@MOLECULE 50305645 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9866 -0.6413 1.7515 O.3 1 noname -0.3786 2 C1 -3.1861 -0.9381 0.9541 C.3 1 noname 0.0599 3 C2 -1.1874 -1.6932 2.3789 C.3 1 noname 0.0599 4 C3 -3.2407 -2.3971 0.3281 C.3 1 noname 0.0281 5 C4 -1.7524 -3.1370 2.1939 C.3 1 noname 0.0281 6 N1 -2.2399 -3.2868 0.8616 N.3 1 noname -0.0896 7 C5 -1.5574 -4.1432 0.0838 C.2 1 noname 0.0415 8 N2 -0.3278 -3.7308 -0.3626 N.2 1 noname -0.2673 9 C6 -1.9972 -5.4577 -0.1880 C.2 1 noname -0.0386 10 C7 0.5240 -4.5407 -1.0517 C.2 1 noname 0.0640 11 C8 -1.1254 -6.2549 -0.9023 C.2 1 noname 0.0870 12 C9 -3.1352 -6.2059 0.0914 C.2 1 noname -0.0286 13 N3 0.0933 -5.8077 -1.3085 N.2 1 noname -0.2566 14 C10 1.7720 -4.0961 -1.4723 C.2 1 noname -0.0152 15 N4 -1.6861 -7.4575 -1.0871 N.3 1 noname -0.0050 16 C11 -2.8995 -7.4482 -0.4957 C.2 1 noname -0.1023 17 C12 2.6144 -4.9511 -2.1733 C.2 1 noname -0.0092 18 C13 2.1775 -2.7964 -1.1920 C.2 1 noname -0.0200 19 C14 -1.1097 -8.5429 -1.7784 C.3 1 noname -0.0400 20 C15 3.8624 -4.5065 -2.5940 C.2 1 noname -0.0304 21 C16 3.4255 -2.3518 -1.6127 C.2 1 noname -0.0452 22 C17 -1.4965 -8.4692 -3.2568 C.3 1 noname -0.0214 23 C18 0.4133 -8.4810 -1.6459 C.3 1 noname -0.0214 24 C19 4.2680 -3.2068 -2.3137 C.2 1 noname -0.0316 25 C20 4.7473 -5.4046 -3.3302 C.3 1 noname 0.0683 26 C21 -0.8710 -9.6469 -4.0069 C.3 1 noname -0.0030 27 C22 1.0387 -9.6588 -2.3960 C.3 1 noname -0.0030 28 O2 5.0396 -6.5413 -2.5310 O.3 1 noname -0.3915 29 N5 0.4749 -10.0686 -3.6680 N.3 1 noname -0.3165 30 H1 -4.0033 -0.8679 1.6719 H 1 noname 0.0580 31 H2 -3.1295 -0.2359 0.1223 H 1 noname 0.0580 32 H3 -0.2324 -1.6565 1.8547 H 1 noname 0.0580 33 H4 -1.2331 -1.4686 3.4445 H 1 noname 0.0580 34 H5 -4.1854 -2.8515 0.6271 H 1 noname 0.0459 35 H6 -2.9859 -2.3149 -0.7284 H 1 noname 0.0459 36 H7 -0.9253 -3.8420 2.2769 H 1 noname 0.0459 37 H8 -2.6284 -3.2467 2.8332 H 1 noname 0.0459 38 H9 -4.0173 -5.8888 0.6477 H 1 noname 0.0644 39 H10 -3.5767 -8.3023 -0.4926 H 1 noname 0.0792 40 H11 2.2964 -5.9702 -2.3931 H 1 noname 0.0634 41 H12 1.5169 -2.1260 -0.6424 H 1 noname 0.0630 42 H13 -1.5181 -9.4335 -1.3007 H 1 noname 0.0510 43 H14 3.7435 -1.3327 -1.3929 H 1 noname 0.0622 44 H15 -2.5771 -8.6027 -3.3064 H 1 noname 0.0298 45 H16 -1.0403 -7.5636 -3.6566 H 1 noname 0.0298 46 H17 0.7371 -7.5746 -2.1574 H 1 noname 0.0298 47 H18 0.6433 -8.6226 -0.5899 H 1 noname 0.0298 48 H19 5.2466 -2.8582 -2.6435 H 1 noname 0.0626 49 H20 4.1906 -5.7718 -4.1924 H 1 noname 0.0614 50 H21 5.6923 -4.8809 -3.4744 H 1 noname 0.0614 51 H22 -1.4800 -10.5155 -3.7561 H 1 noname 0.0428 52 H23 -0.7825 -9.3246 -5.0444 H 1 noname 0.0428 53 H24 2.0488 -9.3422 -2.6561 H 1 noname 0.0428 54 H25 0.8878 -10.5301 -1.7587 H 1 noname 0.0428 55 H26 4.9786 -6.3041 -1.6028 H 1 noname 0.2105 56 H27 1.0106 -10.6382 -4.3073 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 29 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 12 38 1 43 16 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1