@MOLECULE 76967534 50 53 1 SMALL USER_CHARGES @ATOM 1 N1 3.9689 -2.3516 1.0644 N.3 1 noname -0.3135 2 N2 -2.3462 -1.6838 0.5291 N.2 1 noname -0.2505 3 C1 4.6329 -3.0654 2.1557 C.3 1 noname 0.0080 4 C2 1.8998 -1.5829 0.0550 C.3 1 noname 0.0221 5 C3 2.5041 -2.3282 1.2258 C.3 1 noname -0.0005 6 C4 0.4160 -1.6114 0.2024 C.2 1 noname -0.0201 7 C5 4.1563 -4.5589 2.2121 C.3 1 noname 0.0146 8 C6 -0.2420 -0.5819 0.9316 C.2 1 noname -0.0125 9 C7 -0.3393 -2.6745 -0.3662 C.2 1 noname -0.0125 10 C8 6.1625 -2.9126 1.8579 C.3 1 noname -0.0494 11 C9 -1.6513 -0.6559 1.0920 C.2 1 noname 0.0228 12 C10 -1.7532 -2.6693 -0.1966 C.2 1 noname 0.0228 13 C11 4.7118 -5.2863 3.3507 C.2 1 noname -0.0568 14 C12 0.4443 0.5332 1.4626 C.2 1 noname -0.0405 15 C13 0.2520 -3.7261 -1.1040 C.2 1 noname -0.0405 16 C14 -2.3286 0.3534 1.8026 C.2 1 noname -0.0162 17 C15 -2.5329 -3.6852 -0.7824 C.2 1 noname -0.0162 18 C16 4.4119 -6.6630 3.4787 C.2 1 noname -0.0634 19 C17 5.4813 -4.6554 4.3468 C.2 1 noname -0.0634 20 C18 -0.2443 1.5854 2.0566 C.2 1 noname -0.0583 21 C19 -0.5239 -4.7252 -1.6853 C.2 1 noname -0.0583 22 C20 -1.6171 1.4818 2.2523 C.2 1 noname -0.0502 23 C21 -1.9088 -4.7057 -1.5207 C.2 1 noname -0.0502 24 C22 4.9979 -7.3636 4.5470 C.2 1 noname -0.0629 25 C23 6.1830 -5.3698 5.2955 C.2 1 noname -0.0629 26 C24 5.8945 -6.7308 5.4184 C.2 1 noname -0.0682 27 H1 4.3172 -2.5745 3.0997 H 1 noname 0.0465 28 H2 2.2503 -1.9867 -0.8809 H 1 noname 0.0329 29 H3 2.3385 -0.6131 -0.0268 H 1 noname 0.0329 30 H4 2.0661 -3.3155 1.1268 H 1 noname 0.0431 31 H5 2.2260 -1.8951 2.1939 H 1 noname 0.0431 32 H6 4.2987 -1.3875 1.1197 H 1 noname 0.1225 33 H7 3.0825 -4.6806 2.4052 H 1 noname 0.0332 34 H8 4.3738 -5.0314 1.2389 H 1 noname 0.0332 35 H9 6.8134 -3.5477 2.4505 H 1 noname 0.0246 36 H10 6.3461 -3.0920 0.7985 H 1 noname 0.0246 37 H11 6.4284 -1.8699 2.0313 H 1 noname 0.0246 38 H12 1.4546 0.6573 1.4276 H 1 noname 0.0629 39 H13 1.2576 -3.8203 -1.2527 H 1 noname 0.0629 40 H14 -3.3338 0.2892 1.9740 H 1 noname 0.0645 41 H15 -3.5498 -3.6876 -0.6745 H 1 noname 0.0645 42 H16 3.7605 -7.1191 2.8350 H 1 noname 0.0625 43 H17 5.6062 -3.6569 4.4173 H 1 noname 0.0625 44 H18 0.2916 2.4111 2.3377 H 1 noname 0.0622 45 H19 -0.0526 -5.4581 -2.2205 H 1 noname 0.0622 46 H20 -2.0973 2.2430 2.7238 H 1 noname 0.0623 47 H21 -2.4602 -5.4488 -1.9430 H 1 noname 0.0623 48 H22 4.7632 -8.3382 4.6795 H 1 noname 0.0622 49 H23 6.8454 -4.8650 5.8868 H 1 noname 0.0622 50 H24 6.3166 -7.2218 6.1959 H 1 noname 0.0622 @BOND 1 3 1 1 2 1 5 1 3 1 32 1 4 2 11 2 5 2 12 1 6 3 7 1 7 3 10 1 8 3 27 1 9 4 5 1 10 4 6 1 11 4 28 1 12 4 29 1 13 5 30 1 14 5 31 1 15 6 8 2 16 6 9 1 17 7 13 1 18 7 33 1 19 7 34 1 20 8 11 1 21 8 14 1 22 9 12 1 23 9 15 2 24 10 35 1 25 10 36 1 26 10 37 1 27 11 16 1 28 12 17 2 29 13 18 2 30 13 19 1 31 14 20 2 32 14 38 1 33 15 21 1 34 15 39 1 35 16 22 2 36 16 40 1 37 17 23 1 38 17 41 1 39 18 24 1 40 18 42 1 41 19 25 2 42 19 43 1 43 20 22 1 44 20 44 1 45 21 23 2 46 21 45 1 47 22 46 1 48 23 47 1 49 24 26 2 50 24 48 1 51 25 26 1 52 25 49 1 53 26 50 1 @SUBSTRUCTURE 1 noname 1