@MOLECULE 174456 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 6.2861 3.0978 3.4875 F 1 noname -0.1567 2 C1 5.0954 2.7913 3.0742 C.2 1 noname 0.0675 3 C2 4.6313 3.0221 1.7241 C.2 1 noname 0.0454 4 C3 4.2985 2.2808 4.1263 C.2 1 noname 0.0129 5 C4 5.4575 3.2785 0.5324 C.2 1 noname 0.0312 6 C5 3.2051 3.0018 1.5885 C.2 1 noname 0.0221 7 C6 2.9346 2.1516 3.8754 C.2 1 noname -0.0040 8 O1 4.8358 3.6654 -0.4856 O.2 1 noname -0.2915 9 N1 6.8322 3.0810 0.3326 N.3 1 noname -0.0655 10 C7 2.3494 2.6348 2.6584 C.2 1 noname -0.0191 11 C8 7.5526 3.6232 -0.7959 C.3 1 noname 0.0032 12 C9 7.7392 2.3797 1.1683 C.3 1 noname 0.0032 13 C10 0.9342 2.8354 2.5406 C.2 1 noname 0.0303 14 C11 7.8780 5.1308 -0.7515 C.3 1 noname -0.0519 15 C12 7.5310 0.8842 1.4456 C.3 1 noname -0.0519 16 N2 0.3141 2.7060 1.3156 N.2 1 noname -0.2031 17 C13 0.1527 3.2213 3.6806 C.2 1 noname -0.0090 18 C14 -1.0201 2.8888 1.1352 C.2 1 noname 0.0515 19 C15 -1.2132 3.4057 3.5531 C.2 1 noname -0.0133 20 N3 -1.5977 2.7754 -0.0900 N.2 1 noname -0.2299 21 C16 -1.8058 3.2282 2.2829 C.2 1 noname -0.0105 22 C17 -2.9446 2.9605 -0.2573 C.2 1 noname 0.0954 23 C18 -3.1808 3.4239 2.0887 C.2 1 noname 0.0567 24 N4 -3.6727 3.2666 0.8472 N.2 1 noname -0.2366 25 N5 -3.6193 2.9235 -1.4532 N.3 1 noname -0.0528 26 N6 -4.0545 3.8503 3.0358 N.3 1 noname -0.0852 27 C19 -3.0796 3.6396 -2.6079 C.3 1 noname 0.0380 28 C20 -4.9761 2.3701 -1.4734 C.3 1 noname 0.0299 29 C21 -4.7580 2.8773 3.8649 C.3 1 noname 0.0365 30 C22 -4.3900 5.2571 2.9689 C.3 1 noname 0.0284 31 C23 -4.1823 4.5124 -3.2999 C.3 1 noname 0.0625 32 C24 -2.4588 2.7027 -3.6551 C.3 1 noname -0.0468 33 C25 -5.9736 3.4406 -2.0232 C.3 1 noname 0.0600 34 C26 -6.2262 3.3244 4.1331 C.3 1 noname 0.0625 35 C27 -4.1085 2.5754 5.2217 C.3 1 noname -0.0469 36 C28 -5.9201 5.3596 2.6822 C.3 1 noname 0.0599 37 O2 -5.3320 4.6747 -2.4284 O.3 1 noname -0.3783 38 O3 -6.7236 4.2173 3.0927 O.3 1 noname -0.3783 39 H1 4.7186 1.9984 5.0917 H 1 noname 0.0653 40 H2 2.7537 3.2760 0.6350 H 1 noname 0.0638 41 H3 2.3212 1.6693 4.6365 H 1 noname 0.0630 42 H4 8.5078 3.0987 -0.7718 H 1 noname 0.0432 43 H5 6.8717 3.4772 -1.6344 H 1 noname 0.0432 44 H6 8.6788 2.4593 0.6215 H 1 noname 0.0432 45 H7 7.6217 2.8856 2.1266 H 1 noname 0.0432 46 H8 7.9484 5.4570 0.2861 H 1 noname 0.0243 47 H9 8.8277 5.3125 -1.2547 H 1 noname 0.0243 48 H10 7.0878 5.6881 -1.2547 H 1 noname 0.0243 49 H11 7.5073 0.7141 2.5220 H 1 noname 0.0243 50 H12 6.5874 0.5611 1.0058 H 1 noname 0.0243 51 H13 8.3504 0.3156 1.0058 H 1 noname 0.0243 52 H14 0.6045 3.3769 4.6603 H 1 noname 0.0645 53 H15 -1.8042 3.6823 4.4263 H 1 noname 0.0632 54 H16 -2.2911 4.2418 -2.1566 H 1 noname 0.0493 55 H17 -4.9457 1.5454 -2.1854 H 1 noname 0.0459 56 H18 -5.2310 2.1808 -0.4307 H 1 noname 0.0459 57 H19 -4.6668 1.9924 3.2350 H 1 noname 0.0492 58 H20 -4.1984 5.6586 3.9640 H 1 noname 0.0459 59 H21 -3.8511 5.6533 2.1083 H 1 noname 0.0459 60 H22 -3.7801 5.5171 -3.4300 H 1 noname 0.0582 61 H23 -4.5547 3.9586 -4.1617 H 1 noname 0.0582 62 H24 -1.9250 1.8971 -3.1509 H 1 noname 0.0247 63 H25 -3.2473 2.2815 -4.2787 H 1 noname 0.0247 64 H26 -1.7636 3.2647 -4.2787 H 1 noname 0.0247 65 H27 -6.4025 3.0425 -2.9428 H 1 noname 0.0580 66 H28 -6.6251 3.7308 -1.1989 H 1 noname 0.0580 67 H29 -6.8551 2.4365 4.0675 H 1 noname 0.0582 68 H30 -6.2239 3.9246 5.0429 H 1 noname 0.0582 69 H31 -4.0420 1.4963 5.3606 H 1 noname 0.0247 70 H32 -3.1083 3.0077 5.2499 H 1 noname 0.0247 71 H33 -4.7138 3.0077 6.0185 H 1 noname 0.0247 72 H34 -6.2993 6.1803 3.2911 H 1 noname 0.0580 73 H35 -6.0354 5.3865 1.5987 H 1 noname 0.0580 @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 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 6 40 1 45 7 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 14 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 15 51 1 56 17 52 1 57 19 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 @SUBSTRUCTURE 1 noname 1