@MOLECULE 178231 82 88 1 SMALL USER_CHARGES @ATOM 1 O1 6.1103 0.1622 -4.0825 O.2 1 noname -0.2881 2 C1 5.8366 1.3653 -4.2829 C.2 1 noname 0.0391 3 N1 6.4418 2.1386 -5.3950 N.3 1 noname -0.0583 4 C2 4.8745 2.1213 -3.4141 C.2 1 noname 0.0420 5 C3 7.5994 3.1225 -5.2679 C.3 1 noname 0.0219 6 C4 5.5823 2.1339 -6.6051 C.3 1 noname 0.0357 7 C5 3.6721 2.5684 -4.0367 C.2 1 noname 0.1076 8 C6 5.0605 2.3872 -2.0043 C.2 1 noname 0.0738 9 C7 7.1908 4.6393 -5.3119 C.3 1 noname -0.0133 10 C8 8.8144 2.7844 -4.3146 C.3 1 noname -0.0133 11 C9 4.2158 2.8558 -6.4158 C.3 1 noname 0.0843 12 O2 3.3415 2.3285 -5.3731 O.3 1 noname -0.2253 13 N2 2.7281 3.1809 -3.2645 N.2 1 noname -0.2069 14 N3 4.0541 3.0249 -1.3733 N.2 1 noname -0.2356 15 C10 6.1661 2.0350 -1.1282 C.2 1 noname -0.0273 16 C11 8.1718 5.6294 -4.6018 C.3 1 noname 0.0482 17 C12 9.0267 3.7818 -3.1200 C.3 1 noname 0.0482 18 C13 3.4634 2.8810 -7.7477 C.3 1 noname -0.0342 19 C14 4.5687 4.2750 -5.9661 C.3 1 noname -0.0342 20 C15 2.8773 3.4085 -1.9254 C.2 1 noname 0.1041 21 C16 6.3416 2.4433 0.2580 C.2 1 noname -0.0200 22 C17 7.1627 1.2056 -1.7139 C.2 1 noname -0.0200 23 O3 8.5646 5.1580 -3.2821 O.3 1 noname -0.3811 24 N4 1.8968 3.9839 -1.1397 N.3 1 noname -0.0527 25 C18 7.5371 2.0838 0.9681 C.2 1 noname -0.0248 26 C19 8.3408 0.8366 -1.0733 C.2 1 noname -0.0248 27 C20 1.1009 5.0816 -1.7039 C.3 1 noname 0.0325 28 C21 1.7210 3.5036 0.2436 C.3 1 noname 0.0325 29 C22 8.5303 1.3184 0.2688 C.2 1 noname -0.0064 30 C23 0.4740 5.9924 -0.5834 C.3 1 noname 0.0713 31 C24 1.0374 4.5828 1.1612 C.3 1 noname 0.0713 32 N5 9.6976 1.0870 0.9508 N.3 1 noname -0.1235 33 O4 1.2930 5.8990 0.6095 O.3 1 noname -0.3721 34 C25 -0.8737 5.4433 -0.0795 C.3 1 noname -0.0229 35 C26 -0.4982 4.5104 1.0923 C.3 1 noname -0.0229 36 C27 10.9292 1.0482 0.2671 C.2 1 noname 0.1267 37 O5 10.9786 1.5652 -0.8699 O.2 1 noname -0.2530 38 N6 12.0891 0.4776 0.7656 N.3 1 noname -0.0931 39 C28 13.2670 0.9267 0.2826 C.2 1 noname 0.0536 40 N7 14.3823 0.5214 0.8765 N.2 1 noname -0.2856 41 C29 13.6355 1.8210 -0.7369 C.2 1 noname 0.0229 42 N8 15.4046 1.0351 0.2729 N.3 1 noname -0.0219 43 C30 15.0210 1.8374 -0.7307 C.2 1 noname -0.0641 44 C31 16.7468 0.7841 0.6244 C.3 1 noname -0.0381 45 H1 8.0349 2.8809 -6.2375 H 1 noname 0.0474 46 H2 6.1395 2.7072 -7.3460 H 1 noname 0.0465 47 H3 5.3587 1.0823 -6.7851 H 1 noname 0.0465 48 H4 7.2142 4.9170 -6.3657 H 1 noname 0.0306 49 H5 6.2584 4.7062 -4.7513 