@MOLECULE DB04865 78 82 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8355 -0.0916 -3.5948 O.2 1 noname -0.2413 2 C1 -1.4082 -0.3064 -2.4399 C.2 1 noname 0.1600 3 O2 -0.1314 -0.0011 -2.1250 O.3 1 noname -0.1899 4 C2 -2.2898 -0.8876 -1.4317 C.3 1 noname 0.1592 5 C3 0.3540 -0.2451 -0.8130 C.3 1 noname 0.1221 6 O3 -3.4067 -0.0340 -1.2309 O.3 1 noname -0.3787 7 C4 -1.5254 -1.0453 -0.1157 C.3 1 noname 0.0722 8 C5 -2.7746 -2.2586 -1.9073 C.3 1 noname -0.0138 9 C6 1.7488 -0.5229 -0.8674 C.2 1 noname -0.0201 10 C7 0.2423 1.0632 0.0357 C.3 1 noname 0.0395 11 C8 -2.4070 -1.6265 0.8926 C.2 1 noname 0.1407 12 C9 -1.5712 -3.1783 -2.1236 C.3 1 noname -0.0473 13 O4 2.2764 -1.6820 -1.2145 O.3 1 noname -0.2805 14 C10 2.4402 0.5521 -0.5186 C.2 1 noname -0.0051 15 C11 -0.3010 0.9234 1.4662 C.2 1 noname -0.0521 16 C12 1.6553 1.7267 -0.1614 C.3 1 noname 0.0516 17 O5 -2.4731 -2.8678 1.0244 O.2 1 noname -0.2534 18 O6 -3.1509 -0.8233 1.6825 O.3 1 noname -0.2087 19 C13 -2.0560 -4.5492 -2.5993 C.3 1 noname -0.0246 20 C14 2.4364 -2.4938 -0.0604 C.3 1 noname 0.0420 21 C15 -0.3512 2.0420 2.3888 C.2 1 noname -0.0488 22 C16 -0.8409 -0.3288 1.9106 C.2 1 noname -0.0127 23 N1 2.3313 2.4694 0.9610 N.3 1 noname -0.2930 24 C17 1.7027 2.7382 -1.3392 C.3 1 noname -0.0290 25 C18 -4.4030 -1.2755 2.1766 C.3 1 noname 0.0453 26 C19 -0.8526 -5.4689 -2.8156 C.3 1 noname 0.0593 27 C20 -0.8974 1.9474 3.6998 C.2 1 noname -0.0183 28 C21 0.1298 3.3998 2.0539 C.3 1 noname 0.0152 29 C22 -1.3741 -0.4105 3.2094 C.2 1 noname 0.0250 30 C23 1.6480 3.4892 1.8183 C.3 1 noname 0.0031 31 C24 3.3995 3.2719 0.3164 C.3 1 noname -0.0008 32 C25 2.9987 3.5424 -1.1472 C.3 1 noname -0.0383 33 O7 -1.3026 -6.7413 -3.2571 O.3 1 noname -0.3903 34 C26 -0.0882 -5.6267 -1.4997 C.3 1 noname -0.0364 35 C27 0.0713 -4.8599 -3.8722 C.3 1 noname -0.0364 36 C28 -1.3975 0.6821 4.0660 C.2 1 noname 0.0298 37 O8 -1.9042 -1.5094 3.7608 O.3 1 noname -0.2461 38 O9 -1.9470 0.3620 5.2475 O.3 1 noname -0.2452 39 C29 -2.2720 -1.0289 5.0660 C.3 1 noname 0.1587 40 H1 -0.1927 -1.1188 -0.4583 H 1 noname 0.0690 41 H2 -3.5567 0.0806 -0.2896 H 1 noname 0.2116 42 H3 -0.7345 -1.7772 -0.2801 H 1 noname 0.0408 43 H4 -1.2775 -0.0463 0.2428 H 1 noname 0.0408 44 H5 -3.3557 -2.6875 -1.0909 H 1 noname 0.0301 45 H6 -3.2352 -2.1081 -2.8837 H 1 noname 0.0301 46 H7 -0.5717 1.7141 -0.2833 H 1 noname 0.0406 47 H8 -0.9901 -2.7494 -2.9400 H 1 