@MOLECULE 50302290 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5237 3.8386 9.6935 O.3 1 noname -0.3786 2 C1 -3.3415 4.5262 8.6909 C.3 1 noname 0.0600 3 C2 -1.3381 3.0586 9.3418 C.3 1 noname 0.0600 4 C3 -2.7225 4.6992 7.2646 C.3 1 noname 0.0296 5 C4 -1.0654 2.8956 7.8204 C.3 1 noname 0.0296 6 N1 -1.3923 4.1500 7.1685 N.3 1 noname -0.0561 7 C5 -0.3990 4.8642 6.5569 C.2 1 noname 0.0875 8 N2 0.7631 5.0048 7.2283 N.2 1 noname -0.2426 9 N3 -0.4534 5.4970 5.3569 N.2 1 noname -0.2487 10 C6 1.8464 5.7072 6.8057 C.2 1 noname 0.0437 11 C7 0.6019 6.1924 4.8263 C.2 1 noname 0.0374 12 N4 2.8200 5.8334 7.7291 N.3 1 noname -0.0920 13 C8 1.8217 6.3335 5.5304 C.2 1 noname -0.0149 14 C9 0.3859 6.5761 3.4894 C.2 1 noname 0.0554 15 C10 3.9464 4.9257 7.7465 C.3 1 noname 0.0281 16 C11 2.5475 6.7778 8.7873 C.3 1 noname 0.0281 17 O2 -0.7719 7.1373 3.0647 O.3 1 noname -0.3540 18 C12 1.1695 6.1736 2.4032 C.2 1 noname 0.0180 19 C13 4.3437 4.5153 9.2058 C.3 1 noname 0.0599 20 C14 2.4531 5.9680 10.1147 C.3 1 noname 0.0599 21 C15 -0.8268 6.9289 1.7305 C.2 1 noname 0.0577 22 C16 0.3461 6.3277 1.3107 C.2 1 noname 0.0090 23 O3 3.3690 4.8369 10.2457 O.3 1 noname -0.3786 24 C17 -1.8954 7.2664 0.9081 C.2 1 noname -0.0234 25 C18 -3.1894 7.2691 1.4159 C.2 1 noname -0.0177 26 C19 -1.6702 7.6011 -0.4221 C.2 1 noname -0.0287 27 C20 -4.2580 7.6065 0.5936 C.2 1 noname -0.0337 28 C21 -2.7388 7.9385 -1.2444 C.2 1 noname -0.0485 29 C22 -4.0327 7.9412 -0.7366 C.2 1 noname -0.0366 30 C23 -5.6171 7.6094 1.1270 C.3 1 noname 0.0683 31 O4 -5.7029 8.5368 2.1989 O.3 1 noname -0.3915 32 H1 -4.2092 3.8769 8.5745 H 1 noname 0.0580 33 H2 -3.4625 5.5296 9.0990 H 1 noname 0.0580 34 H3 -0.5079 3.6367 9.7475 H 1 noname 0.0580 35 H4 -1.5492 2.0620 9.7296 H 1 noname 0.0580 36 H5 -3.3166 4.1021 6.5728 H 1 noname 0.0459 37 H6 -2.5918 5.7671 7.0893 H 1 noname 0.0459 38 H7 0.0064 2.7558 7.6795 H 1 noname 0.0459 39 H8 -1.7674 2.1613 7.4252 H 1 noname 0.0459 40 H9 2.6728 6.8798 5.1237 H 1 noname 0.0679 41 H10 3.5903 4.0309 7.2361 H 1 noname 0.0459 42 H11 4.7726 5.4999 7.3272 H 1 noname 0.0459 43 H12 3.4200 7.4289 8.8412 H 1 noname 0.0459 44 H13 1.5660 7.1988 8.5690 H 1 noname 0.0459 45 H14 2.1995 5.8168 2.4072 H 1 noname 0.0652 46 H15 4.3975 3.4268 9.2231 H 1 noname 0.0580 47 H16 5.2184 5.1085 9.4725 H 1 noname 0.0580 48 H17 2.7533 6.6449 10.9146 H 1 noname 0.0580 49 H18 1.4641 5.5101 10.1307 H 1 noname 0.0580 50 H19 0.5819 6.0259 0.2901 H 1 noname 0.0651 51 H20 -3.3660 7.0067 2.4590 H 1 noname 0.0633 52 H21 -0.6555 7.5989 -0.8203 H 1 noname 0.0629 53 H22 -2.5621 8.2009 -2.2875 H 1 noname 0.0622 54 H23 -4.8707 8.2058 -1.3815 H 1 noname 0.0626 55 H24 -6.2717 7.9879 0.3419 H 1 noname 0.0614 56 H25 -5.7969 6.6250 1.5591 H 1 noname 0.0614 57 H26 -5.7694 8.0604 3.0296 H 1 noname 0.2105 @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 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 14 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 21 22 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 27 30 1 34 28 29 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 4 37 1 42 5 38 1 43 5 39 1 44 13 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 22 50 1 55 25 51 1 56 26 52 1 57 28 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1