@MOLECULE DB03546 68 69 1 SMALL USER_CHARGES @ATOM 1 F1 -6.0463 -6.9105 1.9241 F 1 noname -0.1654 2 C1 -5.5785 -6.3618 3.0902 C.3 1 noname 0.4432 3 F2 -6.6343 -5.9056 3.8364 F 1 noname -0.1654 4 F3 -4.8941 -7.3137 3.8009 F 1 noname -0.1654 5 C2 -4.6420 -5.1962 2.7656 C.3 1 noname 0.2688 6 O1 -5.3509 -4.2103 2.0295 O.3 1 noname -0.3581 7 O2 -3.5484 -5.6688 1.9927 O.3 1 noname -0.3581 8 C3 -4.1148 -4.5778 4.0797 C.3 1 noname 0.0533 9 C4 -3.3439 -5.4703 4.9821 C.2 1 noname -0.0345 10 C5 -3.3567 -3.2992 3.6816 C.3 1 noname -0.0408 11 C6 -2.1831 -6.2469 4.6067 C.2 1 noname -0.0407 12 C7 -3.8131 -5.4400 6.3411 C.2 1 noname -0.0407 13 C8 -2.7442 -2.4438 4.8004 C.3 1 noname -0.0517 14 C9 -1.5062 -7.0132 5.6057 C.2 1 noname -0.0164 15 C10 -3.1340 -6.1892 7.3400 C.2 1 noname -0.0164 16 C11 -1.7268 -1.6736 3.9690 C.3 1 noname -0.0400 17 C12 -1.9940 -6.9683 6.9487 C.2 1 noname -0.0124 18 C13 -0.5408 -1.0965 4.7244 C.3 1 noname 0.0516 19 C14 -1.3343 -7.7129 7.9196 C.2 1 noname 0.0136 20 C15 -0.9211 0.2186 5.2490 C.2 1 noname 0.0312 21 C16 0.5866 -0.9149 3.6611 C.3 1 noname 0.0681 22 O3 -0.7554 -8.7755 7.6061 O.2 1 noname -0.2957 23 N1 -1.3189 -7.2916 9.1915 N.3 1 noname -0.0690 24 O4 -1.5335 0.2592 6.4176 O.3 1 noname -0.2622 25 N2 -0.6988 1.3425 4.6470 N.2 1 noname -0.2055 26 N3 0.2890 0.2135 2.7222 N.3 1 noname -0.2674 27 N4 0.7431 -2.1536 2.9004 N.3 1 noname -0.3152 28 C17 -0.6497 -8.0470 10.1763 C.3 1 noname 0.1007 29 C18 -0.0483 1.5095 3.4051 C.3 1 noname 0.1545 30 C19 -1.6004 -8.4540 11.2069 C.2 1 noname 0.1440 31 C20 0.4545 -7.1970 10.8081 C.3 1 noname -0.0184 32 N5 -0.8839 2.3223 2.5227 N.3 1 noname -0.2972 33 O5 -1.7927 -9.6678 11.4355 O.2 1 noname -0.2494 34 O6 -2.2718 -7.5195 11.9129 O.3 1 noname -0.2138 35 C21 1.4507 -6.7705 9.7281 C.3 1 noname 0.0355 36 C22 2.5045 -5.9594 10.3310 C.2 1 noname 0.1348 37 O7 2.6868 -4.7845 9.9452 O.2 1 noname -0.2559 38 O8 3.2818 -6.4784 11.3051 O.3 1 noname -0.2189 39 H1 -5.7845 -3.6072 2.6376 H 1 noname 0.2139 40 H2 -2.8498 -5.9706 2.5779 H 1 noname 0.2139 41 H3 -4.9490 -4.3843 4.7541 H 1 noname 0.0411 42 H4 -2.5048 -3.6478 3.0979 H 1 noname 0.0275 43 H5 -4.1084 -2.6590 3.2199 H 1 noname 0.0275 44 H6 -1.8212 -6.2545 3.5786 H 1 noname 0.0625 45 H7 -4.6860 -4.8474 6.6149 H 1 noname 0.0625 46 H8 -3.4970 -1.7480 5.1709 H 1 noname 0.0267 47 H9 -2.2128 -3.0931 5.4962 H 1 noname 0.0267 48 H10 -0.6369 -7.6186 5.3490 H 1 noname 0.0630 49 H11 -3.4769 -6.1669 8.3744 H 1 noname 0.0630 50 H12 -1.3014 -2.4057 3.2826 H 1 noname 0.0275 51 H13 -2.2666 -0.8105 3.5793 H 1 noname 0.0275 52 H14 -0.2504 -1.7050 5.5808 H 1 noname 0.0420 53 H15 1.5409 -0.6954 4.1399 H 1 noname 0.0641 54 H16 -1.7987 -6.4282 9.4023 H 1 noname 0.1322 55 H17 -1.6948 -0.6356 6.7256 H 1 noname 0.2195 56 H18 0.3135 0.1097 1.7178 H 1 noname 0.1272 57 H19 -0.0707 -2.6911 2.6376 H 1 noname 0.1199 58 H20 1.6649 -2.4718 2.6376 H 1 noname 0.1199 59 H21 -0.2674 -8.9355 9.6738 H 1 noname 0.0578 60 H22 0.8730 2.0309 3.6646 H 1 noname 0.0902 61 H23 -0.0201 -6.2871 11.1755 H 1 noname 0.0293 62 H24 0.9957 -7.8457 11.4969 H 1 noname 0.0293 63 H25 -0.5626 3.2300 2.2179 H 1 noname 0.1218 64 H26 -1.7824 1.9761 2.2179 H 1 noname 0.1218 65 H27 -2.1548 -7.6824 12.8517 H 1 noname 0.2213 66 H28 1.9405 -7.6711 9.3578 H 1 noname 0.0373 67 H29 0.9247 -6.1125 9.0364 H 1 noname 0.0373 68 H30 3.2491 -7.4369 11.2641 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 1 9 8 10 1 10 9 11 2 11 9 12 1 12 10 13 1 13 11 14 1 14 12 15 2 15 13 16 1 16 14 17 2 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 18 21 1 22 19 22 2 23 19 23 1 24 20 24 1 25 20 25 2 26 21 26 1 27 21 27 1 28 28 23 1 29 25 29 1 30 26 29 1 31 28 30 1 32 28 31 1 33 29 32 1 34 30 33 2 35 30 34 1 36 31 35 1 37 35 36 1 38 36 37 2 39 36 38 1 40 6 39 1 41 7 40 1 42 8 41 1 43 10 42 1 44 10 43 1 45 11 44 1 46 12 45 1 47 13 46 1 48 13 47 1 49 14 48 1 50 15 49 1 51 16 50 1 52 16 51 1 53 18 52 1 54 21 53 1 55 23 54 1 56 24 55 1 57 26 56 1 58 27 57 1 59 27 58 1 60 28 59 1 61 29 60 1 62 31 61 1 63 31 62 1 64 32 63 1 65 32 64 1 66 34 65 1 67 35 66 1 68 35 67 1 69 38 68 1 @SUBSTRUCTURE 1 noname 1