@MOLECULE DB07219 69 71 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7934 -1.4278 -1.7307 O.2 1 noname -0.2473 2 C1 -5.2165 -1.8767 -2.8179 C.2 1 noname 0.1506 3 O2 -4.4128 -2.4926 -3.8190 O.3 1 noname -0.1986 4 C2 -6.6787 -1.8477 -3.2754 C.3 1 noname 0.1030 5 C3 -3.2133 -2.7834 -3.1261 C.3 1 noname 0.0815 6 N1 -7.6329 -1.5793 -2.1920 N.3 1 noname -0.0552 7 C4 -7.0344 -0.8601 -4.3874 C.3 1 noname -0.0263 8 C5 -2.2108 -3.1831 -4.0986 C.2 1 noname -0.0434 9 C6 -7.4249 -1.3650 -0.8857 C.2 1 noname 0.0546 10 C7 -8.8781 -1.6149 -2.9599 C.3 1 noname 0.0068 11 C8 -8.5641 -0.9284 -4.3189 C.3 1 noname -0.0379 12 C9 -1.3772 -2.1585 -4.6436 C.2 1 noname -0.0497 13 C10 -2.1383 -4.5577 -4.4832 C.2 1 noname -0.0497 14 O3 -6.4474 -1.8939 -0.3135 O.2 1 noname -0.2882 15 C11 -8.3398 -0.5139 -0.1307 C.3 1 noname 0.0906 16 C12 -0.4444 -2.5272 -5.6546 C.2 1 noname -0.0585 17 C13 -1.2012 -4.9157 -5.4949 C.2 1 noname -0.0585 18 N2 -7.9151 -0.4418 1.2118 N.3 1 noname -0.0614 19 C14 -8.3492 0.8901 -0.7387 C.3 1 noname -0.0201 20 C15 -0.3714 -3.8980 -6.0787 C.2 1 noname -0.0611 21 C16 -8.7243 -0.8614 2.1940 C.2 1 noname 0.0567 22 C17 -6.9388 1.4803 -0.6810 C.3 1 noname -0.0516 23 C18 -9.3081 1.7821 0.0524 C.3 1 noname -0.0605 24 O4 -9.8557 -1.3167 1.9200 O.2 1 noname -0.2849 25 C19 -8.2844 -0.7869 3.5842 C.3 1 noname 0.1664 26 C20 -6.9482 2.8843 -1.2890 C.3 1 noname -0.0650 27 O5 -9.3083 -1.2862 4.4320 O.3 1 noname -0.3498 28 C21 -8.2453 -2.1943 4.1829 C.3 1 noname 0.1663 29 C22 -7.3407 -2.2107 5.3288 C.2 1 noname 0.0534 30 O6 -7.1612 -3.2697 5.9683 O.2 1 noname -0.2857 31 N3 -6.7028 -1.0906 5.6950 N.3 1 noname -0.0700 32 C23 -5.8292 -1.1065 6.8016 C.3 1 noname 0.0025 33 C24 -5.2363 0.2895 7.0033 C.3 1 noname -0.0430 34 C25 -4.2883 0.2722 8.2041 C.3 1 noname -0.0642 35 H1 -6.8056 -2.8696 -3.6326 H 1 noname 0.0580 36 H2 -2.8788 -1.8483 -2.6768 H 1 noname 0.0624 37 H3 -3.4201 -3.6479 -2.4952 H 1 noname 0.0624 38 H4 -6.7132 0.1370 -4.0863 H 1 noname 0.0288 39 H5 -6.7064 -1.2735 -5.3411 H 1 noname 0.0288 40 H6 -9.0972 -2.6662 -3.1469 H 1 noname 0.0436 41 H7 -9.5943 -0.9969 -2.4184 H 1 noname 0.0436 42 H8 -8.9357 0.0952 -4.2714 H 1 noname 0.0280 43 H9 -8.8981 -1.5930 -5.1156 H 1 noname 0.0280 44 H10 -1.4507 -1.1271 -4.2987 H 1 noname 0.0626 45 H11 -2.7775 -5.3092 -4.0197 H 1 noname 0.0626 46 H12 -9.3263 -0.9772 -0.1156 H 1 noname 0.0569 47 H13 0.2042 -1.7712 -6.0973 H 1 noname 0.0622 48 H14 -1.1203 -5.9536 -5.8177 H 1 noname 0.0622 49 H15 -7.0095 -0.0811 1.4763 H 1 noname 0.1319 50 H16 -8.6776 0.8344 -1.7766 H 1 noname 0.0321 51 H17 0.3323 -4.1733 -6.8643 H 1 noname 0.0622 52 H18 -6.6890 1.5958 0.3737 H 1 noname 0.0267 53 H19 -6.3127 0.8627 -1.3250 H 1 noname 0.0267 54 H20 -9.1467 1.6320 1.1199 H 1 noname 0.0234 55 H21 -9.1241 2.8265 -0.1995 H 1 noname 0.0234 56 H22 -10.3365 1.5232 -0.1995 H 1 noname 0.0234 57 H23 -7.6483 0.0979 3.5590 H 1 noname 0.0735 58 H24 -6.9531 3.6261 -0.4903 H 1 noname 0.0230 59 H25 -6.0591 3.0195 -1.9049 H 1 noname 0.0230 60 H26 -7.8390 3.0076 -1.9049 H 1 noname 0.0230 61 H27 -8.1572 -3.2209 3.8274 H 1 noname 0.0735 62 H28 -6.8758 -0.2570 5.1516 H 1 noname 0.1310 63 H29 -6.4576 -1.3364 7.6620 H 1 noname 0.0432 64 H30 -5.0207 -1.7817 6.5212 H 1 noname 0.0432 65 H31 -4.6274 0.5027 6.1248 H 1 noname 0.0277 66 H32 -6.0643 0.9481 7.2655 H 1 noname 0.0277 67 H33 -4.0703 -0.7594 8.4802 H 1 noname 0.0231 68 H34 -3.3611 0.7819 7.9424 H 1 noname 0.0231 69 H35 -4.7581 0.7819 9.0453 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 21 24 2 26 25 21 1 27 22 26 1 28 25 27 1 29 25 28 1 30 27 28 1 31 28 29 1 32 29 30 2 33 29 31 1 34 31 32 1 35 32 33 1 36 33 34 1 37 4 35 1 38 5 36 1 39 5 37 1 40 7 38 1 41 7 39 1 42 10 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 13 45 1 48 15 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 22 52 1 55 22 53 1 56 23 54 1 57 23 55 1 58 23 56 1 59 25 57 1 60 26 58 1 61 26 59 1 62 26 60 1 63 28 61 1 64 31 62 1 65 32 63 1 66 32 64 1 67 33 65 1 68 33 66 1 69 34 67 1 70 34 68 1 71 34 69 1 @SUBSTRUCTURE 1 noname 1