@MOLECULE 119054 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.3422 -0.1355 0.0256 O.3 1 noname -0.3547 2 C1 1.7486 1.1561 -0.1125 C.2 1 noname 0.1318 3 C2 0.0003 -0.1173 0.1368 C.2 1 noname 0.0267 4 N1 0.6976 1.9983 -0.0910 N.2 1 noname -0.2007 5 N2 3.0252 1.5391 -0.2514 N.3 1 noname -0.0643 6 C3 -0.3821 1.2293 0.0585 C.2 1 noname 0.0437 7 C4 -0.9036 -1.1967 0.2959 C.2 1 noname 0.0021 8 C5 -1.7353 1.6112 0.1262 C.2 1 noname 0.0103 9 C6 -2.2691 -0.7930 0.3582 C.2 1 noname -0.0269 10 C7 -2.7311 0.5922 0.2730 C.2 1 noname -0.0206 11 C8 -4.1480 0.9948 0.3203 C.2 1 noname -0.0365 12 C9 -5.1159 -0.0390 0.5179 C.2 1 noname -0.0203 13 C10 -4.6540 2.3447 0.1609 C.2 1 noname -0.0349 14 C11 -6.5122 0.1963 0.5179 C.2 1 noname 0.0160 15 C12 -6.0365 2.6695 0.1797 C.2 1 noname -0.0099 16 C13 -6.9334 1.5779 0.3651 C.2 1 noname 0.0361 17 C14 -7.5019 -0.8617 0.5878 C.2 1 noname -0.0106 18 N3 -8.2745 1.8349 0.3504 N.2 1 noname -0.2428 19 C15 -7.2307 -2.2992 0.4482 C.2 1 noname 0.0121 20 C16 -8.8750 -0.4556 0.6526 C.2 1 noname -0.0142 21 C17 -9.2565 0.9003 0.5191 C.2 1 noname -0.0014 22 C18 -8.0268 -3.4151 0.7478 C.2 1 noname 0.0290 23 C19 -6.1761 -2.8929 -0.2540 C.2 1 noname -0.0667 24 N4 -7.4677 -4.5171 0.2338 N.2 1 noname -0.2950 25 N5 -6.3661 -4.2184 -0.3658 N.3 1 noname -0.0230 26 C20 -5.5099 -5.1247 -1.0242 C.3 1 noname -0.0379 27 H1 3.7576 0.8456 -0.3038 H 1 noname 0.1278 28 H2 3.2549 2.5212 -0.3038 H 1 noname 0.1278 29 H3 -0.5803 -2.2355 0.3637 H 1 noname 0.0651 30 H4 -2.0044 2.6658 0.0666 H 1 noname 0.0652 31 H5 -3.0029 -1.5900 0.4779 H 1 noname 0.0630 32 H6 -4.7709 -1.0607 0.6770 H 1 noname 0.0636 33 H7 -3.9517 3.1660 0.0181 H 1 noname 0.0629 34 H8 -6.3879 3.6942 0.0592 H 1 noname 0.0645 35 H9 -9.6541 -1.2018 0.8084 H 1 noname 0.0645 36 H10 -10.2976 1.2219 0.5460 H 1 noname 0.0839 37 H11 -8.9614 -3.4248 1.3087 H 1 noname 0.0863 38 H12 -5.3063 -2.3816 -0.6665 H 1 noname 0.0815 39 H13 -4.9598 -5.7071 -0.2852 H 1 noname 0.0453 40 H14 -6.1010 -5.7950 -1.6483 H 1 noname 0.0453 41 H15 -4.8071 -4.5727 -1.6483 H 1 noname 0.0453 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 2 26 20 21 2 27 22 24 2 28 23 25 1 29 24 25 1 30 25 26 1 31 5 27 1 32 5 28 1 33 7 29 1 34 8 30 1 35 9 31 1 36 12 32 1 37 13 33 1 38 15 34 1 39 20 35 1 40 21 36 1 41 22 37 1 42 23 38 1 43 26 39 1 44 26 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1