@MOLECULE 50315462 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 1.8540 -1.5546 -0.1500 O.2 1 noname -0.2792 2 C1 1.3469 -0.4183 -0.2691 C.2 1 noname 0.1082 3 C2 0.2712 0.2289 0.4563 C.2 1 noname 0.0287 4 C3 1.6449 0.6640 -1.1700 C.2 1 noname 0.0598 5 C4 -0.4623 -0.2407 1.5812 C.2 1 noname 0.0574 6 C5 -0.0026 1.4745 -0.1447 C.2 1 noname 0.0608 7 O2 0.8216 1.7293 -1.1699 O.3 1 noname -0.1810 8 C6 2.7481 0.6100 -1.9273 C.2 1 noname 0.0246 9 O3 -0.1828 -1.4229 2.1700 O.3 1 noname -0.2747 10 C7 -1.5112 0.6070 2.0539 C.2 1 noname 0.0003 11 C8 -1.0493 2.3253 0.3085 C.2 1 noname 0.0030 12 C9 3.3009 1.6145 -2.6880 C.2 1 noname -0.0360 13 C10 -1.8034 1.8605 1.4258 C.2 1 noname 0.0353 14 C11 4.3901 1.5312 -3.5570 C.2 1 noname -0.0214 15 C12 2.9796 2.9601 -2.5796 C.2 1 noname -0.0902 16 O4 -2.8145 2.6181 1.9017 O.3 1 noname -0.2805 17 C13 4.7383 2.8517 -3.9388 C.2 1 noname -0.0974 18 C14 5.1341 0.4012 -3.9884 C.2 1 noname -0.0033 19 N1 3.8348 3.6573 -3.3231 N.3 1 noname -0.0632 20 C15 1.8884 3.5162 -1.7848 C.3 1 noname 0.0109 21 C16 5.8771 3.1212 -4.7624 C.2 1 noname -0.0334 22 C17 6.2713 0.6572 -4.8120 C.2 1 noname 0.0096 23 C18 3.6923 5.0458 -3.2668 C.3 1 noname -0.0532 24 C19 6.6391 1.9902 -5.1839 C.2 1 noname -0.0157 25 O5 7.0164 -0.3799 -5.2499 O.3 1 noname -0.2765 26 C20 2.9391 5.5774 -4.4962 C.3 1 noname 0.0146 27 C21 8.0474 -0.6514 -4.3120 C.3 1 noname 0.0423 28 N2 3.1417 7.0043 -4.6536 N.3 1 noname -0.2971 29 C22 2.0477 7.5328 -5.5172 C.3 1 noname 0.0219 30 C23 4.5791 7.3327 -4.9622 C.3 1 noname 0.0219 31 C24 2.5300 8.6867 -6.4576 C.3 1 noname 0.0595 32 C25 4.8123 7.5612 -6.4762 C.3 1 noname 0.0595 33 O6 3.8666 8.5105 -7.0451 O.3 1 noname -0.3786 34 H1 3.2510 -0.3570 -1.9242 H 1 noname 0.0658 35 H2 -0.2073 -1.3190 3.1240 H 1 noname 0.2182 36 H3 -2.1018 0.2903 2.9135 H 1 noname 0.0677 37 H4 -1.2615 3.2798 -0.1733 H 1 noname 0.0678 38 H5 -2.7988 2.6063 2.8615 H 1 noname 0.2181 39 H6 4.8471 -0.6106 -3.7020 H 1 noname 0.0657 40 H7 2.1154 3.4005 -0.7249 H 1 noname 0.0293 41 H8 1.7718 4.5745 -2.0180 H 1 noname 0.0293 42 H9 0.9635 2.9887 -2.0180 H 1 noname 0.0293 43 H10 6.1500 4.1355 -5.0537 H 1 noname 0.0643 44 H11 3.0733 5.2243 -2.3875 H 1 noname 0.0486 45 H12 4.7118 5.4296 -3.3026 H 1 noname 0.0486 46 H13 7.5218 2.1480 -5.8036 H 1 noname 0.0650 47 H14 3.3896 5.1222 -5.3782 H 1 noname 0.0447 48 H15 1.8729 5.4560 -4.3046 H 1 noname 0.0447 49 H16 7.6548 -0.5480 -3.3004 H 1 noname 0.0535 50 H17 8.4128 -1.6680 -4.4578 H 1 noname 0.0535 51 H18 8.8660 0.0533 -4.4578 H 1 noname 0.0535 52 H19 1.7606 6.6986 -6.1574 H 1 noname 0.0454 53 H20 1.3228 7.9652 -4.8276 H 1 noname 0.0454 54 H21 4.7773 8.2834 -4.4673 H 1 noname 0.0454 55 H22 5.1499 6.4457 -4.6873 H 1 noname 0.0454 56 H23 1.8589 8.6915 -7.3164 H 1 noname 0.0579 57 H24 2.6263 9.5770 -5.8362 H 1 noname 0.0579 58 H25 5.7879 8.0347 -6.5858 H 1 noname 0.0579 59 H26 4.6042 6.6183 -6.9819 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 8 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 16 38 1 43 18 39 1 44 20 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1