H 1 noname 0.0306 50 H6 8.5688 1.8280 -3.8530 H 1 noname 0.0306 51 H7 9.7078 2.8780 -4.9321 H 1 noname 0.0306 52 H8 9.0961 5.6464 -5.1794 H 1 noname 0.0566 53 H9 7.6272 6.5555 -4.4175 H 1 noname 0.0566 54 H10 8.4198 3.4082 -2.2952 H 1 noname 0.0566 55 H11 10.1043 3.8911 -2.9977 H 1 noname 0.0566 56 H12 3.2764 1.8594 -8.0788 H 1 noname 0.0260 57 H13 2.5140 3.4007 -7.6190 H 1 noname 0.0260 58 H14 4.0638 3.4007 -8.4944 H 1 noname 0.0260 59 H15 4.5797 4.3190 -4.8771 H 1 noname 0.0260 60 H16 5.5527 4.5438 -6.3505 H 1 noname 0.0260 61 H17 3.8253 4.9734 -6.3505 H 1 noname 0.0260 62 H18 5.5721 3.0227 0.7682 H 1 noname 0.0630 63 H19 7.0130 0.8260 -2.7246 H 1 noname 0.0630 64 H20 7.6860 2.3825 2.0058 H 1 noname 0.0639 65 H21 9.0685 0.2105 -1.5897 H 1 noname 0.0639 66 H22 1.8148 5.6900 -2.2591 H 1 noname 0.0462 67 H23 0.2787 4.5929 -2.2266 H 1 noname 0.0462 68 H24 1.0342 2.6607 0.1650 H 1 noname 0.0462 69 H25 2.7322 3.3493 0.6200 H 1 noname 0.0462 70 H26 0.4096 7.0126 -0.9619 H 1 noname 0.0616 71 H27 1.4296 4.4747 2.1724 H 1 noname 0.0616 72 H28 9.6506 0.9461 1.9498 H 1 noname 0.1385 73 H29 -1.4423 6.2793 0.3278 H 1 noname 0.0294 74 H30 -1.3002 4.8290 -0.8725 H 1 noname 0.0294 75 H31 -0.7716 3.4933 0.8117 H 1 noname 0.0294 76 H32 -0.8938 4.9479 2.0089 H 1 noname 0.0294 77 H33 12.0763 -0.2500 1.4660 H 1 noname 0.1401 78 H34 12.9797 2.3872 -1.3983 H 1 noname 0.0670 79 H35 15.6895 2.3836 -1.3962 H 1 noname 0.0809 80 H36 16.8409 0.7665 1.7102 H 1 noname 0.0453 81 H37 17.0550 -0.1790 0.2173 H 1 noname 0.0453 82 H38 17.3822 1.5707 0.2173 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 2 14 8 15 1 15 9 16 1 16 10 17 1 17 11 18 1 18 11 19 1 19 11 12 1 20 13 20 2 21 14 20 1 22 15 21 2 23 15 22 1 24 16 23 1 25 17 23 1 26 20 24 1 27 21 25 1 28 22 26 2 29 24 27 1 30 24 28 1 31 25 29 2 32 26 29 1 33 27 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 32 36 1 41 34 35 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 42 44 1 50 42 43 1 51 5 45 1 52 6 46 1 53 6 47 1 54 9 48 1 55 9 49 1 56 10 50 1 57 10 51 1 58 16 52 1 59 16 53 1 60 17 54 1 61 17 55 1 62 18 56 1 63 18 57 1 64 18 58 1 65 19 59 1 66 19 60 1 67 19 61 1 68 21 62 1 69 22 63 1 70 25 64 1 71 26 65 1 72 27 66 1 73 27 67 1 74 28 68 1 75 28 69 1 76 30 70 1 77 31 71 1 78 32 72 1 79 34 73 1 80 34 74 1 81 35 75 1 82 35 76 1 83 38 77 1 84 41 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 44 82 1 @SUBSTRUCTURE 1 noname 1