@MOLECULE 50346975 79 85 1 SMALL USER_CHARGES @ATOM 1 O1 12.2630 -1.2599 -6.4688 O.2 1 noname -0.2762 2 C1 12.0187 -1.8387 -7.5494 C.2 1 noname 0.1014 3 N1 11.7606 -3.2073 -7.5272 N.3 1 noname -0.1147 4 C2 12.0169 -1.0803 -8.7301 C.2 1 noname 0.0510 5 C3 11.7090 -3.9339 -8.7488 C.2 1 noname 0.0143 6 C4 11.4842 -3.6631 -6.2381 C.2 1 noname -0.0169 7 C5 11.7481 -1.7548 -9.9347 C.2 1 noname 0.0024 8 C6 11.8327 -5.3467 -8.9580 C.2 1 noname 0.0164 9 C7 11.5850 -3.1544 -9.9637 C.2 1 noname 0.0114 10 C8 10.2484 -3.2354 -5.6094 C.2 1 noname -0.0310 11 C9 12.4497 -4.4333 -5.5036 C.2 1 noname -0.0345 12 C10 11.6494 -5.9033 -10.2824 C.2 1 noname 0.0380 13 C11 12.2797 -6.2435 -7.9682 C.2 1 noname -0.0136 14 C12 11.3521 -3.7270 -11.2254 C.2 1 noname 0.0094 15 C13 10.0362 -3.5074 -4.2406 C.2 1 noname -0.0345 16 C14 12.2030 -4.7367 -4.1452 C.2 1 noname -0.0389 17 N2 11.3710 -5.0770 -11.3255 N.2 1 noname -0.2437 18 C15 11.8161 -7.2800 -10.6012 C.2 1 noname -0.0085 19 C16 12.5885 -7.6112 -8.2349 C.2 1 noname -0.0334 20 C17 11.0207 -4.2379 -3.4913 C.2 1 noname -0.0425 21 C18 8.8155 -3.0462 -3.5858 C.3 1 noname 0.0030 22 C19 12.2961 -8.1076 -9.5524 C.2 1 noname -0.0305 23 C20 13.2475 -8.4032 -7.2025 C.2 1 noname -0.0429 24 C21 10.8327 -4.4447 -2.0719 C.2 1 noname -0.0244 25 C22 13.1717 -9.8370 -7.1488 C.2 1 noname 0.0045 26 C23 14.0617 -7.7882 -6.1743 C.2 1 noname -0.0333 27 C24 11.3173 -5.6630 -1.4655 C.2 1 noname -0.0335 28 C25 10.1826 -3.4351 -1.2591 C.2 1 noname -0.0335 29 N3 13.8471 -10.5151 -6.1585 N.2 1 noname -0.2660 30 C26 14.7526 -8.4834 -5.1496 C.2 1 noname -0.0342 31 C27 11.1717 -5.8747 -0.0884 C.2 1 noname -0.0139 32 C28 9.9910 -3.6375 0.1171 C.2 1 noname -0.0139 33 C29 14.6074 -9.8934 -5.1912 C.2 1 noname 0.0219 34 C30 10.4893 -4.8524 0.6325 C.2 1 noname -0.0115 35 N4 15.2251 -10.6407 -4.2663 N.3 1 noname -0.1197 36 C31 10.1826 -4.9733 2.0096 C.2 1 noname 0.0117 37 O2 10.0081 -3.9938 2.7662 O.2 1 noname -0.2962 38 N5 10.0902 -6.3804 2.4602 N.3 1 noname -0.0757 39 C32 9.9829 -6.4409 3.8955 C.3 1 noname 0.0168 40 C33 9.5678 -7.9155 4.1894 C.3 1 noname -0.0244 41 C34 11.2510 -5.8037 4.5823 C.3 1 noname -0.0244 42 C35 10.2607 -8.3382 5.5237 C.3 1 noname -0.0006 43 C36 12.2779 -6.9258 4.7507 C.3 1 noname -0.0006 44 N6 11.7403 -8.0231 5.6180 N.3 1 noname -0.3061 45 C37 12.5137 -9.2436 5.3950 C.3 1 noname -0.0133 46 H1 12.2166 -0.0089 -8.7122 H 1 noname 0.0675 47 H2 11.6648 -1.1844 -10.8598 H 