@MOLECULE 116113 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 -3.0575 -6.4336 -0.5380 F 1 noname -0.1568 2 C1 -2.8190 -5.9790 0.6574 C.2 1 noname 0.0675 3 C2 -2.1850 -4.7143 0.8604 C.2 1 noname 0.0465 4 C3 -3.1789 -6.7212 1.8197 C.2 1 noname 0.0321 5 C4 -1.9168 -3.9191 -0.3629 C.2 1 noname 0.0318 6 C5 -1.8579 -4.2204 2.1640 C.2 1 noname 0.0036 7 C6 -2.9202 -6.2300 3.1585 C.2 1 noname -0.0001 8 O1 -2.3146 -4.3206 -1.4778 O.2 1 noname -0.2914 9 N1 -1.1720 -2.6437 -0.2478 N.3 1 noname -0.0650 10 C7 -2.2348 -4.9796 3.2957 C.2 1 noname -0.0217 11 C8 -3.3205 -6.9253 4.3798 C.2 1 noname 0.0476 12 C9 -1.9229 -1.5762 0.4710 C.3 1 noname 0.0068 13 C10 -0.5885 -2.2237 -1.5598 C.3 1 noname 0.0068 14 N2 -3.1184 -6.2719 5.5889 N.2 1 noname -0.2222 15 C11 -3.9028 -8.2362 4.4499 C.2 1 noname 0.0406 16 C12 -0.8282 -0.6213 0.9995 C.3 1 noname -0.0298 17 C13 0.0880 -0.8133 -1.5586 C.3 1 noname -0.0298 18 C14 -3.4109 -6.8085 6.8061 C.2 1 noname 0.0454 19 C15 -4.1811 -8.9751 3.4264 C.1 1 noname -0.0101 20 C16 -4.1943 -8.7855 5.7171 C.2 1 noname 0.0370 21 C17 0.0253 -0.0689 -0.1819 C.3 1 noname 0.0196 22 N3 -3.9384 -8.0617 6.8430 N.2 1 noname -0.2309 23 C18 -4.4003 -9.5640 2.4111 C.1 1 noname -0.0267 24 C19 -4.7679 -10.1241 5.8212 C.3 1 noname 0.0467 25 C20 1.4161 0.3966 0.2291 C.3 1 noname 0.0546 26 C21 -0.2868 1.4132 -0.3109 C.3 1 noname 0.0546 27 C22 -4.6372 -10.1984 1.2954 C.2 1 noname -0.0248 28 C23 -3.8274 -11.0206 6.6290 C.3 1 noname -0.0597 29 O2 1.0335 1.7713 0.1093 O.3 1 noname -0.3799 30 C24 -4.9372 -9.4818 0.0994 C.2 1 noname 0.0133 31 C25 -4.6096 -11.6231 1.3082 C.2 1 noname -0.0238 32 N4 -5.1918 -10.2509 -1.0129 N.2 1 noname -0.2615 33 C26 -4.8781 -12.3835 0.1434 C.2 1 noname -0.0298 34 C27 -5.1744 -11.6328 -1.0340 C.2 1 noname 0.0187 35 N5 -5.4398 -12.2782 -2.1780 N.3 1 noname -0.1109 36 C28 -6.7360 -11.9403 -2.6184 C.3 1 noname -0.0014 37 C29 -7.0391 -12.6771 -3.9246 C.3 1 noname -0.0522 38 H1 -3.6637 -7.6876 1.6814 H 1 noname 0.0660 39 H2 -1.3278 -3.2768 2.2934 H 1 noname 0.0631 40 H3 -1.9939 -4.5958 4.2870 H 1 noname 0.0629 41 H4 -2.5157 -1.0420 -0.2715 H 1 noname 0.0436 42 H5 -2.4123 -2.0443 1.3251 H 1 noname 0.0436 43 H6 0.2039 -2.9464 -1.7545 H 1 noname 0.0436 44 H7 -1.4424 -2.1564 -2.2338 H 1 noname 0.0436 45 H8 -1.3474 0.2314 1.4372 H 1 noname 0.0287 46 H9 -0.1607 -1.2264 1.6130 H 1 noname 0.0287 47 H10 1.1459 -0.9932 -1.7500 H 1 noname 0.0287 48 H11 -0.4953 -0.2056 -2.2504 H 1 noname 0.0287 49 H12 -3.2280 -6.2509 7.7247 H 1 noname 0.1061 50 H13 -5.6885 -10.0120 6.3939 H 1 noname 0.0329 51 H14 -4.8028 -10.5151 4.8043 H 1 noname 0.0329 52 H15 1.6160 0.1603 1.2742 H 1 noname 0.0573 53 H16 2.1535 0.1523 -0.5356 H 1 noname 0.0573 54 H17 -0.4289 1.6940 -1.3545 H 1 noname 0.0573 55 H18 -1.0098 1.7280 0.4415 H 1 noname 0.0573 56 H19 -3.9968 -10.8591 7.6936 H 1 noname 0.0234 57 H20 -4.0217 -12.0649 6.3844 H 1 noname 0.0234 58 H21 -2.7936 -10.7764 6.3844 H 1 noname 0.0234 59 H22 -4.9705 -8.3940 0.0381 H 1 noname 0.0853 60 H23 -4.3765 -12.1462 2.2356 H 1 noname 0.0637 61 H24 -4.8581 -13.4733 0.1526 H 1 noname 0.0656 62 H25 -4.7846 -12.9032 -2.6253 H 1 noname 0.1296 63 H26 -7.4097 -12.3196 -1.8501 H 1 noname 0.0429 64 H27 -6.6989 -10.8720 -2.8316 H 1 noname 0.0429 65 H28 -6.9992 -13.7527 -3.7526 H 1 noname 0.0243 66 H29 -8.0339 -12.4018 -4.2746 H 1 noname 0.0243 67 H30 -6.3000 -12.4018 -4.6770 H 1 noname 0.0243 @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 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 2 34 27 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 28 56 1 61 28 57 1 62 28 58 1 63 30 59 1 64 31 60 1 65 33 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1