@MOLECULE 76968041 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.1337 -0.5235 -0.0862 S.3 1 noname 0.0000 2 O1 -0.3229 -2.1428 5.6805 O.3 1 noname 0.0000 3 O2 4.1467 0.0459 0.8112 O.3 1 noname 0.0000 4 N1 2.1354 -2.0521 4.0387 N.3 1 noname 0.0000 5 C1 2.4988 -0.9361 3.1530 C.3 1 noname 0.0000 6 C2 2.1298 -1.4226 5.3889 C.3 1 noname 0.0000 7 C3 0.9079 -2.8434 3.5969 C.3 1 noname 0.0000 8 C4 3.0033 -1.5683 1.8433 C.3 1 noname 0.0000 9 C5 3.2180 -3.0307 3.9503 C.3 1 noname 0.0000 10 C6 0.9467 -1.8119 6.3382 C.3 1 noname 0.0000 11 C7 -0.4249 -2.3709 4.2421 C.3 1 noname 0.0000 12 C8 3.0077 -0.7746 0.5175 C.3 1 noname 0.0000 13 C9 3.3037 -1.6347 -0.6946 C.2 1 noname 0.0000 14 C10 1.7582 0.0390 0.3334 C.2 1 noname 0.0000 15 C11 3.6035 -0.9245 -1.9173 C.2 1 noname 0.0000 16 C12 3.3116 -3.0868 -0.7249 C.2 1 noname 0.0000 17 C13 1.5830 1.4323 0.4035 C.2 1 noname 0.0000 18 C14 0.2924 1.9353 0.1376 C.2 1 noname 0.0000 19 C15 3.9066 -1.6217 -3.1296 C.2 1 noname 0.0000 20 C16 3.6178 -3.8029 -1.9241 C.2 1 noname 0.0000 21 C17 -0.7134 1.0187 -0.1772 C.2 1 noname 0.0000 22 C18 3.9082 -3.0528 -3.1008 C.2 1 noname 0.0000 23 H1 1.6149 -0.3322 2.9480 H 1 noname 0.0000 24 H2 3.2951 -0.3193 3.5698 H 1 noname 0.0000 25 H3 2.1701 -0.3383 5.2844 H 1 noname 0.0000 26 H4 3.0691 -1.6611 5.8879 H 1 noname 0.0000 27 H5 0.8205 -2.8023 2.5111 H 1 noname 0.0000 28 H6 1.0660 -3.8644 3.9443 H 1 noname 0.0000 29 H7 2.5111 -2.5287 1.6902 H 1 noname 0.0000 30 H8 4.0328 -1.8776 2.0238 H 1 noname 0.0000 31 H9 2.9924 -3.8812 4.5937 H 1 noname 0.0000 32 H10 3.3169 -3.3710 2.9196 H 1 noname 0.0000 33 H11 4.1518 -2.5695 4.2719 H 1 noname 0.0000 34 H12 0.7837 -1.0133 7.0619 H 1 noname 0.0000 35 H13 1.2634 -2.7284 6.8361 H 1 noname 0.0000 36 H14 -1.2047 -3.1066 4.0453 H 1 noname 0.0000 37 H15 -0.6594 -1.4059 3.7929 H 1 noname 0.0000 38 H16 4.3198 0.6467 0.0566 H 1 noname 0.0000 39 H17 3.5989 0.0955 -1.9160 H 1 noname 0.0000 40 H18 3.0945 -3.6058 0.1259 H 1 noname 0.0000 41 H19 2.3574 2.0537 0.6370 H 1 noname 0.0000 42 H20 0.0998 2.9362 0.1741 H 1 noname 0.0000 43 H21 4.1155 -1.1138 -3.9891 H 1 noname 0.0000 44 H22 3.6281 -4.8228 -1.9371 H 1 noname 0.0000 45 H23 -1.6919 1.1972 -0.4030 H 1 noname 0.0000 46 H24 4.1267 -3.5578 -3.9597 H 1 noname 0.0000 @BOND 1 1 14 1 2 1 21 1 3 2 10 1 4 2 11 1 5 12 3 1 6 3 38 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 9 1 11 5 8 1 12 5 23 1 13 5 24 1 14 6 10 1 15 6 25 1 16 6 26 1 17 7 11 1 18 7 27 1 19 7 28 1 20 8 12 1 21 8 29 1 22 8 30 1 23 9 31 1 24 9 32 1 25 9 33 1 26 10 34 1 27 10 35 1 28 11 36 1 29 11 37 1 30 12 13 1 31 12 14 1 32 13 15 2 33 13 16 1 34 14 17 2 35 15 19 1 36 15 39 1 37 16 20 2 38 16 40 1 39 17 18 1 40 17 41 1 41 18 21 2 42 18 42 1 43 19 22 2 44 19 43 1 45 20 22 1 46 20 44 1 47 21 45 1 48 22 46 1 @SUBSTRUCTURE 1 noname 1