1 noname 0.0631 48 H3 9.4757 -2.7072 -6.1680 H 1 noname 0.0642 49 H4 13.3666 -4.7863 -5.9756 H 1 noname 0.0639 50 H5 12.3914 -5.8629 -6.9529 H 1 noname 0.0636 51 H6 11.1588 -3.1304 -12.1169 H 1 noname 0.0846 52 H7 12.9214 -5.3526 -3.6042 H 1 noname 0.0629 53 H8 11.5895 -7.6772 -11.5907 H 1 noname 0.0645 54 H9 8.9429 -3.0944 -2.5043 H 1 noname 0.0280 55 H10 8.6107 -2.0175 -3.8821 H 1 noname 0.0280 56 H11 7.9816 -3.6826 -3.8821 H 1 noname 0.0280 57 H12 12.4459 -9.1657 -9.7671 H 1 noname 0.0629 58 H13 12.5944 -10.4177 -7.8683 H 1 noname 0.0846 59 H14 14.1638 -6.7030 -6.1714 H 1 noname 0.0630 60 H15 11.8027 -6.4379 -2.0588 H 1 noname 0.0629 61 H16 9.8288 -2.5002 -1.6936 H 1 noname 0.0629 62 H17 15.3475 -7.9747 -4.3910 H 1 noname 0.0656 63 H18 11.5624 -6.7731 0.3893 H 1 noname 0.0630 64 H19 9.4888 -2.9005 0.7437 H 1 noname 0.0630 65 H20 14.7838 -11.4796 -3.9177 H 1 noname 0.1257 66 H21 16.1321 -10.3650 -3.9177 H 1 noname 0.1257 67 H22 10.0991 -7.1957 1.8640 H 1 noname 0.1316 68 H23 9.1878 -5.7974 4.2720 H 1 noname 0.0470 69 H24 8.4926 -7.9180 4.3687 H 1 noname 0.0295 70 H25 9.9895 -8.5332 3.3965 H 1 noname 0.0295 71 H26 11.6811 -5.0843 3.8854 H 1 noname 0.0295 72 H27 10.9629 -5.4865 5.5845 H 1 noname 0.0295 73 H28 9.7965 -7.7398 6.3076 H 1 noname 0.0431 74 H29 10.2030 -9.4260 5.5623 H 1 noname 0.0431 75 H30 12.4277 -7.3666 3.7651 H 1 noname 0.0431 76 H31 13.1233 -6.5007 5.2918 H 1 noname 0.0431 77 H32 12.7898 -9.6793 6.3553 H 1 noname 0.0394 78 H33 11.9122 -9.9571 4.8318 H 1 noname 0.0394 79 H34 13.4157 -9.0044 4.8318 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 2 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 12 18 2 19 13 19 1 20 14 17 2 21 15 20 2 22 15 21 1 23 16 20 1 24 18 22 1 25 19 23 1 26 19 22 2 27 20 24 1 28 23 25 2 29 23 26 1 30 24 27 2 31 24 28 1 32 25 29 1 33 26 30 2 34 27 31 1 35 28 32 2 36 29 33 2 37 30 33 1 38 31 34 2 39 32 34 1 40 33 35 1 41 34 36 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 1 46 39 41 1 47 40 42 1 48 41 43 1 49 42 44 1 50 43 44 1 51 44 45 1 52 4 46 1 53 7 47 1 54 10 48 1 55 11 49 1 56 13 50 1 57 14 51 1 58 16 52 1 59 18 53 1 60 21 54 1 61 21 55 1 62 21 56 1 63 22 57 1 64 25 58 1 65 26 59 1 66 27 60 1 67 28 61 1 68 30 62 1 69 31 63 1 70 32 64 1 71 35 65 1 72 35 66 1 73 38 67 1 74 39 68 1 75 40 69 1 76 40 70 1 77 41 71 1 78 41 72 1 79 42 73 1 80 42 74 1 81 43 75 1 82 43 76 1 83 45 77 1 84 45 78 1 85 45 79 1 @SUBSTRUCTURE 1 noname 1