@MOLECULE 90479135 41 40 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3224 -1.6606 1.4326 O.3 1 noname -0.2016 2 O2 0.3876 -0.5327 -0.4359 O.3 1 noname -0.3753 3 O3 -3.2519 -0.0021 2.7990 O.3 1 noname -0.2038 4 O4 1.2568 2.3857 -0.1417 O.3 1 noname -0.1981 5 O5 -0.6246 3.9216 1.2786 O.2 1 noname -0.2941 6 O6 -1.7110 -3.8422 0.9417 O.2 1 noname -0.2548 7 O7 -5.4621 -0.3862 2.5508 O.2 1 noname -0.2550 8 O8 2.5761 3.2526 -1.7187 O.2 1 noname -0.2544 9 C1 -1.3013 -0.2186 1.2741 C.3 1 noname 0.1228 10 C2 0.0963 0.2860 0.7545 C.3 1 noname 0.1201 11 C3 -1.9124 0.4685 2.5454 C.3 1 noname 0.0939 12 C4 0.0363 1.8359 0.3870 C.3 1 noname 0.1510 13 C5 -1.0333 0.3201 3.8081 C.3 1 noname -0.0353 14 C6 -0.1301 2.7848 1.4869 C.2 1 noname 0.1458 15 C7 1.6392 -0.3056 -1.1278 C.3 1 noname 0.0362 16 C8 -1.7515 -2.6441 0.5638 C.2 1 noname 0.1407 17 C9 -4.4247 0.1744 2.0874 C.2 1 noname 0.1399 18 C10 1.4414 3.2282 -1.2137 C.2 1 noname 0.1421 19 C11 -2.2037 -2.4393 -0.8162 C.3 1 noname 0.0220 20 C12 -4.5574 0.9452 0.8300 C.3 1 noname 0.0220 21 C13 0.4281 4.0856 -1.8266 C.3 1 noname 0.0221 22 H1 -2.0052 0.0305 0.4870 H 1 noname 0.0666 23 H2 0.8603 0.0877 1.5179 H 1 noname 0.0664 24 H3 -2.0567 1.5302 2.3752 H 1 noname 0.0635 25 H4 -0.7723 1.9424 -0.3556 H 1 noname 0.0718 26 H5 -0.0099 0.6572 3.6345 H 1 noname 0.0258 27 H6 -1.4237 0.9235 4.6348 H 1 noname 0.0258 28 H7 -0.9799 -0.7210 4.1282 H 1 noname 0.0258 29 H8 0.2346 2.5758 2.3944 H 1 noname 0.1071 30 H9 1.8442 -1.0976 -1.8664 H 1 noname 0.0529 31 H10 1.5462 0.6303 -1.6728 H 1 noname 0.0529 32 H11 2.4527 -0.2016 -0.4098 H 1 noname 0.0529 33 H12 -3.0681 -1.7753 -0.8205 H 1 noname 0.0336 34 H13 -2.4802 -3.3985 -1.2540 H 1 noname 0.0336 35 H14 -1.3990 -1.9921 -1.3996 H 1 noname 0.0336 36 H15 -4.2623 1.9798 1.0052 H 1 noname 0.0336 37 H16 -5.5935 0.9150 0.4929 H 1 noname 0.0336 38 H17 -3.9140 0.5082 0.0663 H 1 noname 0.0336 39 H18 0.7453 5.1264 -1.7616 H 1 noname 0.0336 40 H19 -0.5191 3.9610 -1.3018 H 1 noname 0.0336 41 H20 0.3027 3.8087 -2.8734 H 1 noname 0.0336 @BOND 1 9 1 1 2 1 16 1 3 10 2 1 4 2 15 1 5 11 3 1 6 3 17 1 7 12 4 1 8 4 18 1 9 5 14 2 10 6 16 2 11 7 17 2 12 8 18 2 13 9 10 1 14 9 11 1 15 9 22 1 16 10 12 1 17 10 23 1 18 11 13 1 19 11 24 1 20 12 14 1 21 12 25 1 22 13 26 1 23 13 27 1 24 13 28 1 25 14 29 1 26 15 30 1 27 15 31 1 28 15 32 1 29 16 19 1 30 17 20 1 31 18 21 1 32 19 33 1 33 19 34 1 34 19 35 1 35 20 36 1 36 20 37 1 37 20 38 1 38 21 39 1 39 21 40 1 40 21 41 1 @SUBSTRUCTURE 1 noname 1