@MOLECULE 90473619 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8382 0.7818 0.0296 O.3 1 noname -0.2030 2 O2 -2.4756 2.9112 -0.5081 O.2 1 noname -0.2548 3 C1 0.0105 -0.8020 -0.7124 C.3 1 noname -0.0076 4 C2 1.5012 -0.3734 -0.5001 C.3 1 noname -0.0306 5 C3 1.6049 -0.0399 -2.0378 C.3 1 noname -0.0318 6 C4 -1.0849 -0.4438 0.3813 C.3 1 noname 0.0816 7 C5 0.0412 -0.1691 -2.1305 C.3 1 noname -0.0419 8 C6 0.3610 -1.5357 2.3824 C.3 1 noname -0.0298 9 C7 -0.4621 -0.3117 1.8162 C.3 1 noname -0.0175 10 C8 2.3874 -1.3243 0.3972 C.3 1 noname -0.0490 11 C9 1.6309 -2.0796 1.5449 C.3 1 noname -0.0474 12 C10 -2.1196 -1.6498 0.5464 C.3 1 noname -0.0229 13 C11 -0.7224 -2.6766 2.5339 C.3 1 noname -0.0476 14 C12 -1.5601 -2.9435 1.2429 C.3 1 noname -0.0500 15 C13 2.3851 -1.1503 -2.7964 C.3 1 noname -0.0596 16 C14 2.1150 1.4038 -2.4293 C.3 1 noname -0.0596 17 C15 0.8644 -1.0952 3.8156 C.3 1 noname -0.0595 18 C16 -1.5792 2.1545 -0.0805 C.2 1 noname 0.1403 19 C17 -0.3413 2.8846 0.2669 C.3 1 noname 0.0221 20 H1 -0.0167 -1.8841 -0.8813 H 1 noname 0.0335 21 H2 1.6706 0.5680 -0.0108 H 1 noname 0.0312 22 H3 -0.4920 0.7866 -2.2030 H 1 noname 0.0276 23 H4 -0.3090 -0.8352 -2.9266 H 1 noname 0.0276 24 H5 -1.2985 -0.1000 2.5039 H 1 noname 0.0302 25 H6 0.1649 0.5625 1.8591 H 1 noname 0.0302 26 H7 3.1720 -0.7179 0.8626 H 1 noname 0.0270 27 H8 2.9312 -2.0650 -0.1872 H 1 noname 0.0270 28 H9 1.3547 -3.0288 1.0833 H 1 noname 0.0272 29 H10 2.4387 -2.3418 2.2432 H 1 noname 0.0272 30 H11 -2.9807 -1.3236 1.1376 H 1 noname 0.0296 31 H12 -2.5317 -1.9441 -0.4249 H 1 noname 0.0296 32 H13 -1.4337 -2.4231 3.3282 H 1 noname 0.0272 33 H14 -0.2410 -3.6068 2.8445 H 1 noname 0.0272 34 H15 -2.3949 -3.5994 1.5104 H 1 noname 0.0268 35 H16 -0.9611 -3.5123 0.5339 H 1 noname 0.0268 36 H17 2.2077 1.5377 -3.5159 H 1 noname 0.0236 37 H18 1.4571 2.2062 -2.0820 H 1 noname 0.0236 38 H19 3.0947 1.5864 -1.9928 H 1 noname 0.0236 39 H20 2.4448 -0.9448 -3.8648 H 1 noname 0.0236 40 H21 1.9214 -2.1300 -2.6643 H 1 noname 0.0236 41 H22 3.3980 -1.1979 -2.4020 H 1 noname 0.0236 42 H23 1.3994 -1.8980 4.3254 H 1 noname 0.0236 43 H24 0.0494 -0.7859 4.4777 H 1 noname 0.0236 44 H25 1.5468 -0.2462 3.7301 H 1 noname 0.0236 45 H26 0.5125 2.2520 0.4759 H 1 noname 0.0336 46 H27 -0.5303 3.5339 1.1218 H 1 noname 0.0336 47 H28 -0.1217 3.5765 -0.5462 H 1 noname 0.0336 @BOND 1 6 1 1 2 1 18 1 3 2 18 2 4 3 4 1 5 3 6 1 6 3 7 1 7 3 20 1 8 4 5 1 9 4 10 1 10 4 21 1 11 5 7 1 12 5 15 1 13 5 16 1 14 6 9 1 15 6 12 1 16 7 22 1 17 7 23 1 18 8 9 1 19 8 11 1 20 8 13 1 21 8 17 1 22 9 24 1 23 9 25 1 24 10 11 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 12 14 1 30 12 30 1 31 12 31 1 32 13 14 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 39 1 38 15 40 1 39 15 41 1 40 16 36 1 41 16 37 1 42 16 38 1 43 17 42 1 44 17 43 1 45 17 44 1 46 18 19 1 47 19 45 1 48 19 46 1 49 19 47 1 @SUBSTRUCTURE 1 noname 1