@MOLECULE 76968923 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.4797 -2.1648 0.2339 O.3 1 noname -0.3786 2 N1 -2.2815 -2.4334 0.2500 N.3 1 noname -0.3105 3 C1 -1.6444 -1.0827 0.3257 C.3 1 noname 0.0443 4 C2 -0.3308 -1.2435 -0.4808 C.3 1 noname 0.1299 5 C3 -1.4956 -0.4626 1.7718 C.3 1 noname -0.0342 6 C4 -2.4347 -1.1103 2.8018 C.3 1 noname -0.0505 7 C5 -2.3922 -2.6733 2.7777 C.3 1 noname -0.0406 8 C6 -2.1004 -3.3537 1.4100 C.3 1 noname -0.0044 9 C7 0.4877 -0.0351 -0.5834 C.2 1 noname -0.0385 10 C8 -0.6392 -1.7375 -1.8196 C.2 1 noname -0.0385 11 C9 -0.1104 -2.9479 -2.2527 C.2 1 noname -0.0465 12 C10 1.4945 0.1866 0.4167 C.2 1 noname -0.0465 13 C11 -1.4615 -0.9975 -2.6612 C.2 1 noname -0.0465 14 C12 0.1914 0.9333 -1.5998 C.2 1 noname -0.0465 15 C13 -0.4040 -3.4182 -3.5274 C.2 1 noname -0.0577 16 C14 2.1648 1.4468 0.4453 C.2 1 noname -0.0577 17 C15 -1.7550 -1.4678 -3.9359 C.2 1 noname -0.0577 18 C16 0.8717 2.1925 -1.5649 C.2 1 noname -0.0577 19 C17 1.8308 2.4284 -0.5377 C.2 1 noname -0.0609 20 C18 -1.2263 -2.6782 -4.3689 C.2 1 noname -0.0609 21 H1 -2.2716 -0.3798 -0.2193 H 1 noname 0.0502 22 H2 -1.6875 0.6096 1.7289 H 1 noname 0.0284 23 H3 -0.4787 -0.6788 2.0994 H 1 noname 0.0284 24 H4 -3.4558 -0.7718 2.6259 H 1 noname 0.0267 25 H5 -2.1960 -0.7477 3.8016 H 1 noname 0.0267 26 H6 -3.2783 -2.3292 0.0502 H 1 noname 0.1226 27 H7 -3.3210 -3.0684 3.1892 H 1 noname 0.0279 28 H8 -1.5882 -3.0015 3.4363 H 1 noname 0.0279 29 H9 -2.7491 -4.2214 1.2901 H 1 noname 0.0428 30 H10 -1.0406 -3.6060 1.4448 H 1 noname 0.0428 31 H11 1.3249 -2.2958 -0.2445 H 1 noname 0.2119 32 H12 0.4930 -3.4910 -1.6352 H 1 noname 0.0626 33 H13 1.7259 -0.5414 1.0927 H 1 noname 0.0626 34 H14 -1.8494 -0.1093 -2.3434 H 1 noname 0.0626 35 H15 -0.4893 0.7290 -2.3314 H 1 noname 0.0626 36 H16 -0.0160 -4.3064 -3.8452 H 1 noname 0.0622 37 H17 2.8703 1.6430 1.1554 H 1 noname 0.0622 38 H18 -2.3584 -0.9248 -4.5534 H 1 noname 0.0622 39 H19 0.6732 2.9087 -2.2635 H 1 noname 0.0622 40 H20 2.2977 3.3346 -0.5028 H 1 noname 0.0622 41 H21 -1.4417 -3.0233 -5.3043 H 1 noname 0.0622 @BOND 1 1 4 1 2 1 31 1 3 2 3 1 4 2 8 1 5 2 26 1 6 3 4 1 7 3 5 1 8 3 21 1 9 4 9 1 10 4 10 1 11 5 6 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 27 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 12 2 23 9 14 1 24 10 11 2 25 10 13 1 26 11 15 1 27 11 32 1 28 12 16 1 29 12 33 1 30 13 17 2 31 13 34 1 32 14 18 2 33 14 35 1 34 15 20 2 35 15 36 1 36 16 19 2 37 16 37 1 38 17 20 1 39 17 38 1 40 18 19 1 41 18 39 1 42 19 40 1 43 20 41 1 @SUBSTRUCTURE 1 noname 1