@MOLECULE 101690444 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3751 -7.3774 -3.7522 O.3 1 noname -0.3049 2 O2 -5.6752 -5.7219 -4.6335 O.3 1 noname -0.3514 3 O3 -6.2395 -5.4458 0.6324 O.2 1 noname -0.2883 4 O4 -2.5478 -5.9853 -1.1313 O.2 1 noname -0.2735 5 O5 -2.5083 -8.1140 -5.8950 O.2 1 noname -0.2915 6 N1 -4.4314 -5.3846 -2.5971 N.3 1 noname -0.0076 7 N2 -6.1553 -7.0883 -1.1261 N.3 1 noname -0.0572 8 N3 -2.2490 -6.3430 -4.2791 N.3 1 noname -0.0517 9 N4 -2.5084 -6.7860 -8.9207 N.3 1 noname -0.2978 10 N5 -7.4011 -4.0216 -10.3877 N.3 1 noname -0.0863 11 C1 -6.4656 -7.0543 -2.5982 C.3 1 noname 0.0870 12 C2 -5.2965 -6.3280 -3.3848 C.3 1 noname 0.2535 13 C3 -5.0821 -4.7412 -1.4221 C.3 1 noname 0.0987 14 C4 -7.9825 -6.6720 -2.6642 C.3 1 noname -0.0291 15 C5 -7.3580 -7.7061 -0.5024 C.3 1 noname 0.0065 16 C6 -8.5439 -7.4254 -1.4425 C.3 1 noname -0.0381 17 C7 -5.8689 -5.7443 -0.5235 C.2 1 noname 0.0539 18 C8 -3.0414 -7.1002 -3.2986 C.3 1 noname 0.2017 19 C9 -5.9448 -3.5549 -1.8924 C.3 1 noname -0.0197 20 C10 -3.2312 -6.1278 -2.1683 C.2 1 noname 0.0859 21 C11 -5.0592 -2.5314 -2.6057 C.3 1 noname -0.0516 22 C12 -2.3286 -8.3566 -2.7616 C.3 1 noname -0.0125 23 C13 -6.6111 -2.8974 -0.6822 C.3 1 noname -0.0605 24 C14 -1.7401 -5.8946 -6.6507 C.3 1 noname 0.0641 25 C15 -2.2062 -6.9314 -5.6251 C.2 1 noname 0.0519 26 C16 -3.8616 -6.3805 -8.4388 C.3 1 noname 0.0390 27 C17 -1.3934 -6.6984 -7.9297 C.3 1 noname 0.0132 28 C18 -3.7982 -5.0525 -7.7510 C.2 1 noname -0.0338 29 C19 -5.9161 -1.3531 -3.0729 C.3 1 noname -0.0650 30 C20 -2.7625 -4.8830 -6.9034 C.2 1 noname -0.0507 31 C21 -4.8359 -6.5537 -9.6497 C.3 1 noname 0.0279 32 C22 -4.7374 -4.0343 -7.9985 C.2 1 noname -0.0209 33 C23 -5.7871 -5.4424 -9.7854 C.2 1 noname -0.0316 34 C24 -5.6899 -4.3056 -9.0112 C.2 1 noname -0.0232 35 C25 -2.5709 -8.1412 -9.4655 C.3 1 noname -0.0127 36 C26 -6.6915 -3.4265 -9.4061 C.2 1 noname -0.0867 37 C27 -6.8723 -5.2466 -10.6395 C.2 1 noname -0.1250 38 C28 -4.8449 -2.7518 -7.3692 C.2 1 noname -0.0415 39 C29 -6.7944 -2.1553 -8.7785 C.2 1 noname -0.0440 40 C30 -5.8607 -1.8205 -7.7537 C.2 1 noname -0.0472 41 H1 -6.4915 -8.0648 -3.0584 H 1 noname 0.0544 42 H2 -4.3645 -4.2224 -0.7715 H 1 noname 0.0573 43 H3 -8.4207 -7.0796 -3.5752 H 1 noname 0.0286 44 H4 -8.1045 -5.5971 -2.5304 H 1 noname 0.0286 45 H5 -7.5441 -7.2418 0.4660 H 1 noname 0.0435 46 H6 -7.1887 -8.7793 -0.4152 H 1 noname 0.0435 47 H7 -9.2721 -6.7962 -0.9307 