@MOLECULE 50394839 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 5.4978 -5.4207 2.2125 O.3 1 noname -0.2487 2 C1 4.7535 -4.4714 1.6063 C.2 1 noname 0.0326 3 C2 5.4471 -5.2352 3.6194 C.3 1 noname 0.0440 4 N1 5.3329 -3.2706 1.2365 N.2 1 noname -0.2277 5 C3 3.3754 -4.7069 1.3488 C.2 1 noname 0.0027 6 C4 4.6571 -2.2399 0.6128 C.2 1 noname 0.0077 7 C5 2.6732 -3.6486 0.7064 C.2 1 noname -0.0265 8 C6 3.2627 -2.4161 0.3254 C.2 1 noname -0.0101 9 N2 2.6247 -1.3758 -0.2925 N.3 1 noname 0.0120 10 C7 1.4383 -0.8658 -0.8234 C.2 1 noname 0.0571 11 N3 1.8231 0.3784 -1.2629 N.2 1 noname -0.2485 12 C8 0.0504 -1.2567 -1.0160 C.2 1 noname 0.0099 13 C9 1.0239 1.2971 -1.8701 C.2 1 noname 0.0093 14 C10 -0.6440 -2.4715 -0.6701 C.2 1 noname 0.0827 15 C11 -0.7948 -0.2898 -1.6562 C.2 1 noname -0.0044 16 C12 -0.3247 0.9608 -2.0761 C.2 1 noname -0.0355 17 N4 -1.9966 -2.6099 -0.9630 N.2 1 noname -0.2173 18 N5 -0.0332 -3.5218 -0.0550 N.2 1 noname -0.2387 19 C13 -1.2410 1.8959 -2.7210 C.3 1 noname 0.0409 20 C14 -2.6964 -3.7345 -0.6577 C.2 1 noname 0.0964 21 C15 -0.6918 -4.6732 0.2728 C.2 1 noname 0.0686 22 C16 -1.2261 1.6748 -4.1641 C.2 1 noname -0.0549 23 N6 -2.0176 -4.7440 -0.0425 N.2 1 noname -0.2275 24 N7 -3.9995 -3.8462 -0.9493 N.3 1 noname -0.0771 25 C17 -0.0062 -5.7808 0.9323 C.3 1 noname 0.0696 26 C18 -2.0249 2.4521 -4.9946 C.2 1 noname -0.0601 27 C19 -0.4129 0.6871 -4.7075 C.2 1 noname -0.0601 28 C20 -2.0107 2.2417 -6.3685 C.2 1 noname -0.0621 29 C21 -0.3987 0.4766 -6.0814 C.2 1 noname -0.0621 30 C22 -1.1976 1.2539 -6.9119 C.2 1 noname -0.0657 31 H1 5.4292 -6.2066 4.1135 H 1 noname 0.0535 32 H2 6.3259 -4.6783 3.9444 H 1 noname 0.0535 33 H3 4.5471 -4.6783 3.8802 H 1 noname 0.0535 34 H4 2.8874 -5.6411 1.6268 H 1 noname 0.0667 35 H5 5.1994 -1.3290 0.3591 H 1 noname 0.0857 36 H6 1.6141 -3.7914 0.4919 H 1 noname 0.0641 37 H7 3.3461 -0.6782 -0.4069 H 1 noname 0.1358 38 H8 1.4433 2.2554 -2.1765 H 1 noname 0.0842 39 H9 -1.8464 -0.5167 -1.8321 H 1 noname 0.0635 40 H10 -2.2432 1.6438 -2.3743 H 1 noname 0.0366 41 H11 -0.8410 2.8955 -2.5515 H 1 noname 0.0366 42 H12 -4.5653 -3.0168 -1.0592 H 1 noname 0.1273 43 H13 -4.4159 -4.7598 -1.0592 H 1 noname 0.1273 44 H14 -0.0799 -5.6617 2.0132 H 1 noname 0.0312 45 H15 -0.4702 -6.7222 0.6380 H 1 noname 0.0312 46 H16 1.0433 -5.7853 0.6380 H 1 noname 0.0312 47 H17 -2.6625 3.2267 -4.5684 H 1 noname 0.0625 48 H18 0.2135 0.0775 -4.0563 H 1 noname 0.0625 49 H19 -2.6372 2.8512 -7.0197 H 1 noname 0.0622 50 H20 0.2389 -0.2980 -6.5076 H 1 noname 0.0622 51 H21 -1.1865 1.0889 -7.9893 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 22 26 2 29 22 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 13 38 1 42 15 39 1 43 19 40 1 44 19 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1