@MOLECULE DB02629 88 93 1 SMALL USER_CHARGES @ATOM 1 F1 5.4118 -4.3262 -0.0635 F 1 noname -0.1628 2 C1 6.0430 -5.2998 0.5249 C.2 1 noname 0.0340 3 C2 6.3187 -5.2398 1.9324 C.2 1 noname 0.0082 4 C3 6.4697 -6.4418 -0.2237 C.2 1 noname -0.0057 5 C4 7.0087 -6.3008 2.6107 C.2 1 noname -0.0333 6 C5 5.8769 -4.0707 2.6978 C.3 1 noname 0.0757 7 C6 7.1639 -7.4927 0.4594 C.2 1 noname -0.0446 8 C7 7.4417 -7.4430 1.8644 C.2 1 noname -0.0612 9 O1 6.7624 -2.9608 2.4896 O.3 1 noname -0.3620 10 C8 6.3270 -1.8300 3.2501 C.3 1 noname 0.1500 11 C9 6.7427 -1.9731 4.6399 C.2 1 noname 0.0371 12 C10 6.8380 -0.5269 2.5813 C.3 1 noname 0.1169 13 O2 6.1887 -2.9437 5.3424 O.3 1 noname -0.2564 14 N1 7.6022 -1.2329 5.2337 N.2 1 noname -0.2122 15 O3 6.3664 0.5463 3.3929 O.3 1 noname -0.3870 16 C11 6.3653 -0.3115 1.1193 C.3 1 noname 0.1169 17 C12 7.9175 -1.4216 6.5623 C.3 1 noname 0.1040 18 O4 4.9577 -0.0794 1.0750 O.3 1 noname -0.3870 19 C13 7.1127 0.8383 0.3721 C.3 1 noname 0.1500 20 C14 9.3575 -1.6253 6.7309 C.2 1 noname -0.0374 21 C15 7.6125 -0.1882 7.4584 C.3 1 noname 0.0847 22 O5 6.6890 0.9736 -0.9771 O.3 1 noname -0.3620 23 C16 6.8059 2.0729 1.0329 C.2 1 noname 0.0371 24 C17 9.9328 -0.5952 7.5127 C.2 1 noname -0.0411 25 C18 10.1481 -2.6930 6.2015 C.2 1 noname -0.0476 26 O6 6.8356 0.8190 6.8160 O.3 1 noname -0.3901 27 C19 8.9544 0.4020 7.9354 C.3 1 noname 0.0011 28 C20 7.3759 0.0547 -1.8310 C.3 1 noname 0.0757 29 O7 5.6866 2.0636 1.7326 O.3 1 noname -0.2564 30 N2 7.4399 3.1775 1.0534 N.2 1 noname -0.2122 31 C21 11.3257 -0.5689 7.8108 C.2 1 noname -0.0528 32 C22 11.5428 -2.6795 6.5029 C.2 1 noname -0.0579 33 C23 6.8510 0.2453 -3.1850 C.2 1 noname 0.0082 34 C24 6.8674 4.0389 1.9801 C.3 1 noname 0.1040 35 C25 12.1194 -1.6372 7.2943 C.2 1 noname -0.0593 36 C26 7.2946 1.3726 -3.9562 C.2 1 noname 0.0340 37 C27 5.8839 -0.6837 -3.6975 C.2 1 noname -0.0333 38 C28 7.3623 3.9791 3.3644 C.2 1 noname -0.0374 39 C29 7.0291 5.5519 1.7740 C.3 1 noname 0.0847 40 F2 8.1761 2.1961 -3.4690 F 1 noname -0.1628 41 C30 6.7575 1.5809 -5.2653 C.2 1 noname -0.0057 42 C31 5.3412 -0.4768 -5.0057 C.2 1 noname -0.0612 43 C32 7.0504 5.1872 4.0175 C.2 1 noname -0.0411 44 C33 8.1480 2.9738 3.9921 C.2 1 noname -0.0476 45 O8 8.4187 5.9074 1.6492 O.3 1 noname -0.3901 46 C34 6.4166 6.1132 3.0800 C.3 1 noname 0.0011 47 C35 5.7876 0.6531 -5.7659 C.2 1 noname -0.0446 48 C36 7.4744 5.4616 5.3398 C.2 1 noname -0.0528 49 C37 8.5984 3.2279 5.3231 C.2 1 noname -0.0579 50 C38 8.2615 4.4485 5.9880 C.2 1 noname -0.0593 51 H1 6.2699 -6.5099 -1.2930 H 1 noname 0.0653 52 H2 7.2020 -6.2397 3.6817 H 1 noname 0.0627 53 H3 4.9130 -3.7698 2.2875 H 1 noname 