@MOLECULE DB02432 84 87 1 SMALL USER_CHARGES @ATOM 1 F1 10.5720 11.6288 2.0033 F 1 noname -0.2155 2 C1 10.0652 10.4057 1.6470 C.3 1 noname 0.3046 3 C2 8.5862 10.6044 1.4947 C.2 1 noname 0.0231 4 C3 10.3216 9.5144 2.8006 C.2 1 noname 0.1621 5 C4 10.8534 9.9919 0.4492 C.2 1 noname 0.1621 6 C5 7.7927 11.7381 1.9933 C.2 1 noname 0.0189 7 C6 7.9898 9.5220 0.7993 C.2 1 noname -0.0202 8 O1 11.0151 9.9795 3.7506 O.2 1 noname -0.2367 9 O2 9.8186 8.2347 2.8689 O.3 1 noname -0.2040 10 O3 11.5307 10.8506 -0.1671 O.2 1 noname -0.2367 11 O4 10.8361 8.7466 -0.0586 O.3 1 noname -0.2040 12 C7 8.3243 12.8735 2.7104 C.2 1 noname 0.0920 13 C8 6.3709 11.6899 1.7837 C.2 1 noname 0.0043 14 C9 6.6224 9.5584 0.5810 C.2 1 noname -0.0253 15 O5 7.5838 13.6127 3.4198 O.2 1 noname -0.2577 16 O6 9.6283 13.2350 2.5438 O.3 1 noname -0.2094 17 C10 5.8007 10.6110 1.0417 C.2 1 noname -0.0329 18 C11 10.5392 13.3397 3.6663 C.3 1 noname 0.0457 19 C12 4.3545 10.6135 0.6923 C.3 1 noname 0.0026 20 C13 3.6969 9.5009 -0.2050 C.3 1 noname 0.1202 21 N1 4.3528 9.3491 -1.4251 N.2 1 noname -0.2244 22 C14 2.2906 9.6708 -0.4620 C.2 1 noname 0.0342 23 C15 4.8521 8.3159 -2.0111 C.2 1 noname 0.0192 24 O7 1.7281 10.7369 -1.0460 O.3 1 noname -0.2581 25 N2 1.6492 8.6220 -0.1131 N.2 1 noname -0.2134 26 O8 5.5070 8.5676 -3.1283 O.3 1 noname -0.2659 27 C16 4.8123 6.9374 -1.5809 C.3 1 noname -0.0002 28 C17 0.3081 8.3124 -0.1879 C.3 1 noname 0.1260 29 C18 -0.1509 8.1393 1.2159 C.2 1 noname 0.0557 30 C19 0.0732 7.0438 -1.0567 C.3 1 noname -0.0219 31 O9 -1.0586 8.8818 1.6438 O.2 1 noname -0.2864 32 N3 0.4255 7.2252 2.0528 N.3 1 noname -0.0590 33 C20 0.8273 5.7323 -0.6909 C.3 1 noname -0.0495 34 C21 0.0663 5.8413 1.8915 C.3 1 noname 0.0062 35 C22 1.5001 7.7159 2.8810 C.3 1 noname 0.0309 36 C23 0.8207 5.1351 0.7424 C.3 1 noname -0.0398 37 C24 1.9513 6.9072 4.0135 C.2 1 noname -0.0470 38 C25 1.1984 7.0327 5.2150 C.2 1 noname -0.0485 39 C26 3.1000 6.0750 3.8537 C.2 1 noname -0.0485 40 C27 1.6247 6.2566 6.3181 C.2 1 noname -0.0450 41 C28 3.4986 5.3068 4.9842 C.2 1 noname -0.0450 42 C29 2.7713 5.3775 6.2385 C.2 1 noname -0.0401 43 C30 3.1643 4.5837 7.4143 C.2 1 noname -0.0409 44 C31 4.2999 3.6793 7.3741 C.2 1 noname -0.0477 45 C32 2.4349 4.6632 8.6728 C.2 1 noname -0.0477 46 C33 4.7028 2.9112 8.5058 C.2 1 noname -0.0576 47 C34 2.8070 3.9123 9.8240 C.2 1 noname -0.0576 48 C35 3.9423 3.0537 9.7084 C.2 1 noname -0.0607 49 H1 8.5734 8.6752 0.4382 H 1 noname 0.0627 50 H2 9.7181 7.9791 3.7888 