@MOLECULE 21056 91 96 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9181 6.3292 6.3757 O.2 1 noname -0.2567 2 C1 -1.6820 6.9443 5.6007 C.2 1 noname 0.1067 3 O2 -3.1087 6.9203 5.6845 O.3 1 noname -0.2022 4 C2 -1.2370 7.7750 4.4999 C.2 1 noname 0.0669 5 C3 -3.5310 8.2585 5.9893 C.3 1 noname 0.1011 6 C4 -0.3782 7.0703 3.7804 C.2 1 noname -0.0799 7 C5 -1.7684 9.1672 4.4609 C.3 1 noname 0.0695 8 C6 -3.3404 9.2470 4.7412 C.3 1 noname 0.0354 9 C7 -4.7731 8.1455 6.9027 C.3 1 noname 0.0741 10 N1 0.4262 7.1572 2.7828 N.3 1 noname -0.1511 11 C8 -1.4209 10.0304 3.2105 C.2 1 noname 0.1807 12 C9 -4.1248 8.9878 3.4616 C.2 1 noname 0.0030 13 C10 -3.6009 10.6932 5.2773 C.3 1 noname -0.0521 14 O3 -4.4260 7.4472 8.0894 O.3 1 noname -0.3818 15 C11 0.7145 8.2916 1.9347 C.3 1 noname 0.0154 16 C12 1.1108 5.9028 2.8157 C.3 1 noname 0.0154 17 O4 -0.6218 10.9916 3.2038 O.2 1 noname -0.2689 18 C13 -2.2061 9.5263 1.9830 C.2 1 noname 0.1418 19 C14 -3.5619 9.0160 2.1984 C.2 1 noname 0.0646 20 C15 -5.5949 8.8369 3.4866 C.3 1 noname 0.0903 21 C16 -5.5669 7.3434 8.9284 C.3 1 noname 0.0357 22 C17 1.8442 7.9914 0.9351 C.3 1 noname 0.0117 23 C18 2.6054 6.2337 2.6533 C.3 1 noname 0.0117 24 O5 -1.7013 9.5524 0.8398 O.2 1 noname -0.2743 25 C19 -4.2550 8.5912 0.9320 C.3 1 noname -0.0041 26 O6 -6.3473 8.9346 4.6732 O.3 1 noname -0.2023 27 C20 -6.1001 7.7034 2.5722 C.3 1 noname -0.0136 28 N2 2.9206 7.1150 1.4831 N.3 1 noname -0.2976 29 C21 -5.7215 8.0501 1.1024 C.3 1 noname 0.0033 30 C22 -3.5073 7.5236 0.0860 C.3 1 noname -0.0431 31 C23 -7.3032 9.8807 4.7903 C.2 1 noname 0.1405 32 C24 4.1004 7.9236 1.7858 C.3 1 noname 0.0121 33 C25 -5.8022 6.7014 0.3304 C.3 1 noname 0.0602 34 C26 -6.7044 9.1331 0.5682 C.3 1 noname -0.0565 35 C27 -4.4997 6.4923 -0.4389 C.3 1 noname -0.0258 36 O7 -7.9710 9.9674 5.8434 O.2 1 noname -0.2548 37 C28 -7.5569 10.8026 3.6870 C.3 1 noname 0.0221 38 C29 4.5962 8.6012 0.5068 C.3 1 noname -0.0246 39 C30 3.7358 8.9907 2.8198 C.3 1 noname -0.0246 40 O8 -6.8759 6.5292 -0.5986 O.3 1 noname -0.3924 41 C31 5.8309 9.4473 0.8236 C.3 1 noname -0.0006 42 C32 4.9705 9.8368 3.1366 C.3 1 noname -0.0006 43 N3 5.8751 10.2004 2.0625 N.3 1 noname -0.3061 44 C33 7.2466 10.2265 2.5683 C.3 1 noname -0.0133 45 H1 -2.8518 8.7583 6.6800 H 1 noname 0.0643 46 H2 -0.3077 6.0440 4.1410 H 1 noname 0.0756 47 H3 -1.1614 9.5605 5.2763 H 1 noname 0.0450 48 H4 -5.0482 9.1484 7.2294 H 1 noname 0.0594 49 H5 -5.5077 7.5146 6.4024 H 1 noname 0.0594 50 H6 -3.5990 10.6825 6.3672 H 1 noname 0.0241 51 H7 -2.8167 11.3601 4.9191 H 1 