@MOLECULE DB01887 85 89 1 SMALL USER_CHARGES @ATOM 1 O1 9.7423 -5.2549 -6.1487 O.3 1 noname -0.3734 2 C1 10.6573 -5.2287 -5.0558 C.3 1 noname 0.0829 3 C2 8.5751 -4.6145 -5.6575 C.3 1 noname 0.0698 4 C3 10.2777 -4.0186 -4.2033 C.3 1 noname 0.0005 5 C4 10.4995 -6.5056 -4.2279 C.3 1 noname 0.0695 6 C5 9.1640 -3.3601 -5.0091 C.3 1 noname 0.0785 7 O2 10.7696 -7.6355 -5.0443 O.3 1 noname -0.3935 8 N1 8.2363 -2.6925 -4.2158 N.2 1 noname -0.2158 9 C6 7.2922 -2.0560 -4.7909 C.2 1 noname 0.0355 10 O3 7.2627 -1.9827 -6.1085 O.3 1 noname -0.2566 11 C7 6.2676 -1.4221 -4.0261 C.3 1 noname 0.1499 12 O4 5.0209 -2.1257 -4.2661 O.3 1 noname -0.3621 13 C8 6.2196 0.0570 -4.4915 C.3 1 noname 0.1169 14 C9 4.8796 -3.3856 -3.5684 C.3 1 noname 0.0729 15 O5 7.5042 0.6827 -4.3988 O.3 1 noname -0.3870 16 C10 5.1664 0.8612 -3.6928 C.3 1 noname 0.1169 17 C11 3.5885 -3.9823 -3.8980 C.2 1 noname -0.0436 18 O6 5.5085 0.8458 -2.3104 O.3 1 noname -0.3870 19 C12 4.9944 2.3154 -4.2064 C.3 1 noname 0.1500 20 C13 3.5351 -5.2311 -4.5062 C.2 1 noname -0.0498 21 C14 2.4129 -3.3018 -3.6035 C.2 1 noname -0.0498 22 O7 4.6020 2.2788 -5.5853 O.3 1 noname -0.3621 23 C15 3.9872 2.9832 -3.4093 C.2 1 noname 0.0371 24 C16 2.3059 -5.7992 -4.8199 C.2 1 noname -0.0586 25 C17 1.1837 -3.8699 -3.9173 C.2 1 noname -0.0586 26 C18 4.8580 3.5355 -6.2339 C.3 1 noname 0.0729 27 O8 3.3074 2.3142 -2.4968 O.3 1 noname -0.2564 28 N2 3.7627 4.2283 -3.5984 N.2 1 noname -0.2122 29 C19 1.1302 -5.1186 -4.5255 C.2 1 noname -0.0611 30 C20 4.3382 3.5258 -7.6033 C.2 1 noname -0.0436 31 C21 2.7860 4.9167 -2.9135 C.3 1 noname 0.1040 32 C22 5.1177 2.8589 -8.5993 C.2 1 noname -0.0498 33 C23 3.1147 4.1869 -7.9659 C.2 1 noname -0.0498 34 C24 3.3189 6.0914 -2.2159 C.2 1 noname -0.0374 35 C25 1.6868 5.5075 -3.8382 C.3 1 noname 0.0847 36 C26 4.6941 2.8630 -9.9697 C.2 1 noname -0.0586 37 C27 2.6800 4.1867 -9.3391 C.2 1 noname -0.0586 38 C28 2.6968 7.2798 -2.6683 C.2 1 noname -0.0411 39 C29 4.3046 6.1061 -1.1856 C.2 1 noname -0.0476 40 O9 1.7212 5.0968 -5.2018 O.3 1 noname -0.3901 41 C30 1.7519 7.0455 -3.7637 C.3 1 noname 0.0011 42 C31 3.4844 3.5320 -10.3198 C.2 1 noname -0.0611 43 C32 2.9803 8.5486 -2.0780 C.2 1 noname -0.0528 44 C33 4.5998 7.3662 -0.5876 C.2 1 noname -0.0579 45 C34 3.9281 8.5616 -1.0184 C.2 1 noname -0.0593 46 H1 11.6659 -5.1640 -5.4640 H 1 noname 0.0628 47 H2 7.9733 -4.3296 -6.5205 H 1 noname 0.0589 48 H3 8.1517 -5.2580 -4.8863 H 1 noname 0.0589 49 H4 9.8492 -4.3827 -3.2695 H 1 noname 0.0316 50 H5 11.1285 -3.3375 -4.1835 H 1 noname 0.0316 51 H6 11.2744 -6.5088 -3.4613 H 1 noname 