@MOLECULE 50363447 54 58 1 SMALL USER_CHARGES @ATOM 1 F1 3.5355 4.1721 1.7175 F 1 noname -0.1623 2 C1 3.4706 3.6332 0.5351 C.2 1 noname 0.0200 3 C2 2.6980 2.4959 0.3311 C.2 1 noname 0.0192 4 C3 4.1740 4.1949 -0.5241 C.2 1 noname -0.0107 5 N1 2.0200 1.9545 1.3522 N.3 1 noname 0.0226 6 C4 2.6287 1.9202 -0.9322 C.2 1 noname -0.0413 7 C5 4.1047 3.6192 -1.7874 C.2 1 noname -0.0665 8 C6 1.3521 0.8751 0.9226 C.2 1 noname -0.0031 9 C7 3.3320 2.4819 -1.9914 C.2 1 noname -0.0647 10 N2 1.9212 -0.2214 0.3734 N.2 1 noname -0.2269 11 N3 0.0105 0.7220 0.9744 N.3 1 noname 0.0135 12 C8 0.9209 -1.0676 0.0983 C.2 1 noname 0.0216 13 C9 -0.2949 -0.4952 0.4933 C.2 1 noname 0.0608 14 C10 -0.8654 1.7542 1.4072 C.3 1 noname -0.0300 15 C11 0.8685 -2.3568 -0.4716 C.2 1 noname 0.0498 16 N4 -1.4999 -1.1295 0.3700 N.2 1 noname -0.2203 17 C12 -1.3006 2.6481 0.2524 C.3 1 noname -0.0340 18 C13 -2.2029 1.3443 2.0392 C.3 1 noname -0.0340 19 N5 -0.3652 -2.9595 -0.5696 N.2 1 noname -0.2433 20 C14 -1.5424 -2.3843 -0.1591 C.2 1 noname 0.0861 21 C15 -2.3761 3.4999 0.9078 C.3 1 noname -0.0514 22 C16 -3.0903 2.5802 1.9019 C.3 1 noname -0.0514 23 N6 -2.7046 -3.0409 -0.2760 N.3 1 noname 0.0277 24 C17 -3.2538 -2.7683 -1.4675 C.2 1 noname -0.0405 25 C18 -4.4716 -3.3392 -1.8184 C.2 1 noname -0.0438 26 C19 -2.6057 -1.9147 -2.3525 C.2 1 noname -0.0438 27 C20 -5.0413 -3.0565 -3.0544 C.2 1 noname -0.0305 28 C21 -3.1753 -1.6319 -3.5885 C.2 1 noname -0.0305 29 C22 -4.3932 -2.2028 -3.9394 C.2 1 noname -0.0205 30 O1 -4.9464 -1.9282 -5.1398 O.3 1 noname -0.2809 31 C23 -5.7844 -0.7876 -5.0250 C.3 1 noname 0.0423 32 H1 4.7799 5.0867 -0.3641 H 1 noname 0.0653 33 H2 2.0133 2.3056 2.2992 H 1 noname 0.1371 34 H3 2.0228 1.0284 -1.0922 H 1 noname 0.0640 35 H4 4.6562 4.0596 -2.6180 H 1 noname 0.0623 36 H5 3.2777 2.0304 -2.9821 H 1 noname 0.0623 37 H6 -0.1773 2.1747 2.1406 H 1 noname 0.0510 38 H7 1.7592 -2.8744 -0.8276 H 1 noname 0.0865 39 H8 -0.4657 3.2957 -0.0155 H 1 noname 0.0285 40 H9 -1.7722 2.0245 -0.5071 H 1 noname 0.0285 41 H10 -2.6356 0.5553 1.4240 H 1 noname 0.0285 42 H11 -2.0324 1.1748 3.1024 H 1 noname 0.0285 43 H12 -1.8720 4.2781 1.4809 H 1 noname 0.0267 44 H13 -3.0942 3.7715 0.1341 H 1 noname 0.0267 45 H14 -4.0262 2.2625 1.4425 H 1 noname 0.0267 46 H15 -3.1012 3.0849 2.8680 H 1 noname 0.0267 47 H16 -3.1048 -3.6475 0.4255 H 1 noname 0.1373 48 H17 -4.9799 -4.0086 -1.1244 H 1 noname 0.0640 49 H18 -1.6507 -1.4670 -2.0774 H 1 noname 0.0640 50 H19 -5.9963 -3.5041 -3.3296 H 1 noname 0.0650 51 H20 -2.6671 -0.9625 -4.2826 H 1 noname 0.0650 52 H21 -5.9496 -0.5627 -3.9713 H 1 noname 0.0535 53 H22 -5.3061 0.0647 -5.5078 H 1 noname 0.0535 54 H23 -6.7406 -0.9891 -5.5078 H 1 noname 0.0535 @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 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 13 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 16 20 2 22 17 21 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 4 32 1 37 5 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 14 37 1 42 15 38 1 43 17 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 31 52 1 57 31 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1