@MOLECULE 245501 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 4.6563 5.9594 1.9719 O.2 1 noname -0.2509 2 C1 3.9273 5.2044 2.6510 C.2 1 noname 0.1307 3 N1 4.2548 3.9414 3.0293 N.3 1 noname -0.1035 4 N2 2.7029 5.5259 3.1136 N.3 1 noname -0.1054 5 C2 3.2299 3.4670 3.7829 C.2 1 noname 0.0297 6 C3 5.4023 3.1635 2.6350 C.3 1 noname 0.0470 7 C4 2.2470 4.4603 3.7837 C.2 1 noname 0.0326 8 C5 2.0302 6.7510 2.9274 C.3 1 noname 0.0008 9 C6 3.0158 2.2501 4.4753 C.2 1 noname 0.0154 10 C7 6.8183 3.8372 2.7004 C.3 1 noname 0.0632 11 C8 5.1311 2.4072 1.2905 C.3 1 noname -0.0322 12 C9 0.9939 4.2768 4.4009 C.2 1 noname 0.0271 13 C10 1.7201 2.0783 5.0858 C.2 1 noname 0.0415 14 C11 3.9850 1.2305 4.6346 C.2 1 noname -0.0108 15 O2 7.6942 3.3906 1.6283 O.3 1 noname -0.3796 16 C12 5.7104 3.1022 0.0299 C.3 1 noname -0.0280 17 N3 0.7884 3.0759 5.0143 N.2 1 noname -0.2397 18 C13 1.3654 0.9102 5.8023 C.2 1 noname -0.0078 19 C14 3.6968 0.0462 5.3798 C.2 1 noname -0.0326 20 C15 7.1677 3.6065 0.2832 C.3 1 noname 0.0468 21 C16 2.3724 -0.0775 5.9313 C.2 1 noname -0.0274 22 C17 4.7242 -0.9823 5.5724 C.2 1 noname -0.0208 23 C18 4.4483 -2.1638 6.3332 C.2 1 noname 0.0165 24 C19 6.0477 -0.8398 5.0258 C.2 1 noname -0.0199 25 N4 5.4341 -3.0971 6.4855 N.2 1 noname -0.2232 26 C20 7.0704 -1.7958 5.1933 C.2 1 noname 0.0074 27 C21 6.6846 -2.9485 5.9368 C.2 1 noname 0.0575 28 O3 7.5915 -3.9356 6.1495 O.3 1 noname -0.2422 29 C22 7.4610 -4.8949 5.0954 C.3 1 noname 0.0563 30 C23 8.4630 -5.9963 5.3767 C.3 1 noname -0.0161 31 C24 8.4467 -6.9988 4.2136 C.3 1 noname 0.0004 32 N5 9.3741 -8.1052 4.4371 N.3 1 noname -0.3031 33 C25 9.2585 -9.0719 3.3641 C.3 1 noname -0.0017 34 C26 10.7965 -7.7544 4.3629 C.3 1 noname -0.0017 35 C27 10.4102 -10.0146 3.6507 C.3 1 noname -0.0392 36 C28 11.5042 -9.1055 4.2251 C.3 1 noname -0.0392 37 H1 5.4049 2.4898 3.4919 H 1 noname 0.0500 38 H2 1.7916 7.1857 3.8980 H 1 noname 0.0404 39 H3 2.6697 7.4355 2.3700 H 1 noname 0.0404 40 H4 1.1095 6.5789 2.3700 H 1 noname 0.0404 41 H5 6.6830 4.9039 2.5215 H 1 noname 0.0583 42 H6 7.3028 3.4951 3.6149 H 1 noname 0.0583 43 H7 5.6624 1.4588 1.3700 H 1 noname 0.0284 44 H8 4.0494 2.4164 1.1567 H 1 noname 0.0284 45 H9 0.2119 5.0362 4.4038 H 1 noname 0.0857 46 H10 4.9661 1.3588 4.1774 H 1 noname 0.0636 47 H11 5.7775 2.3331 -0.7396 H 1 noname 0.0290 48 H12 5.0998 3.9894 -0.1380 H 1 noname 0.0290 49 H13 0.3718 0.7787 6.2309 H 1 noname 0.0645 50 H14 7.1465 4.6913 0.1794 H 1 noname 0.0566 51 H15 7.8209 3.0107 -0.3544 H 1 noname 0.0566 52 H16 2.1146 -0.9808 6.4842 H 1 noname 0.0629 53 H17 3.4815 -2.3540 6.7994 H 1 noname 0.0846 54 H18 6.2917 0.0510 4.4469 H 1 noname 0.0631 55 H19 8.0710 -1.6560 4.7841 H 1 noname 0.0667 56 H20 6.4589 -5.3145 5.1837 H 1 noname 0.0573 57 H21 7.7604 -4.3871 4.1785 H 1 noname 0.0573 58 H22 9.4475 -5.5284 5.3824 H 1 noname 0.0303 59 H23 8.1057 -6.5250 6.2604 H 1 noname 0.0303 60 H24 7.4557 -7.4524 4.1936 H 1 noname 0.0431 61 H25 8.8254 -6.4779 3.3342 H 1 noname 0.0431 62 H26 8.3198 -9.6081 3.5034 H 1 noname 0.0430 63 H27 9.4540 -8.5496 2.4276 H 1 noname 0.0430 64 H28 10.9430 -7.1901 3.4419 H 1 noname 0.0430 65 H29 11.0717 -7.3143 5.3213 H 1 noname 0.0430 66 H30 10.0912 -10.6986 4.4371 H 1 noname 0.0280 67 H31 10.7628 -10.4072 2.6969 H 1 noname 0.0280 68 H32 12.2880 -9.0020 3.4746 H 1 noname 0.0280 69 H33 11.7510 -9.4618 5.2252 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 8 40 1 46 10 41 1 47 10 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 14 46 1 52 16 47 1 53 16 48 1 54 18 49 1 55 20 50 1 56 20 51 1 57 21 52 1 58 23 53 1 59 24 54 1 60 26 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1