H 1 noname 0.0280 48 H8 -8.9514 -8.3783 -1.7802 H 1 noname 0.0280 49 H9 -6.7117 -3.9131 -2.5792 H 1 noname 0.0321 50 H10 -6.0987 -6.3938 -5.2076 H 1 noname 0.2151 51 H11 -4.5845 -2.9999 -3.4679 H 1 noname 0.0267 52 H12 -4.2923 -2.1732 -1.9189 H 1 noname 0.0267 53 H13 -1.7899 -5.5185 -4.0547 H 1 noname 0.1344 54 H14 -1.3241 -8.0914 -2.4318 H 1 noname 0.0279 55 H15 -2.8916 -8.7625 -1.9212 H 1 noname 0.0279 56 H16 -2.2658 -9.1045 -3.5521 H 1 noname 0.0279 57 H17 -7.2215 -2.0579 -1.0150 H 1 noname 0.0234 58 H18 -7.2420 -3.6265 -0.1740 H 1 noname 0.0234 59 H19 -5.8442 -2.5391 0.0047 H 1 noname 0.0234 60 H20 -0.8399 -5.4161 -6.2627 H 1 noname 0.0454 61 H21 -4.2089 -7.1138 -7.7039 H 1 noname 0.0521 62 H22 -1.0743 -7.7030 -7.6522 H 1 noname 0.0441 63 H23 -0.5515 -6.2487 -8.4560 H 1 noname 0.0441 64 H24 -5.2851 -0.6239 -3.5811 H 1 noname 0.0230 65 H25 -6.6829 -1.7113 -3.7597 H 1 noname 0.0230 66 H26 -6.3907 -0.8846 -2.2107 H 1 noname 0.0230 67 H27 -2.6912 -4.0201 -6.4233 H 1 noname 0.0588 68 H28 -5.3838 -7.4901 -9.5443 H 1 noname 0.0336 69 H29 -4.2924 -6.6171 -10.5925 H 1 noname 0.0336 70 H30 -1.5827 -8.4373 -9.8174 H 1 noname 0.0394 71 H31 -3.2753 -8.1664 -10.2969 H 1 noname 0.0394 72 H32 -2.9014 -8.8303 -8.6883 H 1 noname 0.0394 73 H33 -7.2112 -5.9110 -11.3353 H 1 noname 0.0792 74 H34 -4.1853 -2.4981 -6.6337 H 1 noname 0.0629 75 H35 -8.1669 -3.6357 -10.8411 H 1 noname 0.1522 76 H36 -7.5214 -1.4957 -9.0556 H 1 noname 0.0642 77 H37 -5.9175 -0.9125 -7.2924 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 18 1 3 12 2 1 4 2 50 1 5 3 17 2 6 4 20 2 7 5 25 2 8 6 12 1 9 6 13 1 10 6 20 1 11 7 11 1 12 7 15 1 13 7 17 1 14 18 8 1 15 8 25 1 16 8 53 1 17 9 26 1 18 9 27 1 19 9 35 1 20 10 36 1 21 10 37 1 22 10 75 1 23 11 12 1 24 11 14 1 25 11 41 1 26 13 17 1 27 13 19 1 28 13 42 1 29 14 16 1 30 14 43 1 31 14 44 1 32 15 16 1 33 15 45 1 34 15 46 1 35 16 47 1 36 16 48 1 37 18 20 1 38 18 22 1 39 19 21 1 40 19 23 1 41 19 49 1 42 21 29 1 43 21 51 1 44 21 52 1 45 22 54 1 46 22 55 1 47 22 56 1 48 23 57 1 49 23 58 1 50 23 59 1 51 24 25 1 52 24 27 1 53 24 30 1 54 24 60 1 55 26 28 1 56 26 31 1 57 26 61 1 58 27 62 1 59 27 63 1 60 28 30 2 61 28 32 1 62 29 64 1 63 29 65 1 64 29 66 1 65 30 67 1 66 31 33 1 67 31 68 1 68 31 69 1 69 32 34 2 70 32 38 1 71 33 34 1 72 33 37 2 73 34 36 1 74 35 70 1 75 35 71 1 76 35 72 1 77 36 39 2 78 37 73 1 79 38 40 2 80 38 74 1 81 39 40 1 82 39 76 1 83 40 77 1 @SUBSTRUCTURE 1 noname 1