@MOLECULE 118984357 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0106 -0.6792 -2.7186 O.3 1 noname -0.1932 2 O2 -5.1616 -0.0591 -1.1078 O.3 1 noname -0.3745 3 O3 -4.6045 -2.2359 -3.4809 O.2 1 noname -0.2402 4 N1 -0.6839 -2.2003 -5.1546 N.3 1 noname -0.3037 5 C1 -6.8544 -0.8349 -2.7160 C.3 1 noname 0.0016 6 C2 -8.0913 0.1107 -2.4150 C.3 1 noname -0.0468 7 C3 -6.9875 -2.2569 -2.0354 C.3 1 noname -0.0468 8 C4 -5.4489 -0.1413 -2.5094 C.3 1 noname 0.1778 9 C5 -9.3186 -0.4959 -1.6664 C.3 1 noname -0.0529 10 C6 -7.5491 -2.1993 -0.5909 C.3 1 noname -0.0529 11 C7 -8.9410 -1.4946 -0.5237 C.3 1 noname -0.0533 12 C8 -2.0123 -1.6386 -3.1530 C.3 1 noname 0.0801 13 C9 -4.3476 -1.1311 -2.9557 C.2 1 noname 0.1605 14 C10 -5.3530 1.2182 -3.1840 C.2 1 noname -0.0368 15 C11 -0.7080 -0.8892 -2.7343 C.3 1 noname -0.0236 16 C12 -2.0739 -2.0579 -4.6730 C.3 1 noname 0.0250 17 C13 -0.1663 -0.0039 -3.8847 C.3 1 noname -0.0379 18 C14 0.1080 -0.9276 -5.1116 C.3 1 noname -0.0019 19 C15 -5.6532 2.4023 -2.4005 C.2 1 noname -0.0453 20 C16 -5.0458 1.3749 -4.5888 C.2 1 noname -0.0453 21 C17 -0.6923 -2.7231 -6.5199 C.3 1 noname -0.0132 22 C18 -5.6461 3.6985 -2.9897 C.2 1 noname -0.0574 23 C19 -5.0169 2.6692 -5.1967 C.2 1 noname -0.0574 24 C20 -5.3220 3.8012 -4.3808 C.2 1 noname -0.0608 25 H1 -6.9100 -1.0337 -3.7863 H 1 noname 0.0341 26 H2 -7.6248 -2.8946 -2.6479 H 1 noname 0.0271 27 H3 -8.4254 0.5779 -3.3414 H 1 noname 0.0271 28 H4 -7.6998 0.8655 -1.7331 H 1 noname 0.0271 29 H5 -6.0093 -2.7377 -2.0316 H 1 noname 0.0271 30 H6 -9.9715 -0.9940 -2.3831 H 1 noname 0.0267 31 H7 -9.9326 0.3080 -1.2606 H 1 noname 0.0267 32 H8 -7.6344 -3.2107 -0.1937 H 1 noname 0.0267 33 H9 -6.8569 -1.5918 -0.0080 H 1 noname 0.0267 34 H10 -9.7243 -2.2460 -0.4243 H 1 noname 0.0266 35 H11 -8.9252 -0.9369 0.4127 H 1 noname 0.0266 36 H12 -2.0208 -2.5935 -2.5980 H 1 noname 0.0623 37 H13 -0.9101 -0.2678 -1.8619 H 1 noname 0.0294 38 H14 0.0469 -1.6493 -2.5331 H 1 noname 0.0294 39 H15 -2.5903 -3.0133 -4.7658 H 1 noname 0.0457 40 H16 -2.5596 -1.2770 -5.2582 H 1 noname 0.0457 41 H17 -0.9143 0.7425 -4.1519 H 1 noname 0.0280 42 H18 0.7462 0.5184 -3.5972 H 1 noname 0.0280 43 H19 -0.0549 -0.3671 -6.0321 H 1 noname 0.0430 44 H20 1.1554 -1.2285 -5.1330 H 1 noname 0.0430 45 H21 -4.2906 0.3707 -0.9775 H 1 noname 0.2120 46 H22 -5.8733 2.3042 -1.4093 H 1 noname 0.0626 47 H23 -4.8466 0.5498 -5.1544 H 1 noname 0.0626 48 H24 0.3329 -2.8282 -6.8750 H 1 noname 0.0394 49 H25 -1.2331 -2.0347 -7.1693 H 1 noname 0.0394 50 H26 -1.1829 -3.6964 -6.5332 H 1 noname 0.0394 51 H27 -5.8652 4.5281 -2.4382 H 1 noname 0.0622 52 H28 -4.7854 2.7806 -6.1838 H 1 noname 0.0622 53 H29 -5.3083 4.7268 -4.8093 H 1 noname 0.0622 @BOND 1 12 1 1 2 1 13 1 3 2 8 1 4 2 45 1 5 3 13 2 6 4 16 1 7 4 18 1 8 4 21 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 25 1 13 6 9 1 14 6 27 1 15 6 28 1 16 7 10 1 17 7 26 1 18 7 29 1 19 8 13 1 20 8 14 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 15 1 30 12 16 1 31 12 36 1 32 14 19 2 33 14 20 1 34 15 17 1 35 15 37 1 36 15 38 1 37 16 39 1 38 16 40 1 39 17 18 1 40 17 41 1 41 17 42 1 42 18 43 1 43 18 44 1 44 19 22 1 45 19 46 1 46 20 23 2 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 24 2 52 22 51 1 53 23 24 1 54 23 52 1 55 24 53 1 @SUBSTRUCTURE 1 noname 1