@MOLECULE 174290 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 4.9838 3.4274 -1.0595 O.3 1 noname -0.3783 2 C1 3.9352 3.7444 -0.0963 C.3 1 noname 0.0625 3 C2 4.6048 2.6646 -2.2584 C.3 1 noname 0.0600 4 C3 3.1798 2.4522 0.3487 C.3 1 noname 0.0380 5 C4 3.4890 1.6007 -2.0145 C.3 1 noname 0.0299 6 N1 3.4606 1.3393 -0.5931 N.3 1 noname -0.0528 7 C5 3.5312 2.2782 1.8458 C.3 1 noname -0.0468 8 C6 3.7437 0.0552 -0.2249 C.2 1 noname 0.0954 9 N2 4.8280 -0.6206 -0.7158 N.2 1 noname -0.2300 10 N3 2.9514 -0.5560 0.6829 N.2 1 noname -0.2366 11 C7 5.1647 -1.8507 -0.2616 C.2 1 noname 0.0513 12 C8 3.1876 -1.7940 1.1665 C.2 1 noname 0.0567 13 N4 6.2975 -2.4775 -0.7329 N.2 1 noname -0.2043 14 C9 4.3543 -2.4915 0.7332 C.2 1 noname -0.0115 15 N5 2.1967 -2.2904 1.9967 N.3 1 noname -0.0852 16 C10 6.7011 -3.7123 -0.2963 C.2 1 noname 0.0301 17 C11 4.7623 -3.7757 1.1854 C.2 1 noname -0.0135 18 C12 2.3018 -2.2822 3.4577 C.3 1 noname 0.0365 19 C13 0.9576 -2.7367 1.3680 C.3 1 noname 0.0284 20 C14 7.8547 -4.2914 -0.8120 C.2 1 noname -0.0423 21 C15 5.9382 -4.3974 0.6833 C.2 1 noname -0.0101 22 C16 0.9750 -1.8826 4.1720 C.3 1 noname 0.0625 23 C17 3.4180 -1.3263 3.8834 C.3 1 noname -0.0469 24 C18 -0.2418 -1.9003 1.8918 C.3 1 noname 0.0599 25 C19 8.9031 -3.4870 -1.2431 C.2 1 noname -0.0236 26 C20 7.9598 -5.6748 -0.8966 C.2 1 noname -0.0236 27 O2 -0.0796 -1.4088 3.2749 O.3 1 noname -0.3783 28 C21 10.0567 -4.0661 -1.7588 C.2 1 noname -0.0239 29 C22 9.1135 -6.2539 -1.4123 C.2 1 noname -0.0239 30 C23 10.1619 -5.4495 -1.8434 C.2 1 noname 0.0082 31 O3 11.2823 -6.0119 -2.3443 O.3 1 noname -0.2851 32 H1 4.4566 4.1398 0.7754 H 1 noname 0.0582 33 H2 3.2275 4.3712 -0.6388 H 1 noname 0.0582 34 H3 4.1894 3.4091 -2.9376 H 1 noname 0.0580 35 H4 5.5076 2.1193 -2.5336 H 1 noname 0.0580 36 H5 2.0933 2.4481 0.2624 H 1 noname 0.0493 37 H6 2.5250 2.0471 -2.2582 H 1 noname 0.0459 38 H7 3.7918 0.6661 -2.4868 H 1 noname 0.0459 39 H8 3.5873 1.2162 2.0848 H 1 noname 0.0247 40 H9 4.4933 2.7480 2.0502 H 1 noname 0.0247 41 H10 2.7604 2.7480 2.4569 H 1 noname 0.0247 42 H11 4.1614 -4.2942 1.9325 H 1 noname 0.0632 43 H12 2.5440 -3.3160 3.7040 H 1 noname 0.0492 44 H13 1.0747 -2.5193 0.3064 H 1 noname 0.0459 45 H14 0.8154 -3.7646 1.7014 H 1 noname 0.0459 46 H15 6.2483 -5.3789 1.0418 H 1 noname 0.0645 47 H16 0.5673 -2.7915 4.6145 H 1 noname 0.0582 48 H17 1.2013 -1.0232 4.8031 H 1 noname 0.0582 49 H18 3.4659 -1.2853 4.9715 H 1 noname 0.0247 50 H19 4.3705 -1.6823 3.4909 H 1 noname 0.0247 51 H20 3.2128 -0.3303 3.4909 H 1 noname 0.0247 52 H21 -0.2865 -0.9991 1.2802 H 1 noname 0.0580 53 H22 -1.0983 -2.5730 1.9346 H 1 noname 0.0580 54 H23 8.8206 -2.4022 -1.1768 H 1 noname 0.0630 55 H24 7.1377 -6.3056 -0.5585 H 1 noname 0.0630 56 H25 10.8789 -3.4353 -2.0969 H 1 noname 0.0650 57 H26 9.1959 -7.3387 -1.4786 H 1 noname 0.0650 58 H27 11.8480 -6.2959 -1.6226 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 2 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 7 39 1 44 7 40 1 45 7 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 26 55 1 60 28 56 1 61 29 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1