@MOLECULE 50300096 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 14.4726 -2.9127 7.6323 F 1 noname -0.2495 2 C1 14.1864 -3.9539 6.7875 C.3 1 noname 0.1024 3 C2 12.8360 -3.7064 6.1124 C.3 1 noname 0.0325 4 N1 12.5416 -4.7772 5.2435 N.3 1 noname -0.0567 5 C3 11.4010 -4.7754 4.5404 C.2 1 noname 0.0389 6 O1 11.1400 -5.7247 3.7701 O.2 1 noname -0.2745 7 N2 10.5400 -3.7559 4.6628 N.3 1 noname -0.1342 8 C4 9.3994 -3.7540 3.9596 C.2 1 noname -0.0033 9 C5 8.8031 -5.0121 3.6274 C.2 1 noname -0.0222 10 C6 8.8384 -2.4958 3.5785 C.2 1 noname -0.0222 11 C7 7.5912 -5.0071 2.8749 C.2 1 noname -0.0118 12 C8 7.6263 -2.5086 2.8263 C.2 1 noname -0.0118 13 C9 7.0028 -3.7581 2.4679 C.2 1 noname -0.0184 14 C10 5.7935 -3.7634 1.7128 C.2 1 noname 0.0746 15 N3 5.2770 -2.5780 1.3078 N.2 1 noname -0.2580 16 N4 5.0978 -4.8956 1.3921 N.2 1 noname -0.2425 17 C11 4.1002 -2.4257 0.6472 C.2 1 noname 0.0578 18 C12 3.9222 -4.8013 0.7095 C.2 1 noname 0.1132 19 N5 3.6920 -1.1739 0.4247 N.3 1 noname -0.0849 20 C13 3.3864 -3.5862 0.3323 C.2 1 noname -0.0164 21 N6 3.0529 -5.7232 0.2932 N.3 1 noname 0.0477 22 C14 4.0810 -0.5386 -0.8219 C.3 1 noname 0.0365 23 C15 3.1725 -0.4952 1.5920 C.3 1 noname 0.0284 24 C16 2.1596 -3.8001 -0.2881 C.2 1 noname 0.0336 25 N7 2.0291 -5.1336 -0.2557 N.2 1 noname -0.2883 26 C17 3.2838 -7.1124 0.3992 C.3 1 noname 0.0498 27 C18 4.3843 0.9715 -0.6035 C.3 1 noname 0.0625 28 C19 3.0755 -0.7297 -1.9689 C.3 1 noname -0.0469 29 C20 4.2244 0.5999 1.9206 C.3 1 noname 0.0599 30 C21 2.9705 -7.6241 1.8392 C.3 1 noname -0.0190 31 C22 2.6635 -7.8230 -0.8329 C.3 1 noname -0.0190 32 O2 4.7860 1.3061 0.7646 O.3 1 noname -0.3783 33 C23 2.2649 -9.0127 1.8205 C.3 1 noname 0.0099 34 C24 1.2611 -8.3510 -0.4521 C.3 1 noname 0.0099 35 N8 1.2102 -9.1915 0.7791 N.3 1 noname -0.0283 36 C25 0.2332 -10.0929 0.9478 C.2 1 noname 0.0511 37 O3 -0.6450 -10.2346 0.0696 O.2 1 noname -0.2519 38 O4 0.1973 -10.8481 2.0663 O.3 1 noname -0.2003 39 C26 -0.8381 -11.8033 2.2451 C.3 1 noname 0.0549 40 C27 -0.6470 -12.5179 3.5844 C.3 1 noname -0.0409 41 H1 14.9670 -3.9196 6.0276 H 1 noname 0.0637 42 H2 14.0964 -4.8243 7.4375 H 1 noname 0.0637 43 H3 12.0621 -3.7362 6.8794 H 1 noname 0.0460 44 H4 12.9327 -2.8315 5.4695 H 1 noname 0.0460 45 H5 13.1627 -5.5644 5.1220 H 1 noname 0.1324 46 H6 10.7508 -2.9889 5.2852 H 1 noname 0.1384 47 H7 9.2608 -5.9507 3.9398 H 1 noname 0.0639 48 H8 9.3194 -1.5568 3.8526 H 1 noname 0.0639 49 H9 7.1171 -5.9528 2.6122 H 1 noname 0.0630 50 H10 7.1760 -1.5628 2.5250 H 1 noname 0.0630 51 H11 4.9776 -1.1006 -1.0833 H 1 noname 0.0492 52 H12 2.2455 -0.0113 1.2842 H 1 noname 0.0459 53 H13 3.1630 -1.2273 2.3995 H 1 noname 0.0459 54 H14 1.4556 -3.0811 -0.7072 H 1 noname 0.0865 55 H15 4.3588 -7.2665 0.3052 H 1 noname 0.0528 56 H16 5.2554 1.2121 -1.2129 H 1 noname 0.0582 57 H17 3.4481 1.5089 -0.7549 H 1 noname 0.0582 58 H18 2.9221 -1.7946 -2.1440 H 1 noname 0.0247 59 H19 2.1265 -0.2650 -1.7014 H 1 noname 0.0247 60 H20 3.4650 -0.2650 -2.8747 H 1 noname 0.0247 61 H21 3.7021 1.3748 2.4816 H 1 noname 0.0580 62 H22 5.0785 0.0880 2.3640 H 1 noname 0.0580 63 H23 3.9338 -7.7782 2.3253 H 1 noname 0.0299 64 H24 2.2519 -6.9228 2.2633 H 1 noname 0.0299 65 H25 2.5172 -7.0616 -1.5989 H 1 noname 0.0299 66 H26 3.2831 -8.6950 -1.0425 H 1 noname 0.0299 67 H27 3.0326 -9.7415 1.5607 H 1 noname 0.0437 68 H28 1.7318 -9.0967 2.7675 H 1 noname 0.0437 69 H29 0.6590 -7.4736 -0.2157 H 1 noname 0.0437 70 H30 0.9578 -9.0190 -1.2583 H 1 noname 0.0437 71 H31 -1.7607 -11.2255 2.2993 H 1 noname 0.0570 72 H32 -0.6993 -12.5350 1.4492 H 1 noname 0.0570 73 H33 -0.6694 -13.5963 3.4273 H 1 noname 0.0254 74 H34 0.3133 -12.2332 4.0143 H 1 noname 0.0254 75 H35 -1.4488 -12.2332 4.2657 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 22 19 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 23 29 1 31 24 25 2 32 26 30 1 33 26 31 1 34 27 32 1 35 29 32 1 36 30 33 1 37 31 34 1 38 33 35 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 38 39 1 44 39 40 1 45 2 41 1 46 2 42 1 47 3 43 1 48 3 44 1 49 4 45 1 50 7 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 30 64 1 69 31 65 1 70 31 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1