@MOLECULE 125325 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.9040 -2.2635 1.5748 S 1 noname -0.0613 2 O1 8.2165 -1.4649 2.9138 O.2 1 noname -0.1932 3 O2 9.2482 -2.4589 0.7483 O.2 1 noname -0.1932 4 N1 6.7653 -1.3710 0.6227 N.3 1 noname 0.0110 5 C1 7.2120 -3.8739 1.9843 C.3 1 noname 0.0604 6 C2 7.4272 -0.1469 0.0708 C.3 1 noname 0.0290 7 C3 6.0035 -2.3130 -0.2571 C.3 1 noname 0.0290 8 C4 7.6942 -0.2133 -1.4565 C.3 1 noname 0.0130 9 C5 5.5519 -1.6601 -1.5868 C.3 1 noname 0.0130 10 N2 6.6740 -0.9511 -2.3101 N.3 1 noname -0.2938 11 C6 7.2831 -1.7759 -3.4261 C.3 1 noname 0.0337 12 C7 8.4061 -1.1325 -4.1504 C.2 1 noname -0.0282 13 C8 6.2864 -2.3175 -4.5126 C.3 1 noname -0.0453 14 C9 9.6634 -1.7873 -4.1785 C.2 1 noname 0.0182 15 C10 8.2571 0.0979 -4.8560 C.2 1 noname 0.0039 16 N3 10.6842 -1.2124 -4.8626 N.2 1 noname -0.2454 17 C11 9.3131 0.7064 -5.5577 C.2 1 noname 0.0133 18 C12 10.5434 -0.0224 -5.5186 C.2 1 noname 0.0633 19 C13 9.0987 1.9757 -6.1946 C.2 1 noname 0.0827 20 N4 11.7252 0.5480 -5.8890 N.3 1 noname 0.0131 21 N5 10.1211 2.6193 -6.8390 N.2 1 noname -0.2172 22 N6 7.8591 2.5871 -6.1595 N.2 1 noname -0.2385 23 C14 12.4300 1.3491 -5.0307 C.2 1 noname -0.0101 24 C15 9.9225 3.8103 -7.4721 C.2 1 noname 0.0964 25 C16 7.6383 3.7740 -6.7879 C.2 1 noname 0.0686 26 C17 13.6558 1.9118 -5.5241 C.2 1 noname 0.0077 27 C18 12.0264 1.6627 -3.6884 C.2 1 noname -0.0265 28 N7 8.6738 4.3591 -7.4536 N.2 1 noname -0.2274 29 N8 10.9325 4.4287 -8.0991 N.3 1 noname -0.0771 30 C19 6.3226 4.4058 -6.7499 C.3 1 noname 0.0696 31 N9 14.3825 2.7269 -4.6738 N.2 1 noname -0.2277 32 C20 12.7901 2.4996 -2.8448 C.2 1 noname 0.0028 33 C21 13.9972 3.0302 -3.3832 C.2 1 noname 0.0326 34 O3 14.7708 3.8362 -2.6254 O.3 1 noname -0.2487 35 C22 15.7125 3.0513 -1.9087 C.3 1 noname 0.0440 36 H1 7.1646 -3.9841 3.0677 H 1 noname 0.0440 37 H2 6.2085 -3.9550 1.5666 H 1 noname 0.0440 38 H3 7.8438 -4.6577 1.5666 H 1 noname 0.0440 39 H4 6.7098 0.6590 0.2254 H 1 noname 0.0458 40 H5 8.4031 -0.1081 0.5548 H 1 noname 0.0458 41 H6 6.7102 -3.1004 -0.5193 H 1 noname 0.0458 42 H7 5.0964 -2.5567 0.2958 H 1 noname 0.0458 43 H8 7.6512 0.8186 -1.8050 H 1 noname 0.0444 44 H9 8.6138 -0.7879 -1.5669 H 1 noname 0.0444 45 H10 5.2499 -2.4754 -2.2441 H 1 noname 0.0444 46 H11 4.8374 -0.8810 -1.3211 H 1 noname 0.0444 47 H12 7.7026 -2.5808 -2.8225 H 1 noname 0.0515 48 H13 5.4313 -2.7823 -4.0217 H 1 noname 0.0250 49 H14 5.9432 -1.4912 -5.1350 H 1 noname 0.0250 50 H15 6.7931 -3.0551 -5.1350 H 1 noname 0.0250 51 H16 9.8457 -2.7355 -3.6728 H 1 noname 0.0843 52 H17 7.2885 0.5978 -4.8592 H 1 noname 0.0635 53 H18 12.0854 0.3739 -6.8164 H 1 noname 0.1358 54 H19 14.0296 1.7228 -6.5303 H 1 noname 0.0857 55 H20 11.0997 1.2471 -3.2926 H 1 noname 0.0641 56 H21 11.7699 3.9158 -8.3354 H 1 noname 0.1273 57 H22 10.8564 5.4077 -8.3354 H 1 noname 0.1273 58 H23 6.0194 4.5515 -5.7131 H 1 noname 0.0312 59 H24 6.3684 5.3711 -7.2541 H 1 noname 0.0312 60 H25 5.5979 3.7666 -7.2541 H 1 noname 0.0312 61 H26 12.4642 2.7248 -1.8294 H 1 noname 0.0667 62 H27 15.5550 3.1826 -0.8382 H 1 noname 0.0535 63 H28 15.5828 2.0008 -2.1689 H 1 noname 0.0535 64 H29 16.7224 3.3680 -2.1689 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 13 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 15 52 1 56 20 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1