@MOLECULE 59717278 55 59 1 SMALL USER_CHARGES @ATOM 1 I1 7.4986 1.7346 -1.7575 I 1 noname -0.0442 2 F1 5.6340 -1.9701 1.6657 F 1 noname -0.1615 3 O1 1.8797 -0.7622 2.4070 O.2 1 noname -0.2810 4 O2 -2.2415 0.8819 1.9136 O.2 1 noname -0.2610 5 O3 0.9045 -3.3713 -3.0660 O.2 1 noname -0.2896 6 N1 -0.2949 -0.1878 2.3071 N.3 1 noname 0.1032 7 N2 -1.4123 -0.4130 0.1750 N.3 1 noname -0.1036 8 N3 1.7936 -3.0628 -1.0044 N.3 1 noname 0.0305 9 N4 3.1372 -2.0307 0.5913 N.3 1 noname -0.0103 10 N5 -6.3052 -0.8007 -0.0675 N.3 1 noname -0.1545 11 C1 -0.2265 0.2098 3.7199 C.3 1 noname 0.0267 12 C2 -0.3825 -1.0319 4.6385 C.3 1 noname -0.0350 13 C3 -1.4259 0.0615 4.6907 C.3 1 noname -0.0350 14 C4 0.8096 -0.7767 1.7564 C.2 1 noname 0.0857 15 C5 -1.3564 0.1009 1.4764 C.2 1 noname 0.0963 16 C6 0.7893 -1.4036 0.4920 C.2 1 noname 0.0598 17 C7 -0.3473 -1.1937 -0.3477 C.2 1 noname 0.0638 18 C8 1.8819 -2.2236 0.0699 C.2 1 noname -0.0679 19 C9 -0.1526 -1.7722 -1.6662 C.2 1 noname 0.0748 20 C10 -2.6286 -0.2186 -0.4736 C.2 1 noname -0.0210 21 C11 0.8375 -2.7781 -1.9396 C.2 1 noname 0.0567 22 C12 -0.8006 -1.2388 -2.8803 C.3 1 noname -0.0332 23 C13 -3.8700 -0.6507 0.1075 C.2 1 noname -0.0383 24 C14 2.6921 -4.1986 -1.1562 C.3 1 noname 0.0006 25 C15 -2.7774 0.5313 -1.6807 C.2 1 noname -0.0602 26 C16 4.0767 -1.1759 0.0604 C.2 1 noname 0.0209 27 C17 -5.1002 -0.4966 -0.6064 C.2 1 noname -0.0274 28 C18 -3.9527 0.5467 -2.4588 C.2 1 noname -0.0560 29 C19 -5.1308 0.0118 -1.9190 C.2 1 noname -0.0650 30 C20 5.3790 -1.1785 0.6542 C.2 1 noname 0.0252 31 C21 3.7866 -0.3231 -1.0535 C.2 1 noname -0.0360 32 C22 6.4202 -0.3464 0.1472 C.2 1 noname 0.0124 33 C23 4.8178 0.5029 -1.5634 C.2 1 noname -0.0412 34 C24 6.0973 0.4780 -0.9634 C.2 1 noname -0.0345 35 H1 0.7766 0.4723 4.0559 H 1 noname 0.0478 36 H2 -0.7634 -1.8700 4.0549 H 1 noname 0.0283 37 H3 0.2888 -1.1086 5.4938 H 1 noname 0.0283 38 H4 -2.3085 -0.2514 4.1328 H 1 noname 0.0283 39 H5 -1.4163 0.4787 5.6977 H 1 noname 0.0283 40 H6 3.5479 -2.8906 0.7722 H 1 noname 0.1353 41 H7 -1.4270 -2.0110 -3.3269 H 1 noname 0.0282 42 H8 -1.4165 -0.3793 -2.6156 H 1 noname 0.0282 43 H9 -0.0368 -0.9322 -3.5949 H 1 noname 0.0282 44 H10 -3.8735 -1.0517 1.0457 H 1 noname 0.0656 45 H11 2.5759 -4.8700 -0.3054 H 1 noname 0.0403 46 H12 2.4511 -4.7321 -2.0756 H 1 noname 0.0403 47 H13 3.7218 -3.8439 -1.2011 H 1 noname 0.0403 48 H14 -1.9992 1.0666 -2.0387 H 1 noname 0.0639 49 H15 -3.9461 0.9408 -3.3996 H 1 noname 0.0623 50 H16 -5.9918 -0.0086 -2.4656 H 1 noname 0.0639 51 H17 2.8560 -0.3111 -1.4709 H 1 noname 0.0640 52 H18 -6.1819 -1.1230 0.8391 H 1 noname 0.1242 53 H19 -6.8635 -0.0076 -0.0555 H 1 noname 0.1242 54 H20 7.3519 -0.3433 0.5623 H 1 noname 0.0665 55 H21 4.6379 1.1134 -2.3604 H 1 noname 0.0634 @BOND 1 1 34 1 2 2 30 1 3 3 14 2 4 4 15 2 5 5 21 2 6 6 11 1 7 6 14 1 8 6 15 1 9 7 15 1 10 7 17 1 11 7 20 1 12 8 18 1 13 8 21 1 14 8 24 1 15 9 18 1 16 9 26 1 17 9 40 1 18 10 27 1 19 10 52 1 20 10 53 1 21 11 12 1 22 11 13 1 23 11 35 1 24 12 13 1 25 12 36 1 26 12 37 1 27 13 38 1 28 13 39 1 29 14 16 1 30 16 17 1 31 16 18 2 32 17 19 2 33 19 21 1 34 19 22 1 35 20 23 1 36 20 25 2 37 22 41 1 38 22 42 1 39 22 43 1 40 23 27 2 41 23 44 1 42 24 45 1 43 24 46 1 44 24 47 1 45 25 28 1 46 25 48 1 47 26 30 2 48 26 31 1 49 27 29 1 50 28 29 2 51 28 49 1 52 29 50 1 53 30 32 1 54 31 33 2 55 31 51 1 56 32 34 2 57 32 54 1 58 33 34 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1