0.0590 52 H7 9.4512 -6.5962 -3.9435 H 1 noname 0.0590 53 H8 9.4354 -2.5209 -5.6496 H 1 noname 0.0577 54 H9 10.9515 -8.3963 -4.4878 H 1 noname 0.2101 55 H10 7.2544 -2.8687 -6.4781 H 1 noname 0.2196 56 H11 6.4638 -1.5250 -2.9588 H 1 noname 0.0722 57 H12 5.9997 0.0957 -5.5584 H 1 noname 0.0661 58 H13 5.6471 -4.0499 -3.9657 H 1 noname 0.0618 59 H14 4.8589 -3.1520 -2.5039 H 1 noname 0.0618 60 H15 7.7386 0.7969 -3.4749 H 1 noname 0.2107 61 H16 4.2001 0.3600 -3.7481 H 1 noname 0.0661 62 H17 5.5831 -0.0627 -2.0093 H 1 noname 0.2107 63 H18 5.8988 2.9218 -4.1561 H 1 noname 0.0722 64 H19 4.4570 -5.7648 -4.7371 H 1 noname 0.0626 65 H20 2.4548 -2.3226 -3.1266 H 1 noname 0.0626 66 H21 2.2639 -6.7784 -5.2969 H 1 noname 0.0622 67 H22 0.2618 -3.3362 -3.6864 H 1 noname 0.0622 68 H23 4.2864 4.2832 -5.6840 H 1 noname 0.0618 69 H24 5.9419 3.6240 -6.3079 H 1 noname 0.0618 70 H25 3.5885 2.5909 -1.6216 H 1 noname 0.2196 71 H26 0.1663 -5.5642 -4.7716 H 1 noname 0.0622 72 H27 2.4817 4.1179 -2.2372 H 1 noname 0.0630 73 H28 6.0363 2.3465 -8.3135 H 1 noname 0.0626 74 H29 2.5187 4.6867 -7.2023 H 1 noname 0.0626 75 H30 0.7282 5.0783 -3.5467 H 1 noname 0.0629 76 H31 5.2853 2.3631 -10.7369 H 1 noname 0.0622 77 H32 1.7519 4.6770 -9.6330 H 1 noname 0.0622 78 H33 4.8103 5.1940 -0.8690 H 1 noname 0.0626 79 H34 1.7224 4.1379 -5.2473 H 1 noname 0.2105 80 H35 2.2110 7.4241 -4.6769 H 1 noname 0.0343 81 H36 0.7814 7.4248 -3.4438 H 1 noname 0.0343 82 H37 3.1668 3.5432 -11.3625 H 1 noname 0.0622 83 H38 2.4962 9.4634 -2.4199 H 1 noname 0.0625 84 H39 5.3456 7.4161 0.2058 H 1 noname 0.0622 85 H40 4.1446 9.5092 -0.5252 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 6 1 7 5 7 1 8 6 8 1 9 8 9 2 10 9 10 1 11 9 11 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 16 18 1 19 16 19 1 20 17 20 2 21 17 21 1 22 19 22 1 23 19 23 1 24 20 24 1 25 21 25 2 26 22 26 1 27 23 27 1 28 23 28 2 29 24 29 2 30 25 29 1 31 26 30 1 32 31 28 1 33 30 32 2 34 30 33 1 35 31 34 1 36 31 35 1 37 32 36 1 38 33 37 2 39 34 38 2 40 34 39 1 41 35 40 1 42 35 41 1 43 36 42 2 44 37 42 1 45 38 43 1 46 38 41 1 47 39 44 2 48 43 45 2 49 44 45 1 50 2 46 1 51 3 47 1 52 3 48 1 53 4 49 1 54 4 50 1 55 5 51 1 56 5 52 1 57 6 53 1 58 7 54 1 59 10 55 1 60 11 56 1 61 13 57 1 62 14 58 1 63 14 59 1 64 15 60 1 65 16 61 1 66 18 62 1 67 19 63 1 68 20 64 1 69 21 65 1 70 24 66 1 71 25 67 1 72 26 68 1 73 26 69 1 74 27 70 1 75 29 71 1 76 31 72 1 77 32 73 1 78 33 74 1 79 35 75 1 80 36 76 1 81 37 77 1 82 39 78 1 83 40 79 1 84 41 80 1 85 41 81 1 86 42 82 1 87 43 83 1 88 44 84 1 89 45 85 1 @SUBSTRUCTURE 1 noname 1