0.0619 54 H4 5.9626 -4.3323 3.7525 H 1 noname 0.0619 55 H5 7.4928 -8.3617 -0.1105 H 1 noname 0.0623 56 H6 7.9722 -8.2584 2.3560 H 1 noname 0.0622 57 H7 5.2377 -1.8532 3.2817 H 1 noname 0.0722 58 H8 7.9279 -0.5162 2.5676 H 1 noname 0.0661 59 H9 6.2932 -2.7606 6.2790 H 1 noname 0.2196 60 H10 6.4678 0.3155 4.3192 H 1 noname 0.2107 61 H11 6.5159 -1.2474 0.5812 H 1 noname 0.0661 62 H12 7.3187 -2.3117 6.7552 H 1 noname 0.0630 63 H13 4.6144 -0.0228 1.9697 H 1 noname 0.2107 64 H14 8.1899 0.6777 0.3291 H 1 noname 0.0722 65 H15 6.9446 -0.4677 8.2732 H 1 noname 0.0629 66 H16 9.7066 -3.4833 5.5942 H 1 noname 0.0626 67 H17 6.4120 1.3683 7.4797 H 1 noname 0.2105 68 H18 9.1584 1.3130 7.3727 H 1 noname 0.0343 69 H19 8.9633 0.4211 9.0252 H 1 noname 0.0343 70 H20 8.4243 0.3530 -1.8380 H 1 noname 0.0619 71 H21 7.0966 -0.9477 -1.5064 H 1 noname 0.0619 72 H22 5.8950 2.0653 2.6697 H 1 noname 0.2196 73 H23 11.7639 0.2317 8.4065 H 1 noname 0.0625 74 H24 12.1785 -3.4788 6.1222 H 1 noname 0.0622 75 H25 5.9017 3.5738 1.7824 H 1 noname 0.0630 76 H26 13.1879 -1.6574 7.5088 H 1 noname 0.0622 77 H27 5.5648 -1.5373 -3.0995 H 1 noname 0.0627 78 H28 6.6177 5.9504 0.8466 H 1 noname 0.0629 79 H29 7.0807 2.4291 -5.8688 H 1 noname 0.0653 80 H30 4.6026 -1.1661 -5.4150 H 1 noname 0.0622 81 H31 8.3947 2.0469 3.4744 H 1 noname 0.0626 82 H32 8.8035 6.0058 2.5232 H 1 noname 0.2105 83 H33 6.8037 7.1142 3.2707 H 1 noname 0.0343 84 H34 5.3416 5.9331 3.0926 H 1 noname 0.0343 85 H35 5.3740 0.8126 -6.7617 H 1 noname 0.0623 86 H36 7.2102 6.3986 5.8302 H 1 noname 0.0625 87 H37 9.2055 2.4825 5.8368 H 1 noname 0.0622 88 H38 8.6111 4.6095 7.0078 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 10 9 1 11 10 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 1 16 12 16 1 17 17 14 1 18 16 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 23 1 24 20 24 2 25 20 25 1 26 21 26 1 27 21 27 1 28 22 28 1 29 23 29 1 30 23 30 2 31 24 31 1 32 24 27 1 33 25 32 2 34 28 33 1 35 34 30 1 36 31 35 2 37 32 35 1 38 33 36 2 39 33 37 1 40 34 38 1 41 34 39 1 42 36 40 1 43 36 41 1 44 37 42 2 45 38 43 2 46 38 44 1 47 39 45 1 48 39 46 1 49 41 47 2 50 42 47 1 51 43 48 1 52 43 46 1 53 44 49 2 54 48 50 2 55 49 50 1 56 4 51 1 57 5 52 1 58 6 53 1 59 6 54 1 60 7 55 1 61 8 56 1 62 10 57 1 63 12 58 1 64 13 59 1 65 15 60 1 66 16 61 1 67 17 62 1 68 18 63 1 69 19 64 1 70 21 65 1 71 25 66 1 72 26 67 1 73 27 68 1 74 27 69 1 75 28 70 1 76 28 71 1 77 29 72 1 78 31 73 1 79 32 74 1 80 34 75 1 81 35 76 1 82 37 77 1 83 39 78 1 84 41 79 1 85 42 80 1 86 44 81 1 87 45 82 1 88 46 83 1 89 46 84 1 90 47 85 1 91 48 86 1 92 49 87 1 93 50 88 1 @SUBSTRUCTURE 1 noname 1