@MOLECULE 50394187 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.9105 -3.8064 3.9736 O.3 1 noname -0.3786 2 C1 4.0639 -3.1738 5.2844 C.3 1 noname 0.0599 3 C2 3.8504 -3.0196 2.7392 C.3 1 noname 0.0599 4 C3 3.4013 -1.7708 5.4201 C.3 1 noname 0.0281 5 C4 3.7586 -1.4815 2.9191 C.3 1 noname 0.0281 6 N1 3.0077 -1.2525 4.1268 N.3 1 noname -0.0954 7 C5 1.8127 -0.6402 3.9571 C.2 1 noname 0.0327 8 N2 0.7420 -1.3365 3.4352 N.2 1 noname -0.2568 9 C6 1.6523 0.7475 4.1871 C.2 1 noname -0.0083 10 C7 -0.4870 -0.8398 3.0809 C.2 1 noname 0.0004 11 C8 0.4012 1.3704 3.8430 C.2 1 noname -0.0140 12 C9 -0.6465 0.5540 3.2855 C.2 1 noname -0.0330 13 C10 0.1923 2.7914 4.0420 C.2 1 noname 0.0290 14 N3 -1.0253 3.3609 3.6882 N.2 1 noname -0.2202 15 C11 1.2104 3.6391 4.6002 C.2 1 noname -0.0161 16 C12 -1.3507 4.6830 3.8286 C.2 1 noname 0.0891 17 C13 0.8929 5.0011 4.7517 C.2 1 noname 0.0129 18 N4 -0.3467 5.4405 4.3655 N.2 1 noname -0.2331 19 N5 -2.5404 5.1873 3.4735 N.3 1 noname 0.0317 20 C14 -3.3816 5.1228 4.5146 C.2 1 noname -0.0209 21 C15 -4.6842 5.5903 4.3856 C.2 1 noname -0.0259 22 C16 -2.9515 4.5884 5.7236 C.2 1 noname -0.0663 23 C17 -5.5568 5.5235 5.4655 C.2 1 noname -0.0015 24 C18 -3.8240 4.5216 6.8035 C.2 1 noname -0.0528 25 O2 -6.8219 5.9775 5.3402 O.3 1 noname -0.2768 26 C19 -5.1267 4.9891 6.6745 C.2 1 noname -0.0503 27 C20 -7.6626 4.9211 4.9002 C.3 1 noname 0.0423 28 H1 3.5365 -3.8387 5.9684 H 1 noname 0.0580 29 H2 5.1388 -3.0258 5.3886 H 1 noname 0.0580 30 H3 4.8033 -3.2180 2.2486 H 1 noname 0.0580 31 H4 2.9189 -3.3326 2.2674 H 1 noname 0.0580 32 H5 2.4693 -1.8962 5.9713 H 1 noname 0.0459 33 H6 4.1609 -1.0790 5.7841 H 1 noname 0.0459 34 H7 4.7600 -1.0936 3.1061 H 1 noname 0.0459 35 H8 3.1586 -1.0722 2.1063 H 1 noname 0.0459 36 H9 2.4719 1.3221 4.6186 H 1 noname 0.0663 37 H10 -1.2624 -1.4901 2.6758 H 1 noname 0.0840 38 H11 -1.5972 1.0088 3.0075 H 1 noname 0.0645 39 H12 2.1889 3.2623 4.8981 H 1 noname 0.0661 40 H13 1.6052 5.7140 5.1671 H 1 noname 0.0841 41 H14 -2.7679 5.5585 2.5622 H 1 noname 0.1373 42 H15 -5.0215 6.0093 3.4375 H 1 noname 0.0666 43 H16 -1.9300 4.2218 5.8247 H 1 noname 0.0639 44 H17 -3.4868 4.1026 7.7515 H 1 noname 0.0624 45 H18 -5.8109 4.9367 7.5213 H 1 noname 0.0650 46 H19 -8.0760 4.4016 5.7647 H 1 noname 0.0535 47 H20 -8.4750 5.3295 4.2991 H 1 noname 0.0535 48 H21 -7.0821 4.2212 4.2991 H 1 noname 0.0535 @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 10 12 2 13 11 13 1 14 11 12 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 18 1 22 19 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 1 28 23 26 2 29 24 26 1 30 25 27 1 31 2 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 9 36 1 40 10 37 1 41 12 38 1 42 15 39 1 43 17 40 1 44 19 41 1 45 21 42 1 46 22 43 1 47 24 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1