6.3802 -11.0812 -6.1086 C.2 1 noname 0.1442 14 C5 2.3334 -5.6963 -1.7897 C.3 1 noname 0.0149 15 C6 0.5517 -7.4426 -2.4457 C.3 1 noname 0.0149 16 C7 2.7193 -6.6057 -0.5902 C.3 1 noname 0.0700 17 C8 1.5779 -8.5953 -2.4993 C.3 1 noname 0.0700 18 C9 1.2964 -5.5505 -3.9651 C.3 1 noname 0.0235 19 C10 0.0262 -5.5781 -4.7106 C.2 1 noname -0.0425 20 C11 -5.3268 -9.0079 -6.1472 C.2 1 noname 0.1148 21 C12 -0.3561 -6.7801 -5.3886 C.2 1 noname -0.0451 22 C13 -0.8148 -4.4338 -4.5794 C.2 1 noname -0.0451 23 C14 -2.5628 -5.7324 -5.7555 C.2 1 noname -0.0307 24 C15 -3.8729 -5.8349 -6.3434 C.2 1 noname -0.0353 25 C16 -1.6762 -6.8523 -5.8944 C.2 1 noname -0.0358 26 C17 -2.1264 -4.5216 -5.1063 C.2 1 noname -0.0358 27 C18 -5.8489 -7.1251 -6.9386 C.2 1 noname 0.0387 28 C19 -4.4736 -4.6949 -6.9894 C.2 1 noname -0.0218 29 C20 -6.4733 -6.0204 -7.5564 C.2 1 noname 0.0145 30 C21 -5.7619 -4.7943 -7.5775 C.2 1 noname 0.0022 31 H1 -5.6392 -12.9321 -5.0680 H 1 noname 0.0397 32 H2 -6.3967 -12.7177 -7.8714 H 1 noname 0.0274 33 H3 -8.3027 -12.3975 -6.7065 H 1 noname 0.0274 34 H4 -8.0170 -14.0762 -5.7464 H 1 noname 0.0274 35 H5 -5.9302 -14.3415 -6.9190 H 1 noname 0.0274 36 H6 2.2509 -4.6636 -1.4510 H 1 noname 0.0443 37 H7 3.1577 -5.7622 -2.4999 H 1 noname 0.0443 38 H8 -0.2072 -7.5959 -3.2129 H 1 noname 0.0443 39 H9 0.1466 -7.4979 -1.4353 H 1 noname 0.0443 40 H10 1.0539 -9.5503 -2.4608 H 1 noname 0.0476 41 H11 2.0673 -6.3875 0.2556 H 1 noname 0.0476 42 H12 3.7314 -6.3501 -0.2763 H 1 noname 0.0476 43 H13 2.1611 -8.5477 -3.4189 H 1 noname 0.0476 44 H14 1.6780 -4.5299 -3.9350 H 1 noname 0.0481 45 H15 1.9966 -6.2392 -4.4377 H 1 noname 0.0481 46 H16 -4.5755 -10.6838 -5.3202 H 1 noname 0.1403 47 H17 0.2978 -7.5546 -5.5026 H 1 noname 0.0626 48 H18 -0.4840 -3.5837 -4.1230 H 1 noname 0.0626 49 H19 -1.9979 -7.7018 -6.3584 H 1 noname 0.0629 50 H20 -2.7623 -3.7280 -5.0264 H 1 noname 0.0629 51 H21 -3.9688 -3.8093 -7.0243 H 1 noname 0.0643 52 H22 -7.4013 -6.1011 -7.9719 H 1 noname 0.0660 53 H23 -6.1798 -3.9756 -8.0195 H 1 noname 0.0624 @BOND 1 1 3 2 2 1 4 2 3 1 16 1 4 1 17 1 5 2 13 2 6 5 14 1 7 5 15 1 8 5 18 1 9 6 13 1 10 6 20 1 11 6 46 1 12 7 8 1 13 7 24 1 14 7 27 1 15 8 20 2 16 9 20 1 17 9 27 2 18 10 11 1 19 10 12 1 20 10 13 1 21 10 31 1 22 11 12 1 23 11 33 1 24 11 34 1 25 12 32 1 26 12 35 1 27 14 16 1 28 14 36 1 29 14 37 1 30 15 17 1 31 15 38 1 32 15 39 1 33 16 41 1 34 16 42 1 35 17 40 1 36 17 43 1 37 18 19 1 38 18 44 1 39 18 45 1 40 19 21 2 41 19 22 1 42 21 25 1 43 21 47 1 44 22 26 2 45 22 48 1 46 23 24 1 47 23 25 2 48 23 26 1 49 24 28 2 50 25 49 1 51 26 50 1 52 27 29 1 53 28 30 1 54 28 51 1 55 29 30 2 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1