@MOLECULE 174366 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 5.0244 2.5883 -0.8229 O.3 1 noname -0.3727 2 C1 4.2817 3.0153 0.3696 C.3 1 noname 0.0684 3 C2 4.3825 2.3860 -2.1277 C.3 1 noname 0.0684 4 C3 2.7567 2.6861 0.3462 C.3 1 noname 0.0322 5 C4 4.4382 4.5308 0.5596 C.3 1 noname -0.0374 6 C5 2.8462 2.5924 -2.1423 C.3 1 noname 0.0322 7 C6 5.0217 3.2629 -3.2045 C.3 1 noname -0.0374 8 N1 2.3789 2.0526 -0.8960 N.3 1 noname -0.0544 9 C7 1.6685 0.8963 -0.9101 C.2 1 noname 0.0952 10 N2 2.0544 -0.1464 -1.6939 N.2 1 noname -0.2302 11 N3 0.5335 0.7560 -0.1896 N.2 1 noname -0.2368 12 C8 1.3730 -1.3060 -1.7147 C.2 1 noname 0.0516 13 C9 -0.2386 -0.3488 -0.2164 C.2 1 noname 0.0568 14 N4 1.8197 -2.3392 -2.4782 N.2 1 noname -0.2019 15 C10 0.1819 -1.4826 -0.9553 C.2 1 noname -0.0098 16 N5 -1.3659 -0.2574 0.5283 N.3 1 noname -0.0852 17 C11 1.1984 -3.5688 -2.5307 C.2 1 noname 0.0305 18 C12 -0.5023 -2.7204 -0.9447 C.2 1 noname -0.0131 19 C13 -1.4396 -0.7295 1.9195 C.3 1 noname 0.0365 20 C14 -2.4249 0.4885 -0.1193 C.3 1 noname 0.0284 21 C15 1.7597 -4.6041 -3.3628 C.2 1 noname -0.0098 22 C16 0.0118 -3.7696 -1.7322 C.2 1 noname -0.0080 23 C17 -2.3869 0.1777 2.7764 C.3 1 noname 0.0625 24 C18 -0.1030 -0.8322 2.6968 C.3 1 noname -0.0469 25 C19 -2.7133 1.7218 0.7786 C.3 1 noname 0.0599 26 C20 3.1774 -4.6209 -3.5701 C.2 1 noname -0.0001 27 C21 0.8954 -5.5874 -3.9603 C.2 1 noname -0.0001 28 O2 -2.6371 1.5081 2.2219 O.3 1 noname -0.3783 29 C22 3.7309 -5.6462 -4.3809 C.2 1 noname 0.0054 30 C23 1.4663 -6.6098 -4.7583 C.2 1 noname 0.0054 31 N6 2.8349 -6.5539 -4.9015 N.2 1 noname -0.2454 32 H1 4.7615 2.4332 1.1563 H 1 noname 0.0613 33 H2 4.5920 1.3308 -2.3028 H 1 noname 0.0613 34 H3 2.5662 1.9369 1.1147 H 1 noname 0.0462 35 H4 2.2123 3.6303 0.3587 H 1 noname 0.0462 36 H5 4.4621 4.7629 1.6243 H 1 noname 0.0257 37 H6 5.3670 4.8612 0.0947 H 1 noname 0.0257 38 H7 3.5965 5.0441 0.0947 H 1 noname 0.0257 39 H8 2.6346 3.6613 -2.1142 H 1 noname 0.0462 40 H9 2.4153 1.9720 -2.9281 H 1 noname 0.0462 41 H10 5.6000 4.0562 -2.7310 H 1 noname 0.0257 42 H11 5.6796 2.6546 -3.8252 H 1 noname 0.0257 43 H12 4.2412 3.7031 -3.8252 H 1 noname 0.0257 44 H13 -1.4018 -2.8619 -0.3456 H 1 noname 0.0632 45 H14 -1.8054 -1.7382 1.7276 H 1 noname 0.0492 46 H15 -2.0155 0.8390 -1.0667 H 1 noname 0.0459 47 H16 -3.3024 -0.1580 -0.1106 H 1 noname 0.0459 48 H17 -0.5045 -4.7295 -1.7237 H 1 noname 0.0645 49 H18 -3.3666 -0.3000 2.7788 H 1 noname 0.0582 50 H19 -1.8732 0.3724 3.7179 H 1 noname 0.0582 51 H20 -0.3036 -0.8168 3.7681 H 1 noname 0.0247 52 H21 0.3992 -1.7634 2.4345 H 1 noname 0.0247 53 H22 0.5356 0.0113 2.4345 H 1 noname 0.0247 54 H23 -1.9218 2.4434 0.5764 H 1 noname 0.0580 55 H24 -3.7549 1.9929 0.6064 H 1 noname 0.0580 56 H25 3.8230 -3.8673 -3.1190 H 1 noname 0.0645 57 H26 -0.1837 -5.5579 -3.8095 H 1 noname 0.0645 58 H27 4.7963 -5.7326 -4.5943 H 1 noname 0.0839 59 H28 0.8838 -7.3973 -5.2365 H 1 noname 0.0839 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 2 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 7 43 1 48 18 44 1 49 19 45 1 50 20 46 1 51 20 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 29 58 1 63 30 59 1 @SUBSTRUCTURE 1 noname 1