@MOLECULE 251623 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4298 0.6143 -1.9323 O.3 1 noname -0.2535 2 C1 -5.3942 -0.7542 -2.0688 C.2 1 noname 0.0567 3 C2 -4.2204 1.1756 -2.5348 C.3 1 noname 0.0719 4 C3 -4.2091 -1.4933 -1.7586 C.2 1 noname 0.0741 5 C4 -6.5094 -1.4067 -2.6097 C.2 1 noname 0.0605 6 C5 -2.9451 0.6415 -1.8062 C.3 1 noname 0.0633 7 N1 -4.1885 -2.8445 -2.0199 N.2 1 noname -0.2178 8 N2 -3.1514 -0.7081 -1.2868 N.3 1 noname -0.0765 9 N3 -6.3783 -2.7252 -2.8441 N.2 1 noname -0.2307 10 C6 -7.7490 -0.6936 -2.9037 C.3 1 noname 0.1039 11 C7 -1.6519 0.5266 -2.6637 C.3 1 noname 0.0650 12 C8 -5.2778 -3.4858 -2.5871 C.2 1 noname 0.0583 13 C9 -2.2007 -1.1834 -0.3059 C.3 1 noname 0.0286 14 O2 -8.0408 -0.8030 -4.2891 O.3 1 noname -0.3839 15 C10 -8.8932 -1.3038 -2.0917 C.3 1 noname -0.0305 16 C11 -7.5894 0.7817 -2.5311 C.3 1 noname -0.0305 17 O3 -0.5124 -0.0662 -1.9586 O.3 1 noname -0.3782 18 C12 -5.3845 -4.8771 -2.9656 C.2 1 noname 0.0101 19 C13 -0.7175 -0.8112 -0.7100 C.3 1 noname 0.0600 20 C14 -6.5366 -5.4583 -3.6242 C.2 1 noname -0.0149 21 C15 -4.3099 -5.7790 -2.6884 C.2 1 noname 0.0158 22 C16 -6.5982 -6.8271 -3.9589 C.2 1 noname -0.0713 23 C17 -7.7603 -4.9431 -4.0679 C.2 1 noname -0.0328 24 C18 -4.3699 -7.1633 -3.0284 C.2 1 noname 0.0234 25 N4 -7.7679 -7.1196 -4.5544 N.3 1 noname -0.0811 26 C19 -5.5194 -7.6994 -3.6672 C.2 1 noname 0.0020 27 C20 -8.4920 -5.9872 -4.6320 C.2 1 noname -0.1112 28 O4 -3.3261 -7.9696 -2.7407 O.3 1 noname -0.2748 29 C21 -2.4218 -7.9820 -3.8355 C.3 1 noname 0.0423 30 H1 -4.2029 0.7943 -3.5558 H 1 noname 0.0589 31 H2 -4.2797 2.2490 -2.3549 H 1 noname 0.0589 32 H3 -2.8013 1.3516 -0.9918 H 1 noname 0.0520 33 H4 -1.8685 -0.1727 -3.4713 H 1 noname 0.0583 34 H5 -1.3332 1.5432 -2.8939 H 1 noname 0.0583 35 H6 -2.4473 -0.6383 0.6053 H 1 noname 0.0459 36 H7 -2.2939 -2.2690 -0.3336 H 1 noname 0.0459 37 H8 -8.0922 -1.7301 -4.5330 H 1 noname 0.2113 38 H9 -8.6837 -1.1921 -1.0279 H 1 noname 0.0263 39 H10 -9.8243 -0.7917 -2.3344 H 1 noname 0.0263 40 H11 -8.9868 -2.3623 -2.3344 H 1 noname 0.0263 41 H12 -7.5784 0.8832 -1.4459 H 1 noname 0.0263 42 H13 -6.6532 1.1607 -2.9410 H 1 noname 0.0263 43 H14 -8.4228 1.3522 -2.9410 H 1 noname 0.0263 44 H15 -0.3509 -0.1267 0.0549 H 1 noname 0.0580 45 H16 -0.2004 -1.7536 -0.8911 H 1 noname 0.0580 46 H17 -3.4129 -5.3977 -2.2004 H 1 noname 0.0658 47 H18 -8.0874 -3.9064 -3.9879 H 1 noname 0.0643 48 H19 -8.0527 -8.0303 -4.8855 H 1 noname 0.1522 49 H20 -5.5724 -8.7565 -3.9277 H 1 noname 0.0670 50 H21 -9.4879 -5.9268 -5.0709 H 1 noname 0.0789 51 H22 -2.1961 -9.0128 -4.1087 H 1 noname 0.0535 52 H23 -2.8737 -7.4713 -4.6858 H 1 noname 0.0535 53 H24 -1.5014 -7.4713 -3.5522 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 12 1 15 10 14 1 16 10 15 1 17 10 16 1 18 11 17 1 19 12 18 1 20 13 19 1 21 17 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 20 23 1 26 21 24 2 27 22 25 1 28 22 26 2 29 23 27 2 30 24 28 1 31 24 26 1 32 25 27 1 33 28 29 1 34 3 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 11 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 23 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1