@MOLECULE 76971311 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3741 0.0347 0.2306 O.2 1 noname -0.2698 2 N1 -2.5814 -1.8429 1.7826 N.3 1 noname -0.2923 3 N2 -4.1283 -1.2947 -1.5414 N.3 1 noname -0.1374 4 C1 -3.2134 -2.3631 0.5271 C.3 1 noname 0.0842 5 C2 -2.2996 -3.2791 -0.3626 C.3 1 noname -0.0289 6 C3 -1.5276 -2.6404 2.4298 C.3 1 noname -0.0010 7 C4 -0.7980 -3.1178 -0.0701 C.3 1 noname -0.0501 8 C5 -0.4212 -3.1381 1.4456 C.3 1 noname -0.0403 9 C6 -3.6235 -1.5286 2.7587 C.3 1 noname -0.0013 10 C7 -3.5660 -1.1054 -0.2445 C.2 1 noname 0.1379 11 C8 -2.9784 -0.9976 4.0404 C.3 1 noname -0.0432 12 C9 -4.0689 -0.6686 5.0619 C.3 1 noname -0.0642 13 C10 -4.2357 -0.3631 -2.5138 C.2 1 noname -0.0368 14 C11 -3.3283 0.7508 -2.6726 C.2 1 noname -0.0366 15 C12 -5.4074 -0.5082 -3.3352 C.2 1 noname -0.0366 16 C13 -3.6576 1.7721 -3.6061 C.2 1 noname -0.0703 17 C14 -5.7323 0.5275 -4.2675 C.2 1 noname -0.0703 18 C15 -2.0981 0.8262 -1.8901 C.3 1 noname 0.0053 19 C16 -6.2519 -1.6935 -3.2196 C.3 1 noname 0.0053 20 C17 -4.8575 1.6585 -4.3708 C.2 1 noname -0.0661 21 H1 -4.1627 -2.8470 0.7637 H 1 noname 0.0564 22 H2 -2.5866 -4.3216 -0.2253 H 1 noname 0.0287 23 H3 -2.4937 -3.0818 -1.4169 H 1 noname 0.0287 24 H4 -1.9772 -3.4959 2.9338 H 1 noname 0.0430 25 H5 -1.0973 -2.0814 3.2608 H 1 noname 0.0430 26 H6 -0.4369 -2.1939 -0.5219 H 1 noname 0.0268 27 H7 -0.2431 -3.8986 -0.5903 H 1 noname 0.0268 28 H8 -0.1083 -4.1431 1.7289 H 1 noname 0.0279 29 H9 0.4489 -2.4883 1.5403 H 1 noname 0.0279 30 H10 -4.2905 -0.7712 2.3469 H 1 noname 0.0430 31 H11 -4.1930 -2.4300 2.9851 H 1 noname 0.0430 32 H12 -2.4088 -0.0962 3.8140 H 1 noname 0.0277 33 H13 -2.3114 -1.7549 4.4522 H 1 noname 0.0277 34 H14 -4.4672 -2.1803 -1.7455 H 1 noname 0.1371 35 H15 -3.6093 -0.2903 5.9749 H 1 noname 0.0231 36 H16 -4.7359 0.0887 4.6501 H 1 noname 0.0231 37 H17 -4.6385 -1.5700 5.2883 H 1 noname 0.0231 38 H18 -3.0430 2.5769 -3.7278 H 1 noname 0.0625 39 H19 -6.5693 0.4624 -4.8467 H 1 noname 0.0625 40 H20 -2.1068 1.7333 -1.2858 H 1 noname 0.0280 41 H21 -2.0285 -0.0443 -1.2377 H 1 noname 0.0280 42 H22 -1.2404 0.8457 -2.5625 H 1 noname 0.0280 43 H23 -7.2601 -1.3947 -2.9324 H 1 noname 0.0280 44 H24 -6.2855 -2.2107 -4.1785 H 1 noname 0.0280 45 H25 -5.8407 -2.3601 -2.4615 H 1 noname 0.0280 46 H26 -5.1018 2.4106 -5.0151 H 1 noname 0.0622 @BOND 1 1 10 2 2 2 4 1 3 2 6 1 4 2 9 1 5 3 10 1 6 3 13 1 7 3 34 1 8 4 5 1 9 4 10 1 10 4 21 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 11 12 1 26 11 32 1 27 11 33 1 28 12 35 1 29 12 36 1 30 12 37 1 31 13 14 2 32 13 15 1 33 14 16 1 34 14 18 1 35 15 17 2 36 15 19 1 37 16 20 2 38 16 38 1 39 17 20 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 46 1 @SUBSTRUCTURE 1 noname 1