@MOLECULE 118796436 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.8416 -1.5086 -0.7408 O.2 1 noname -0.2744 2 N1 -3.3660 -3.2566 1.1424 N.3 1 noname -0.3028 3 N2 -0.3665 -1.0019 -0.4078 N.3 1 noname -0.1310 4 C1 -1.5870 -1.0217 0.4219 C.3 1 noname 0.0245 5 C2 -1.5335 -1.5499 1.9009 C.3 1 noname -0.0237 6 C3 -2.8591 -1.3516 -0.4075 C.3 1 noname -0.0237 7 C4 -2.6035 -2.6173 2.2760 C.3 1 noname -0.0003 8 C5 -3.1959 -2.8355 -0.2730 C.3 1 noname -0.0003 9 C6 -3.3027 -4.7072 1.0559 C.3 1 noname 0.0023 10 C7 -3.6772 -5.5274 2.2967 C.3 1 noname 0.0131 11 C8 0.7210 -1.9000 -0.3547 C.2 1 noname 0.1336 12 C9 -0.3326 -0.0448 -1.4610 C.2 1 noname -0.0207 13 C10 0.8901 -3.3526 -0.0654 C.3 1 noname 0.0218 14 C11 -3.5443 -6.9924 2.1697 C.2 1 noname -0.0570 15 C12 -0.1320 -4.2875 0.5510 C.3 1 noname -0.0452 16 C13 -0.8674 1.2592 -1.3214 C.2 1 noname -0.0347 17 C14 0.1923 -0.3845 -2.7478 C.2 1 noname -0.0347 18 C15 0.4650 -5.6916 0.6658 C.3 1 noname -0.0557 19 C16 -3.8870 -7.7634 3.3057 C.2 1 noname -0.0637 20 C17 -3.1164 -7.6526 0.9834 C.2 1 noname -0.0637 21 C18 -0.9580 2.1351 -2.4138 C.2 1 noname -0.0540 22 C19 0.1272 0.4908 -3.8381 C.2 1 noname -0.0540 23 C20 -0.4737 1.7484 -3.6739 C.2 1 noname -0.0613 24 C21 0.8461 -6.1990 -0.7264 C.3 1 noname -0.0654 25 C22 -3.8165 -9.1738 3.2320 C.2 1 noname -0.0630 26 C23 -3.0508 -9.0419 0.9190 C.2 1 noname -0.0630 27 C24 -3.4021 -9.8006 2.0424 C.2 1 noname -0.0684 28 H1 -1.7909 0.0450 0.5145 H 1 noname 0.0477 29 H2 -3.6952 -0.7547 -0.0432 H 1 noname 0.0296 30 H3 -1.6028 -0.7083 2.5901 H 1 noname 0.0296 31 H4 -0.5200 -1.9227 2.0495 H 1 noname 0.0296 32 H5 -2.7127 -1.0756 -1.4518 H 1 noname 0.0296 33 H6 -3.3063 -2.1913 2.9920 H 1 noname 0.0431 34 H7 -4.1080 -3.0529 -0.8288 H 1 noname 0.0431 35 H8 -2.3669 -3.4143 -0.6801 H 1 noname 0.0431 36 H9 -2.0843 -3.4037 2.8239 H 1 noname 0.0431 37 H10 -3.8926 -5.0465 0.2044 H 1 noname 0.0434 38 H11 -2.2774 -4.9805 0.8067 H 1 noname 0.0434 39 H12 -4.6937 -5.2799 2.6025 H 1 noname 0.0329 40 H13 -3.0826 -5.2100 3.1533 H 1 noname 0.0329 41 H14 1.3608 -3.8406 -0.9188 H 1 noname 0.0361 42 H15 1.7471 -3.3870 0.6073 H 1 noname 0.0361 43 H16 -1.0206 -4.3209 -0.0793 H 1 noname 0.0271 44 H17 -0.4035 -3.9260 1.5428 H 1 noname 0.0271 45 H18 -1.2181 1.5662 -0.4145 H 1 noname 0.0639 46 H19 0.6267 -1.2944 -2.9299 H 1 noname 0.0639 47 H20 -0.2698 -6.3637 1.1089 H 1 noname 0.0264 48 H21 1.3536 -5.6582 1.2961 H 1 noname 0.0264 49 H22 -4.1951 -7.3308 4.1896 H 1 noname 0.0625 50 H23 -2.8484 -7.1561 0.1311 H 1 noname 0.0625 51 H24 -1.3880 3.0525 -2.2925 H 1 noname 0.0623 52 H25 0.5010 0.2073 -4.7500 H 1 noname 0.0623 53 H26 -0.5557 2.3752 -4.4697 H 1 noname 0.0622 54 H27 1.2714 -7.1993 -0.6447 H 1 noname 0.0230 55 H28 -0.0425 -6.2324 -1.3568 H 1 noname 0.0230 56 H29 1.5809 -5.5269 -1.1696 H 1 noname 0.0230 57 H30 -4.0704 -9.7362 4.0449 H 1 noname 0.0622 58 H31 -2.7468 -9.4722 0.0405 H 1 noname 0.0622 59 H32 -3.3505 -10.8169 1.9809 H 1 noname 0.0622 @BOND 1 1 11 2 2 2 7 1 3 2 8 1 4 2 9 1 5 3 4 1 6 3 11 1 7 3 12 1 8 4 5 1 9 4 6 1 10 4 28 1 11 5 7 1 12 5 30 1 13 5 31 1 14 6 8 1 15 6 29 1 16 6 32 1 17 7 33 1 18 7 36 1 19 8 34 1 20 8 35 1 21 9 10 1 22 9 37 1 23 9 38 1 24 10 14 1 25 10 39 1 26 10 40 1 27 11 13 1 28 12 16 2 29 12 17 1 30 13 15 1 31 13 41 1 32 13 42 1 33 14 19 2 34 14 20 1 35 15 18 1 36 15 43 1 37 15 44 1 38 16 21 1 39 16 45 1 40 17 22 2 41 17 46 1 42 18 24 1 43 18 47 1 44 18 48 1 45 19 25 1 46 19 49 1 47 20 26 2 48 20 50 1 49 21 23 2 50 21 51 1 51 22 23 1 52 22 52 1 53 23 53 1 54 24 54 1 55 24 55 1 56 24 56 1 57 25 27 2 58 25 57 1 59 26 27 1 60 26 58 1 61 27 59 1 @SUBSTRUCTURE 1 noname 1