@MOLECULE 50328589 64 69 1 SMALL USER_CHARGES @ATOM 1 F1 10.6649 -4.8978 5.2138 F 1 noname -0.1660 2 C1 9.9523 -6.0412 4.9199 C.3 1 noname 0.4176 3 F2 10.8163 -7.0282 4.5211 F 1 noname -0.1660 4 F3 9.4484 -6.5533 6.0875 F 1 noname -0.1660 5 C2 8.8099 -5.9765 3.9810 C.2 1 noname -0.0104 6 C3 8.5820 -5.1661 2.7854 C.2 1 noname 0.0054 7 C4 7.9073 -6.9969 4.3955 C.2 1 noname 0.0024 8 N1 9.5721 -4.3221 2.1481 N.3 1 noname -0.1253 9 C5 7.2503 -5.2811 2.2144 C.2 1 noname -0.0477 10 C6 6.6812 -7.1952 3.6985 C.2 1 noname -0.0396 11 C7 10.8913 -3.9921 2.6798 C.3 1 noname 0.0157 12 C8 9.3818 -3.6632 0.8440 C.3 1 noname 0.0157 13 C9 6.3185 -6.2659 2.6700 C.2 1 noname -0.0281 14 N2 5.8887 -8.2970 4.0602 N.3 1 noname -0.1193 15 C10 11.9799 -4.6605 1.7896 C.3 1 noname 0.0084 16 C11 10.4814 -4.0711 -0.2016 C.3 1 noname 0.0084 17 C12 5.8978 -9.5601 3.4199 C.2 1 noname 0.0141 18 C13 5.0657 -8.1062 5.1694 C.2 1 noname 0.1011 19 N3 11.8645 -4.2122 0.3686 N.3 1 noname -0.3141 20 C14 6.6413 -9.9416 2.2465 C.2 1 noname 0.0161 21 C15 5.0592 -10.5952 3.9719 C.2 1 noname 0.0113 22 O1 4.9675 -7.0111 5.7686 O.2 1 noname -0.2762 23 C16 4.2745 -9.1254 5.7272 C.2 1 noname 0.0509 24 C17 6.4334 -11.2614 1.6775 C.2 1 noname 0.0360 25 C18 7.5582 -9.1110 1.5811 C.2 1 noname -0.0157 26 C19 4.9290 -11.8785 3.4035 C.2 1 noname 0.0092 27 C20 4.2765 -10.3855 5.1223 C.2 1 noname 0.0024 28 N4 5.6143 -12.1522 2.2686 N.2 1 noname -0.2441 29 C21 7.0541 -11.7487 0.4965 C.2 1 noname -0.0092 30 C22 8.2209 -9.5528 0.3964 C.2 1 noname -0.0346 31 C23 7.9498 -10.8585 -0.1149 C.2 1 noname -0.0326 32 C24 9.1961 -8.7209 -0.2598 C.2 1 noname -0.0522 33 C25 10.1127 -7.9523 0.5506 C.2 1 noname -0.0371 34 C26 9.3007 -8.6662 -1.7074 C.2 1 noname -0.0371 35 C27 11.0980 -7.1429 -0.0515 C.2 1 noname -0.0265 36 C28 10.3040 -7.8760 -2.3271 C.2 1 noname -0.0265 37 C29 11.1365 -7.1203 -1.4682 C.2 1 noname 0.0017 38 O2 11.9903 -6.2732 -2.0035 O.3 1 noname -0.2773 39 C30 13.2435 -6.9156 -2.1854 C.3 1 noname 0.0423 40 H1 8.1557 -7.6280 5.2488 H 1 noname 0.0646 41 H2 6.9398 -4.6057 1.4171 H 1 noname 0.0640 42 H3 10.9901 -2.9114 2.5767 H 1 noname 0.0447 43 H4 10.9360 -4.4517 3.6671 H 1 noname 0.0447 44 H5 8.4280 -4.0405 0.4754 H 1 noname 0.0447 45 H6 9.5055 -2.5993 1.0463 H 1 noname 0.0447 46 H7 5.3225 -6.3085 2.2292 H 1 noname 0.0640 47 H8 12.9469 -4.2958 2.1360 H 1 noname 0.0441 48 H9 11.7733 -5.7307 1.7784 H 1 noname 0.0441 49 H10 10.2214 -5.0700 -0.5516 H 1 noname 0.0441 50 H11 10.5556 -3.2471 -0.9113 H 1 noname 0.0441 51 H12 12.6867 -4.0129 -0.1832 H 1 noname 0.1223 52 H13 3.6690 -8.9416 6.6147 H 1 noname 0.0675 53 H14 7.7564 -8.1187 1.9861 H 1 noname 0.0636 54 H15 4.3012 -12.6556 3.8394 H 1 noname 0.0846 55 H16 3.6763 -11.1930 5.5415 H 1 noname 0.0631 56 H17 6.8564 -12.7392 0.0868 H 1 noname 0.0645 57 H18 8.4539 -11.1939 -1.0212 H 1 noname 0.0629 58 H19 10.0597 -7.9838 1.6388 H 1 noname 0.0630 59 H20 8.6138 -9.2284 -2.3401 H 1 noname 0.0630 60 H21 11.7971 -6.5620 0.5500 H 1 noname 0.0650 61 H22 10.4292 -7.8508 -3.4096 H 1 noname 0.0650 62 H23 13.6813 -7.1400 -1.2127 H 1 noname 0.0535 63 H24 13.0997 -7.8419 -2.7415 H 1 noname 0.0535 64 H25 13.9116 -6.2579 -2.7415 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 17 21 2 23 18 22 2 24 18 23 1 25 20 24 1 26 20 25 2 27 21 26 1 28 21 27 1 29 23 27 2 30 24 28 1 31 24 29 2 32 25 30 1 33 26 28 2 34 29 31 1 35 30 32 1 36 30 31 2 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 2 41 35 37 2 42 36 37 1 43 37 38 1 44 38 39 1 45 7 40 1 46 9 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 12 45 1 51 13 46 1 52 15 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 19 51 1 57 23 52 1 58 25 53 1 59 26 54 1 60 27 55 1 61 29 56 1 62 31 57 1 63 33 58 1 64 34 59 1 65 35 60 1 66 36 61 1 67 39 62 1 68 39 63 1 69 39 64 1 @SUBSTRUCTURE 1 noname 1