@MOLECULE 71587091 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6656 1.3315 0.6153 O.3 1 noname -0.2874 2 O2 -1.4762 1.6661 -1.4854 O.3 1 noname -0.2056 3 O3 -1.1125 -0.4788 -2.0682 O.2 1 noname -0.2494 4 O4 4.1796 0.9877 -0.9953 O.3 1 noname -0.2211 5 O5 2.0537 1.4499 -1.5780 O.2 1 noname -0.2623 6 N1 -3.2958 -3.1146 1.4233 N.2 1 noname -0.2233 7 N2 -0.5020 -3.7418 0.4868 N.2 1 noname -0.2266 8 N3 -0.7661 -6.0774 2.1802 N.3 1 noname -0.0414 9 N4 -3.5807 -5.3704 2.8896 N.2 1 noname -0.2295 10 C1 -1.6964 -0.1222 0.2521 C.3 1 noname 0.1210 11 C2 -1.5775 -1.5902 0.4055 C.2 1 noname 0.0451 12 C3 -3.6588 -0.9927 1.0071 C.2 1 noname 0.0318 13 C4 -2.7931 -1.9952 0.9213 C.2 1 noname 0.0401 14 C5 -3.0817 0.1479 0.6352 C.2 1 noname -0.0033 15 C6 -0.4804 -2.4360 0.1804 C.2 1 noname 0.0303 16 C7 -4.8389 -1.4426 1.5207 C.2 1 noname 0.0239 17 C8 -4.5252 -2.7709 1.8593 C.2 1 noname 0.0233 18 C9 0.7727 -2.1084 -0.3362 C.2 1 noname 0.0091 19 C10 1.5124 -3.2911 -0.3204 C.2 1 noname 0.0111 20 C11 -1.4087 0.3522 -1.1827 C.2 1 noname 0.1463 21 C12 0.7050 -4.2720 0.2621 C.2 1 noname 0.0153 22 C13 -6.0769 -0.7437 1.6752 C.3 1 noname -0.0369 23 C14 -5.2934 -3.6207 2.6654 C.2 1 noname 0.0269 24 C15 1.1218 -5.5291 0.7229 C.2 1 noname -0.0039 25 C16 0.4334 -6.3436 1.6350 C.2 1 noname -0.0694 26 C17 -4.7834 -4.8279 3.1771 C.2 1 noname 0.0204 27 C18 0.9556 -7.5078 2.1922 C.2 1 noname -0.0241 28 C19 1.1790 -0.9141 -0.7573 C.2 1 noname 0.0056 29 C20 2.8451 -3.4667 -0.8081 C.3 1 noname -0.0370 30 C21 -1.0641 -7.0534 3.0524 C.2 1 noname -0.0678 31 C22 -0.0062 -7.9531 3.1009 C.2 1 noname -0.0329 32 C23 -5.3990 -5.5803 4.1690 C.2 1 noname -0.0032 33 C24 -3.3924 -6.4172 3.7017 C.2 1 noname 0.0151 34 C25 -4.5013 -6.5893 4.5206 C.2 1 noname 0.0093 35 C26 -2.2425 -7.2048 3.7898 C.2 1 noname -0.0023 36 C27 2.2402 -8.1323 1.8895 C.3 1 noname -0.0375 37 C28 -4.6854 -7.5953 5.5200 C.3 1 noname -0.0370 38 C29 2.4619 -0.5764 -0.6617 C.2 1 noname 0.0612 39 C30 0.0767 -9.0601 3.8866 C.2 1 noname -0.0546 40 C31 -6.6087 -5.3786 4.6837 C.2 1 noname -0.0486 41 C32 -0.6556 2.2009 -2.5135 C.3 1 noname 0.0453 42 C33 2.8775 0.6449 -1.0923 C.2 1 noname 0.0915 43 C34 1.2633 -9.4919 4.3042 C.2 1 noname -0.0814 44 C35 -7.3174 -6.4075 5.1397 C.2 1 noname -0.0805 45 H1 -1.0129 0.3555 