@MOLECULE DB02888 87 90 1 SMALL USER_CHARGES @ATOM 1 F1 -0.9201 1.2963 2.2440 F 1 noname -0.1907 2 C1 0.1296 1.2845 1.3622 C.3 1 noname 0.3448 3 F2 0.3381 -0.0087 0.9573 F 1 noname -0.1907 4 C2 -0.1776 2.1565 0.2254 C.2 1 noname -0.0159 5 C3 1.4287 1.6814 2.1018 C.2 1 noname 0.0830 6 C4 0.1790 1.6737 -1.0776 C.2 1 noname -0.0088 7 C5 -0.8290 3.4260 0.4107 C.2 1 noname -0.0088 8 O1 1.7280 2.8901 2.2120 O.2 1 noname -0.2683 9 N1 2.3266 0.6513 2.6832 N.3 1 noname -0.0365 10 C6 -0.0877 2.4845 -2.2226 C.2 1 noname 0.0406 11 C7 -1.0997 4.2417 -0.7319 C.2 1 noname 0.0406 12 C8 3.3485 1.4992 3.4079 C.3 1 noname 0.1032 13 C9 1.6026 -0.4672 3.4056 C.3 1 noname 0.0069 14 O2 0.2453 2.0630 -3.4611 O.3 1 noname -0.2648 15 C10 -0.7170 3.7560 -2.0250 C.2 1 noname 0.0508 16 O3 -1.7020 5.4422 -0.5959 O.3 1 noname -0.2648 17 C11 4.7641 1.2680 2.8725 C.2 1 noname 0.1502 18 C12 3.5074 1.2954 4.9440 C.3 1 noname -0.0274 19 C13 2.3596 -1.0454 4.6235 C.3 1 noname -0.0398 20 C14 1.5642 2.4904 -3.7679 C.3 1 noname 0.0424 21 O4 -0.9604 4.5305 -3.1036 O.3 1 noname -0.2573 22 C15 -0.7165 6.4483 -0.4140 C.3 1 noname 0.0424 23 O5 5.7404 0.9112 3.5669 O.2 1 noname -0.2474 24 O6 4.8107 1.5165 1.4732 O.3 1 noname -0.1996 25 C16 2.7201 0.1144 5.5814 C.3 1 noname -0.0500 26 C17 -2.2475 4.2289 -3.6221 C.3 1 noname 0.0425 27 C18 6.1135 1.2748 0.8913 C.3 1 noname 0.0674 28 C19 6.0732 1.6819 -0.5954 C.3 1 noname -0.0258 29 C20 6.5649 -0.2048 0.8534 C.3 1 noname -0.0258 30 C21 5.8529 3.1653 -0.6443 C.3 1 noname -0.0467 31 C22 8.0083 -0.4566 0.3617 C.3 1 noname -0.0467 32 C23 5.7462 3.7276 -2.0745 C.3 1 noname 0.0144 33 C24 8.2376 -1.9638 0.3691 C.3 1 noname 0.0054 34 C25 5.4129 5.1805 -2.1256 C.2 1 noname -0.0235 35 C26 9.5934 -2.2520 -0.0897 C.2 1 noname -0.0579 36 C27 5.3360 5.7868 -3.3960 C.2 1 noname -0.0086 37 C28 5.1557 6.0288 -0.9750 C.2 1 noname -0.0463 38 C29 10.0356 -3.5675 -0.1682 C.2 1 noname -0.0653 39 C30 10.4418 -1.2110 -0.4481 C.2 1 noname -0.0653 40 N2 5.0248 7.1338 -3.4478 N.2 1 noname -0.2568 41 C31 4.8372 7.4089 -1.0262 C.2 1 noname -0.0291 42 C32 11.3263 -3.8419 -0.6050 C.2 1 noname -0.0635 43 C33 11.7326 -1.4854 -0.8849 C.2 1 noname -0.0635 44 C34 4.7841 7.9239 -2.3356 C.2 1 noname -0.0129 45 C35 12.1748 -2.8009 -0.9634 C.2 1 noname -0.0696 46 H1 0.6493 0.6976 -1.1969 H 1 noname 0.0656 47 H2 -1.1144 3.7661 1.4061 H 1 noname 0.0656 48 H3 2.9255 2.4813 3.1966 H 1 noname 0.0580 49 H4 0.6955 -0.0120 3.8031 H 1 noname 0.0436 50 H5 1.5329 -1.2786 2.6812 H 1 noname 0.0436 51 H6 4.5589 1.0499 5.0925 H 1 noname 0.0288 52 H7 3.0884 2.1943 5.3964 H 1 noname 