@MOLECULE 71752085 60 64 1 SMALL USER_CHARGES @ATOM 1 F1 -3.3064 0.2850 4.9030 F 1 noname -0.1631 2 O1 6.1319 -1.9849 -0.9920 O.3 1 noname -0.1999 3 O2 -0.7089 -0.2099 0.8564 O.3 1 noname -0.2993 4 O3 5.2852 -4.0868 -1.0335 O.2 1 noname -0.2519 5 O4 10.2704 0.0042 -2.8624 O.2 1 noname -0.2888 6 N1 4.2943 -2.5151 0.2217 N.3 1 noname -0.0284 7 N2 11.1840 -1.3669 -4.4406 N.3 1 noname 0.0441 8 N3 0.5055 -0.6733 0.7102 N.2 1 noname -0.1272 9 N4 10.2618 -3.4885 -4.7992 N.2 1 noname -0.2301 10 C1 2.3048 -1.6818 2.1420 C.3 1 noname 0.0067 11 C2 2.2774 -3.0876 1.4575 C.3 1 noname -0.0312 12 C3 3.4950 -0.7416 1.7792 C.3 1 noname -0.0312 13 C4 4.6833 -1.5445 1.2259 C.3 1 noname 0.0087 14 C5 3.0014 -3.1466 0.1106 C.3 1 noname 0.0087 15 C6 1.0120 -1.0188 1.9102 C.2 1 noname 0.0824 16 C7 0.0645 -0.7407 2.8723 C.2 1 noname 0.0464 17 C8 12.0415 -0.1755 -6.3639 C.3 1 noname -0.0390 18 C9 12.1261 -0.3489 -4.8393 C.3 1 noname 0.0123 19 C10 12.2508 -1.5286 -7.1146 C.3 1 noname -0.0455 20 C11 12.0473 -2.8165 -6.2677 C.3 1 noname 0.0008 21 C12 5.2324 -2.9005 -0.6285 C.2 1 noname 0.0512 22 C13 11.1806 -2.5536 -5.1162 C.2 1 noname -0.0138 23 C14 9.2115 -1.9908 -3.2206 C.2 1 noname 0.0738 24 C15 10.2564 -1.0918 -3.4934 C.2 1 noname 0.0601 25 C16 -1.0208 -0.2460 2.1745 C.2 1 noname 0.0888 26 C17 8.1804 -1.4392 -2.2806 C.3 1 noname 0.0032 27 C18 9.2754 -3.2598 -3.8964 C.2 1 noname 0.0471 28 C19 7.1007 -2.3893 -1.8941 C.3 1 noname 0.0620 29 C20 0.0582 -0.8989 4.2699 C.2 1 noname -0.0023 30 C21 -2.1937 0.1121 2.8457 C.2 1 noname 0.0635 31 C22 8.4309 -4.4632 -3.8746 C.3 1 noname -0.0217 32 C23 -1.1112 -0.5366 4.9525 C.2 1 noname 0.0068 33 C24 -2.2301 -0.0386 4.2479 C.2 1 noname 0.0451 34 H1 2.4072 -1.8931 3.2105 H 1 noname 0.0370 35 H2 3.2000 0.0026 1.0340 H 1 noname 0.0286 36 H3 3.7978 -0.1743 2.6723 H 1 noname 0.0286 37 H4 1.2522 -3.4432 1.3213 H 1 noname 0.0286 38 H5 2.7555 -3.8123 2.1216 H 1 noname 0.0286 39 H6 5.1197 -2.1203 2.0335 H 1 noname 0.0436 40 H7 5.4717 -0.8292 0.9416 H 1 noname 0.0436 41 H8 2.3750 -2.7043 -0.6715 H 1 noname 0.0436 42 H9 3.1154 -4.1949 -0.1636 H 1 noname 0.0436 43 H10 11.0523 0.2353 -6.6001 H 1 noname 0.0280 44 H11 12.7969 0.5512 -6.6607 H 1 noname 0.0280 45 H12 11.9170 0.6326 -4.4025 H 1 noname 0.0440 46 H13 13.1276 -0.6201 -4.5104 H 1 noname 0.0440 47 H14 11.5805 -1.5477 -7.9745 H 1 noname 0.0271 48 H15 13.2716 -1.5513 -7.4928 H 1 noname 0.0271 49 H16 11.6210 -3.6043 -6.8973 H 1 noname 0.0342 50 H17 13.0189 -3.1632 -5.9056 H 1 noname 0.0342 51 H18 7.7068 -0.5866 -2.7594 H 1 noname 0.0342 52 H19 8.6854 -1.1412 -1.3650 H 1 noname 0.0342 53 H20 6.5211 -2.6256 -2.7805 H 1 noname 0.0577 54 H21 7.5795 -3.1988 -1.3664 H 1 noname 0.0577 55 H22 0.8685 -1.2613 4.7775 H 1 noname 0.0631 56 H23 -2.9947 0.4681 2.3264 H 1 noname 0.0682 57 H24 7.6724 -4.4576 -3.1188 H 1 noname 0.0296 58 H25 7.9687 -4.6005 -4.8522 H 1 noname 0.0296 59 H26 9.0832 -5.3296 -3.7656 H 1 noname 0.0296 60 H27 -1.1451 -0.6381 5.9676 H 1 noname 0.0653 @BOND 1 1 33 1 2 2 21 1 3 2 28 1 4 3 8 1 5 3 25 1 6 4 21 2 7 5 24 2 8 6 13 1 9 6 14 1 10 6 21 1 11 7 18 1 12 7 22 1 13 7 24 1 14 8 15 2 15 9 22 2 16 9 27 1 17 10 11 1 18 10 12 1 19 10 15 1 20 10 34 1 21 11 14 1 22 11 37 1 23 11 38 1 24 12 13 1 25 12 35 1 26 12 36 1 27 13 39 1 28 13 40 1 29 14 41 1 30 14 42 1 31 15 16 1 32 16 25 2 33 16 29 1 34 17 18 1 35 17 19 1 36 17 43 1 37 17 44 1 38 18 45 1 39 18 46 1 40 19 20 1 41 19 47 1 42 19 48 1 43 20 22 1 44 20 49 1 45 20 50 1 46 23 24 1 47 23 26 1 48 23 27 2 49 25 30 1 50 26 28 1 51 26 51 1 52 26 52 1 53 27 31 1 54 28 53 1 55 28 54 1 56 29 32 2 57 29 55 1 58 30 33 2 59 30 56 1 60 31 57 1 61 31 58 1 62 31 59 1 63 32 33 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1