0.9612 H 1 noname 0.0533 46 H2 -6.4306 -0.4112 0.6993 H 1 noname 0.0280 47 H3 -6.8160 -1.4084 2.1225 H 1 noname 0.0280 48 H4 -5.9276 0.1212 2.3216 H 1 noname 0.0280 49 H5 -6.2247 -3.3637 2.8819 H 1 noname 0.0668 50 H6 1.9810 -5.8739 0.3723 H 1 noname 0.0662 51 H7 2.8471 -4.2182 -1.5977 H 1 noname 0.0280 52 H8 3.2141 -2.5212 -1.2056 H 1 noname 0.0280 53 H9 3.4901 -3.7946 0.0071 H 1 noname 0.0280 54 H10 0.5266 -0.2765 -1.1419 H 1 noname 0.0631 55 H11 -1.3227 -5.3093 1.9775 H 1 noname 0.1342 56 H12 -2.2639 -7.9485 4.4430 H 1 noname 0.0662 57 H13 2.2761 -8.3954 0.8323 H 1 noname 0.0280 58 H14 2.3574 -9.0329 2.4923 H 1 noname 0.0280 59 H15 3.0461 -7.4348 2.1179 H 1 noname 0.0280 60 H16 -4.6340 -8.5809 5.0573 H 1 noname 0.0280 61 H17 -5.6597 -7.4654 5.9912 H 1 noname 0.0280 62 H18 -3.9027 -7.5065 6.2734 H 1 noname 0.0280 63 H19 3.1143 -1.2140 -0.2771 H 1 noname 0.0686 64 H20 -0.7463 -9.5446 4.1476 H 1 noname 0.0623 65 H21 -6.9815 -4.4625 4.7274 H 1 noname 0.0623 66 H22 -0.8477 3.2691 -2.6131 H 1 noname 0.0536 67 H23 -0.8819 1.7016 -3.4557 H 1 noname 0.0536 68 H24 0.3929 2.0423 -2.2610 H 1 noname 0.0536 69 H25 2.0862 -9.0074 4.0432 H 1 noname 0.0538 70 H26 1.3236 -10.2977 4.8761 H 1 noname 0.0538 71 H27 -6.9446 -7.3235 5.0960 H 1 noname 0.0538 72 H28 -8.2179 -6.2573 5.5228 H 1 noname 0.0538 73 H29 -4.5936 1.2431 0.9176 H 1 noname 0.2178 74 H30 4.5733 1.6061 -1.6457 H 1 noname 0.2216 @BOND 1 1 14 1 2 1 73 1 3 2 20 1 4 2 41 1 5 3 20 2 6 4 42 1 7 4 74 1 8 5 42 2 9 6 13 2 10 6 17 1 11 7 15 1 12 7 21 2 13 8 25 1 14 8 30 1 15 8 55 1 16 9 26 1 17 9 33 2 18 10 11 1 19 10 14 1 20 10 20 1 21 10 45 1 22 11 13 1 23 11 15 2 24 12 13 1 25 12 14 2 26 12 16 1 27 15 18 1 28 16 17 2 29 16 22 1 30 17 23 1 31 18 19 2 32 18 28 1 33 19 21 1 34 19 29 1 35 21 24 1 36 22 46 1 37 22 47 1 38 22 48 1 39 23 26 2 40 23 49 1 41 24 25 2 42 24 50 1 43 25 27 1 44 26 32 1 45 27 31 2 46 27 36 1 47 28 38 2 48 28 54 1 49 29 51 1 50 29 52 1 51 29 53 1 52 30 31 1 53 30 35 2 54 31 39 1 55 32 34 2 56 32 40 1 57 33 34 1 58 33 35 1 59 34 37 1 60 35 56 1 61 36 57 1 62 36 58 1 63 36 59 1 64 37 60 1 65 37 61 1 66 37 62 1 67 38 42 1 68 38 63 1 69 39 43 2 70 39 64 1 71 40 44 2 72 40 65 1 73 41 66 1 74 41 67 1 75 41 68 1 76 43 69 1 77 43 70 1 78 44 71 1 79 44 72 1 @SUBSTRUCTURE 1 noname 1