noname 0.0269 48 H9 -1.1106 -3.3287 -1.1472 H 1 noname 0.0269 49 H10 3.5277 0.4787 -0.5247 H 1 noname 0.0620 50 H11 -2.6371 -4.9781 -1.7829 H 1 noname 0.0295 51 H12 -2.5166 -4.3988 -3.5757 H 1 noname 0.0295 52 H13 2.3967 -3.5447 -0.3471 H 1 noname 0.0535 53 H14 3.3993 -2.2799 0.4035 H 1 noname 0.0535 54 H15 1.6362 -2.2799 0.6481 H 1 noname 0.0535 55 H16 -0.8460 -1.2092 1.2680 H 1 noname 0.0654 56 H17 1.8068 2.1681 -2.2624 H 1 noname 0.0289 57 H18 0.8690 3.4296 -1.2167 H 1 noname 0.0289 58 H19 -4.3870 -1.2697 3.2665 H 1 noname 0.0536 59 H20 -5.1938 -0.6149 1.8213 H 1 noname 0.0536 60 H21 -4.5892 -2.2890 1.8213 H 1 noname 0.0536 61 H22 -0.9307 2.7953 4.3840 H 1 noname 0.0654 62 H23 -0.3463 3.6414 1.1036 H 1 noname 0.0329 63 H24 -0.0827 4.0005 2.9383 H 1 noname 0.0329 64 H25 2.0969 3.3477 2.8014 H 1 noname 0.0434 65 H26 1.7974 4.4255 1.2806 H 1 noname 0.0434 66 H27 3.4175 4.2301 0.8356 H 1 noname 0.0430 67 H28 4.2892 2.6423 0.3034 H 1 noname 0.0430 68 H29 3.7619 3.1043 -1.7904 H 1 noname 0.0280 69 H30 2.7517 4.6002 -1.2372 H 1 noname 0.0280 70 H31 -1.4978 -7.2934 -2.4963 H 1 noname 0.2108 71 H32 0.0401 -6.6863 -1.2788 H 1 noname 0.0259 72 H33 0.8895 -5.1530 -1.5884 H 1 noname 0.0259 73 H34 -0.6496 -5.1530 -0.6943 H 1 noname 0.0259 74 H35 0.8832 -4.3247 -3.3799 H 1 noname 0.0259 75 H36 0.4842 -5.6536 -4.4948 H 1 noname 0.0259 76 H37 -0.4954 -4.1675 -4.4948 H 1 noname 0.0259 77 H38 -3.3586 -1.0966 5.1191 H 1 noname 0.0892 78 H39 -1.6562 -1.5801 5.7768 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 5 3 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 9 14 2 14 10 15 1 15 10 16 1 16 11 17 2 17 11 18 1 18 12 19 1 19 13 20 1 20 14 16 1 21 15 21 2 22 15 22 1 23 16 23 1 24 16 24 1 25 18 25 1 26 19 26 1 27 21 27 1 28 21 28 1 29 22 29 2 30 23 30 1 31 23 31 1 32 24 32 1 33 26 33 1 34 26 34 1 35 26 35 1 36 27 36 2 37 28 30 1 38 29 37 1 39 29 36 1 40 31 32 1 41 36 38 1 42 37 39 1 43 38 39 1 44 5 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 10 46 1 51 12 47 1 52 12 48 1 53 14 49 1 54 19 50 1 55 19 51 1 56 20 52 1 57 20 53 1 58 20 54 1 59 22 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 25 59 1 64 25 60 1 65 27 61 1 66 28 62 1 67 28 63 1 68 30 64 1 69 30 65 1 70 31 66 1 71 31 67 1 72 32 68 1 73 32 69 1 74 33 70 1 75 34 71 1 76 34 72 1 77 34 73 1 78 35 74 1 79 35 75 1 80 35 76 1 81 39 77 1 82 39 78 1 @SUBSTRUCTURE 1 noname 1