@MOLECULE 91618147 55 55 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0017 -2.6830 1.0471 O.3 1 noname -0.3946 2 N1 -0.0596 0.1413 -0.1728 N.3 1 noname -0.0469 3 N2 1.7362 1.3618 -0.1287 N.2 1 noname -0.2502 4 C1 6.6749 -4.0853 2.6719 C.3 1 noname -0.0533 5 C2 5.7182 -3.9185 1.4896 C.3 1 noname -0.0533 6 C3 7.5306 -5.3363 2.4630 C.3 1 noname -0.0533 7 C4 4.8625 -2.6675 1.6985 C.3 1 noname -0.0533 8 C5 8.4873 -5.5031 3.6453 C.3 1 noname -0.0533 9 C6 3.9058 -2.5007 0.5162 C.3 1 noname -0.0529 10 C7 9.3430 -6.7541 3.4364 C.3 1 noname -0.0533 11 C8 3.0501 -1.2497 0.7252 C.3 1 noname -0.0464 12 C9 10.2997 -6.9209 4.6187 C.3 1 noname -0.0533 13 C10 2.0934 -1.0829 -0.4572 C.3 1 noname 0.0492 14 C11 11.1554 -8.1719 4.4098 C.3 1 noname -0.0535 15 C12 1.2769 0.1109 -0.2578 C.2 1 noname -0.0455 16 C13 12.1121 -8.3387 5.5921 C.3 1 noname -0.0561 17 C14 -0.9161 -0.9753 -0.2610 C.3 1 noname -0.0416 18 C15 12.9678 -9.5897 5.3832 C.3 1 noname -0.0654 19 C16 -0.4446 1.4079 0.0095 C.2 1 noname -0.0840 20 C17 0.7009 2.1915 0.0383 C.2 1 noname 0.0035 21 C18 -1.1392 -1.5585 1.1359 C.3 1 noname 0.0593 22 H1 6.1004 -4.1876 3.5925 H 1 noname 0.0266 23 H2 7.3213 -3.2105 2.7425 H 1 noname 0.0266 24 H3 5.0718 -4.7932 1.4191 H 1 noname 0.0266 25 H4 6.2928 -3.8161 0.5690 H 1 noname 0.0266 26 H5 6.8842 -6.2110 2.3925 H 1 noname 0.0266 27 H6 8.1052 -5.2339 1.5424 H 1 noname 0.0266 28 H7 4.2880 -2.7698 2.6192 H 1 noname 0.0266 29 H8 5.5090 -1.7927 1.7691 H 1 noname 0.0266 30 H9 7.9128 -5.6054 4.5659 H 1 noname 0.0266 31 H10 9.1337 -4.6283 3.7158 H 1 noname 0.0266 32 H11 3.2594 -3.3754 0.4457 H 1 noname 0.0267 33 H12 4.4804 -2.3983 -0.4044 H 1 noname 0.0267 34 H13 8.6966 -7.6288 3.3659 H 1 noname 0.0266 35 H14 9.9175 -6.6517 2.5158 H 1 noname 0.0266 36 H15 2.4756 -1.3520 1.6458 H 1 noname 0.0271 37 H16 3.6966 -0.3749 0.7957 H 1 noname 0.0271 38 H17 9.7252 -7.0232 5.5393 H 1 noname 0.0266 39 H18 10.9461 -6.0461 4.6892 H 1 noname 0.0266 40 H19 1.4470 -1.9576 -0.5277 H 1 noname 0.0345 41 H20 2.6680 -0.9805 -1.3778 H 1 noname 0.0345 42 H21 10.5090 -9.0466 4.3392 H 1 noname 0.0266 43 H22 11.7299 -8.0695 3.4892 H 1 noname 0.0266 44 H23 11.5375 -8.4410 6.5127 H 1 noname 0.0264 45 H24 12.7585 -7.4639 5.6626 H 1 noname 0.0264 46 H25 -1.8727 -0.6671 -0.6830 H 1 noname 0.0496 47 H26 -0.4628 -1.7313 -0.9021 H 1 noname 0.0496 48 H27 13.6493 -9.7085 6.2255 H 1 noname 0.0230 49 H28 12.3214 -10.4644 5.3126 H 1 noname 0.0230 50 H29 13.5423 -9.4873 4.4625 H 1 noname 0.0230 51 H30 -1.4044 1.7384 0.1092 H 1 noname 0.0808 52 H31 0.7444 3.2030 0.1626 H 1 noname 0.0853 53 H32 -1.5925 -0.8025 1.7770 H 1 noname 0.0580 54 H33 -0.1826 -1.8667 1.5579 H 1 noname 0.0580 55 H34 -2.1446 -3.0565 1.9418 H 1 noname 0.2100 @BOND 1 1 21 1 2 1 55 1 3 2 15 1 4 2 17 1 5 2 19 1 6 3 15 2 7 3 20 1 8 4 5 1 9 4 6 1 10 4 22 1 11 4 23 1 12 5 7 1 13 5 24 1 14 5 25 1 15 6 8 1 16 6 26 1 17 6 27 1 18 7 9 1 19 7 28 1 20 7 29 1 21 8 10 1 22 8 30 1 23 8 31 1 24 9 11 1 25 9 32 1 26 9 33 1 27 10 12 1 28 10 34 1 29 10 35 1 30 11 13 1 31 11 36 1 32 11 37 1 33 12 14 1 34 12 38 1 35 12 39 1 36 13 15 1 37 13 40 1 38 13 41 1 39 14 16 1 40 14 42 1 41 14 43 1 42 16 18 1 43 16 44 1 44 16 45 1 45 17 21 1 46 17 46 1 47 17 47 1 48 18 48 1 49 18 49 1 50 18 50 1 51 19 20 2 52 19 51 1 53 20 52 1 54 21 53 1 55 21 54 1 @SUBSTRUCTURE 1 noname 1