H 1 noname 0.2214 51 H3 10.8272 8.1086 0.6588 H 1 noname 0.2214 52 H4 5.7258 12.4705 2.1870 H 1 noname 0.0634 53 H5 6.1780 8.7309 0.0280 H 1 noname 0.0625 54 H6 10.8143 12.3409 4.0053 H 1 noname 0.0536 55 H7 11.4352 13.8784 3.3581 H 1 noname 0.0536 56 H8 10.0531 13.8784 4.4796 H 1 noname 0.0536 57 H9 3.8752 10.5152 1.6663 H 1 noname 0.0342 58 H10 4.2496 11.5377 0.1240 H 1 noname 0.0342 59 H11 3.7763 8.5336 0.2911 H 1 noname 0.0645 60 H12 1.4096 11.3406 -0.3710 H 1 noname 0.2196 61 H13 5.7532 7.7402 -3.5483 H 1 noname 0.2195 62 H14 4.8112 6.8966 -0.4917 H 1 noname 0.0317 63 H15 3.9083 6.4634 -1.9632 H 1 noname 0.0317 64 H16 5.6875 6.4121 -1.9632 H 1 noname 0.0317 65 H17 -0.1820 9.1695 -0.6497 H 1 noname 0.0649 66 H18 -0.9814 6.8051 -0.9187 H 1 noname 0.0293 67 H19 0.4465 7.3121 -2.0450 H 1 noname 0.0293 68 H20 0.3347 4.9691 -1.2934 H 1 noname 0.0268 69 H21 1.8754 5.9738 -0.8678 H 1 noname 0.0268 70 H22 0.3794 5.3678 2.8220 H 1 noname 0.0435 71 H23 -0.9889 5.8631 1.6193 H 1 noname 0.0435 72 H24 2.3579 7.7651 2.2103 H 1 noname 0.0486 73 H25 1.1035 8.6282 3.3265 H 1 noname 0.0486 74 H26 0.3091 4.1787 0.6351 H 1 noname 0.0280 75 H27 1.8654 5.1626 1.0522 H 1 noname 0.0280 76 H28 0.3343 7.6933 5.2871 H 1 noname 0.0626 77 H29 3.6473 6.0283 2.9122 H 1 noname 0.0626 78 H30 1.0592 6.3376 7.2464 H 1 noname 0.0629 79 H31 4.3693 4.6580 4.8883 H 1 noname 0.0629 80 H32 4.8750 3.5722 6.4543 H 1 noname 0.0629 81 H33 1.5672 5.3175 8.7573 H 1 noname 0.0629 82 H34 5.5603 2.2403 8.4536 H 1 noname 0.0622 83 H35 2.2460 3.9914 10.7552 H 1 noname 0.0622 84 H36 4.2438 2.4773 10.5831 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 6 13 1 13 7 14 2 14 12 15 2 15 12 16 1 16 13 17 2 17 14 17 1 18 16 18 1 19 17 19 1 20 19 20 1 21 20 21 1 22 20 22 1 23 21 23 2 24 22 24 1 25 22 25 2 26 23 26 1 27 23 27 1 28 28 25 1 29 28 29 1 30 28 30 1 31 29 31 2 32 29 32 1 33 30 33 1 34 32 34 1 35 32 35 1 36 33 36 1 37 34 36 1 38 35 37 1 39 37 38 2 40 37 39 1 41 38 40 1 42 39 41 2 43 40 42 2 44 41 42 1 45 42 43 1 46 43 44 2 47 43 45 1 48 44 46 1 49 45 47 2 50 46 48 2 51 47 48 1 52 7 49 1 53 9 50 1 54 11 51 1 55 13 52 1 56 14 53 1 57 18 54 1 58 18 55 1 59 18 56 1 60 19 57 1 61 19 58 1 62 20 59 1 63 24 60 1 64 26 61 1 65 27 62 1 66 27 63 1 67 27 64 1 68 28 65 1 69 30 66 1 70 30 67 1 71 33 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 38 76 1 80 39 77 1 81 40 78 1 82 41 79 1 83 44 80 1 84 45 81 1 85 46 82 1 86 47 83 1 87 48 84 1 @SUBSTRUCTURE 1 noname 1