noname 0.0241 52 H8 -4.5685 11.0446 4.9191 H 1 noname 0.0241 53 H9 -0.1960 8.4529 1.3576 H 1 noname 0.0447 54 H10 1.0758 9.0665 2.6107 H 1 noname 0.0447 55 H11 0.9504 5.4918 3.8124 H 1 noname 0.0447 56 H12 0.7783 5.3488 1.9378 H 1 noname 0.0447 57 H13 -5.8403 9.8597 3.2010 H 1 noname 0.0658 58 H14 -5.2541 7.3718 9.9722 H 1 noname 0.0529 59 H15 -6.2418 8.1756 8.7285 H 1 noname 0.0529 60 H16 -6.0805 6.4030 8.7285 H 1 noname 0.0529 61 H17 1.3935 7.4188 0.1245 H 1 noname 0.0444 62 H18 2.3300 8.9443 0.7248 H 1 noname 0.0444 63 H19 2.8861 6.8144 3.5320 H 1 noname 0.0444 64 H20 3.1056 5.2886 2.4419 H 1 noname 0.0444 65 H21 -4.2337 9.5662 0.4452 H 1 noname 0.0360 66 H22 -5.5437 6.8065 2.8446 H 1 noname 0.0303 67 H23 -7.1883 7.7094 2.6340 H 1 noname 0.0303 68 H24 -3.1037 8.0343 -0.7883 H 1 noname 0.0274 69 H25 -2.8392 6.9906 0.7625 H 1 noname 0.0274 70 H26 4.8581 7.2472 2.1815 H 1 noname 0.0468 71 H27 -6.0475 5.9344 1.0649 H 1 noname 0.0606 72 H28 -7.1707 9.6468 1.4089 H 1 noname 0.0237 73 H29 -6.1563 9.8534 -0.0390 H 1 noname 0.0237 74 H30 -7.4743 8.6571 -0.0390 H 1 noname 0.0237 75 H31 -4.6963 6.7336 -1.4835 H 1 noname 0.0293 76 H32 -4.1172 5.5077 -0.1697 H 1 noname 0.0293 77 H33 -7.7655 10.2351 2.7800 H 1 noname 0.0336 78 H34 -8.4147 11.4304 3.9281 H 1 noname 0.0336 79 H35 -6.6800 11.4304 3.5291 H 1 noname 0.0336 80 H36 4.9229 7.8065 -0.1640 H 1 noname 0.0295 81 H37 3.8135 9.2918 0.1929 H 1 noname 0.0295 82 H38 3.0128 9.6543 2.3456 H 1 noname 0.0295 83 H39 3.4721 8.4634 3.7366 H 1 noname 0.0295 84 H40 -7.6966 6.3976 -0.1183 H 1 noname 0.2104 85 H41 6.6557 8.7421 0.9255 H 1 noname 0.0431 86 H42 5.8662 10.2199 0.0554 H 1 noname 0.0431 87 H43 4.5906 10.7974 3.4847 H 1 noname 0.0431 88 H44 5.5889 9.2250 3.7934 H 1 noname 0.0431 89 H45 7.2320 10.2262 3.6582 H 1 noname 0.0394 90 H46 7.7821 9.3466 2.2119 H 1 noname 0.0394 91 H47 7.7482 11.1262 2.2119 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 33 35 1 45 38 41 1 46 39 42 1 47 41 43 1 48 42 43 1 49 43 44 1 50 5 45 1 51 6 46 1 52 7 47 1 53 9 48 1 54 9 49 1 55 13 50 1 56 13 51 1 57 13 52 1 58 15 53 1 59 15 54 1 60 16 55 1 61 16 56 1 62 20 57 1 63 21 58 1 64 21 59 1 65 21 60 1 66 22 61 1 67 22 62 1 68 23 63 1 69 23 64 1 70 25 65 1 71 27 66 1 72 27 67 1 73 30 68 1 74 30 69 1 75 32 70 1 76 33 71 1 77 34 72 1 78 34 73 1 79 34 74 1 80 35 75 1 81 35 76 1 82 37 77 1 83 37 78 1 84 37 79 1 85 38 80 1 86 38 81 1 87 39 82 1 88 39 83 1 89 40 84 1 90 41 85 1 91 41 86 1 92 42 87 1 93 42 88 1 94 44 89 1 95 44 90 1 96 44 91 1 @SUBSTRUCTURE 1 noname 1