@MOLECULE 76965205 43 44 1 SMALL USER_CHARGES @ATOM 1 N1 -2.8897 -0.2738 3.2637 N.3 1 noname -0.3087 2 C1 -0.7838 -1.0133 2.2698 C.3 1 noname -0.0056 3 C2 -2.0049 -1.4253 3.0945 C.3 1 noname 0.0043 4 C3 -1.2211 -0.5353 0.9541 C.2 1 noname -0.0379 5 C4 0.1421 -2.2184 2.0927 C.3 1 noname -0.0572 6 C5 -0.4275 0.4456 0.3161 C.2 1 noname -0.0429 7 C6 -2.3482 -1.0859 0.4180 C.2 1 noname -0.0402 8 C7 -4.0566 -0.6674 4.0517 C.3 1 noname -0.0136 9 C8 -2.1717 0.7948 3.9565 C.3 1 noname -0.0136 10 C9 -2.8785 -0.9251 -0.8681 C.2 1 noname -0.0447 11 C10 -0.2963 1.7722 0.8706 C.2 1 noname -0.0493 12 C11 0.1970 0.1617 -0.9520 C.2 1 noname -0.0493 13 C12 0.3840 2.7777 0.1298 C.2 1 noname -0.0583 14 C13 0.8572 1.1689 -1.7106 C.2 1 noname -0.0583 15 C14 -2.9328 0.3279 -1.5810 C.2 1 noname -0.0510 16 C15 -3.3608 -2.1347 -1.5063 C.2 1 noname -0.0510 17 C16 0.9380 2.4761 -1.1458 C.2 1 noname -0.0613 18 C17 -3.4307 0.3816 -2.9204 C.2 1 noname -0.0589 19 C18 -3.8579 -2.0838 -2.8434 C.2 1 noname -0.0589 20 C19 -3.8847 -0.8364 -3.5351 C.2 1 noname -0.0621 21 H1 -0.2485 -0.2166 2.7863 H 1 noname 0.0362 22 H2 -2.5402 -2.2220 2.5779 H 1 noname 0.0436 23 H3 -1.6799 -1.7806 4.0724 H 1 noname 0.0436 24 H4 1.0121 -1.9249 1.5052 H 1 noname 0.0237 25 H5 -0.3932 -3.0151 1.5762 H 1 noname 0.0237 26 H6 0.4671 -2.5737 3.0706 H 1 noname 0.0237 27 H7 -2.8614 -1.7521 0.9753 H 1 noname 0.0632 28 H8 -4.7162 0.1911 4.1779 H 1 noname 0.0394 29 H9 -4.5919 -1.4641 3.5352 H 1 noname 0.0394 30 H10 -3.7315 -1.0227 5.0296 H 1 noname 0.0394 31 H11 -2.8314 1.6534 4.0827 H 1 noname 0.0394 32 H12 -1.8467 0.4396 4.9344 H 1 noname 0.0394 33 H13 -1.3018 1.0883 3.3690 H 1 noname 0.0394 34 H14 -0.6888 1.9868 1.7873 H 1 noname 0.0629 35 H15 0.1915 -0.7843 -1.3361 H 1 noname 0.0629 36 H16 0.4752 3.7182 0.5141 H 1 noname 0.0622 37 H17 1.2583 0.9632 -2.6256 H 1 noname 0.0622 38 H18 -2.6132 1.1829 -1.1258 H 1 noname 0.0628 39 H19 -3.3449 -3.0204 -1.0005 H 1 noname 0.0628 40 H20 1.4057 3.2151 -1.6707 H 1 noname 0.0622 41 H21 -3.4631 1.2652 -3.4289 H 1 noname 0.0622 42 H22 -4.1913 -2.9324 -3.3007 H 1 noname 0.0622 43 H23 -4.2357 -0.8077 -4.4924 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 8 1 3 1 9 1 4 2 3 1 5 2 4 1 6 2 5 1 7 2 21 1 8 3 22 1 9 3 23 1 10 4 6 1 11 4 7 2 12 5 24 1 13 5 25 1 14 5 26 1 15 6 11 2 16 6 12 1 17 7 10 1 18 7 27 1 19 8 28 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 15 2 26 10 16 1 27 11 13 1 28 11 34 1 29 12 14 2 30 12 35 1 31 13 17 2 32 13 36 1 33 14 17 1 34 14 37 1 35 15 18 1 36 15 38 1 37 16 19 2 38 16 39 1 39 17 40 1 40 18 20 2 41 18 41 1 42 19 20 1 43 19 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1