0.0288 53 H8 1.6598 -1.6904 5.1550 H 1 noname 0.0280 54 H9 3.2991 -1.4520 4.2493 H 1 noname 0.0280 55 H10 2.1129 2.6683 -2.8430 H 1 noname 0.0535 56 H11 2.0705 1.7190 -4.3481 H 1 noname 0.0535 57 H12 1.5217 3.4122 -4.3481 H 1 noname 0.0535 58 H13 -0.5565 6.6116 0.6518 H 1 noname 0.0535 59 H14 0.2175 6.1300 -0.8770 H 1 noname 0.0535 60 H15 -1.0541 7.3755 -0.8770 H 1 noname 0.0535 61 H16 3.3933 -0.3208 6.3200 H 1 noname 0.0268 62 H17 1.7652 0.5357 5.8958 H 1 noname 0.0268 63 H18 -2.9422 4.0662 -2.7981 H 1 noname 0.0535 64 H19 -2.5972 5.0611 -4.2331 H 1 noname 0.0535 65 H20 -2.1912 3.3280 -4.2331 H 1 noname 0.0535 66 H21 6.7443 1.8626 1.5582 H 1 noname 0.0609 67 H22 7.0611 1.4959 -1.0167 H 1 noname 0.0293 68 H23 5.1940 1.2178 -1.0422 H 1 noname 0.0293 69 H24 6.5507 -0.5389 1.8908 H 1 noname 0.0293 70 H25 5.9209 -0.6856 0.1171 H 1 noname 0.0293 71 H26 4.8820 3.3287 -0.1765 H 1 noname 0.0271 72 H27 6.7494 3.6051 -0.2072 H 1 noname 0.0271 73 H28 8.0605 -0.1318 -0.6775 H 1 noname 0.0271 74 H29 8.6846 -0.0280 1.1013 H 1 noname 0.0271 75 H30 6.7405 3.6462 -2.5136 H 1 noname 0.0316 76 H31 4.9008 3.2232 -2.5426 H 1 noname 0.0316 77 H32 8.1936 -2.2973 1.4059 H 1 noname 0.0316 78 H33 7.5695 -2.4010 -0.3729 H 1 noname 0.0316 79 H34 5.5128 5.2282 -4.3151 H 1 noname 0.0842 80 H35 5.2066 5.5881 0.0207 H 1 noname 0.0626 81 H36 9.3702 -4.3838 0.1128 H 1 noname 0.0625 82 H37 10.0950 -0.1795 -0.3866 H 1 noname 0.0625 83 H38 4.6506 8.0173 -0.1412 H 1 noname 0.0638 84 H39 11.6731 -4.8734 -0.6665 H 1 noname 0.0622 85 H40 12.3979 -0.6691 -1.1660 H 1 noname 0.0622 86 H41 4.5472 8.9759 -2.4947 H 1 noname 0.0839 87 H42 13.1870 -3.0160 -1.3060 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 9 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 11 15 1 17 12 17 1 18 12 18 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 19 25 1 27 21 26 1 28 27 24 1 29 27 28 1 30 27 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 31 33 1 35 32 34 1 36 33 35 1 37 34 36 2 38 34 37 1 39 35 38 2 40 35 39 1 41 36 40 1 42 37 41 2 43 38 42 1 44 39 43 2 45 40 44 2 46 41 44 1 47 42 45 2 48 43 45 1 49 6 46 1 50 7 47 1 51 12 48 1 52 13 49 1 53 13 50 1 54 18 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 20 57 1 61 22 58 1 62 22 59 1 63 22 60 1 64 25 61 1 65 25 62 1 66 26 63 1 67 26 64 1 68 26 65 1 69 27 66 1 70 28 67 1 71 28 68 1 72 29 69 1 73 29 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 32 75 1 79 32 76 1 80 33 77 1 81 33 78 1 82 36 79 1 83 37 80 1 84 38 81 1 85 39 82 1 86 41 83 1 87 42 84 1 88 43 85 1 89 44 86 1 90 45 87 1 @SUBSTRUCTURE 1 noname 1