@MOLECULE 245498 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6042 0.2274 4.2681 O.2 1 noname -0.2510 2 C1 -3.3840 0.4983 4.2821 C.2 1 noname 0.1303 3 N1 -2.4036 -0.3715 4.6178 N.3 1 noname -0.1045 4 N2 -2.8585 1.6986 3.9648 N.3 1 noname -0.1055 5 C2 -1.2283 0.2872 4.4775 C.2 1 noname 0.0296 6 C3 -2.5420 -1.7196 5.0936 C.3 1 noname 0.0261 7 C4 -1.5393 1.5999 4.1224 C.2 1 noname 0.0324 8 C5 -3.5701 2.8414 3.5457 C.3 1 noname 0.0008 9 C6 0.1249 -0.0841 4.6024 C.2 1 noname 0.0152 10 C7 -2.6648 -1.8614 6.6143 C.3 1 noname -0.0101 11 C8 -3.6055 -2.6632 4.5208 C.3 1 noname -0.0340 12 C9 -0.5488 2.5910 3.9892 C.2 1 noname 0.0271 13 C10 1.1251 0.9437 4.4982 C.2 1 noname 0.0415 14 C11 0.5485 -1.4107 4.7500 C.2 1 noname -0.0108 15 C12 -2.8754 -3.3669 6.7802 C.3 1 noname 0.0588 16 C13 -3.6504 -3.8168 5.5334 C.3 1 noname -0.0252 17 N3 0.7351 2.2095 4.2063 N.2 1 noname -0.2398 18 C14 2.5183 0.7317 4.6266 C.2 1 noname -0.0078 19 C15 1.9464 -1.7016 4.8289 C.2 1 noname -0.0326 20 O2 -1.6190 -4.0322 6.8255 O.3 1 noname -0.3812 21 C16 2.9039 -0.6166 4.7948 C.2 1 noname -0.0274 22 C17 2.3877 -3.0744 4.9189 C.2 1 noname -0.0208 23 C18 -1.8279 -5.4283 6.9797 C.3 1 noname 0.0359 24 C19 1.5977 -4.0781 5.5808 C.2 1 noname 0.0165 25 C20 3.6363 -3.5182 4.3472 C.2 1 noname -0.0199 26 N4 2.0566 -5.3632 5.6266 N.2 1 noname -0.2232 27 C21 4.1287 -4.8387 4.4133 C.2 1 noname 0.0074 28 C22 3.2622 -5.7464 5.0838 C.2 1 noname 0.0575 29 O3 3.6383 -7.0384 5.1922 O.3 1 noname -0.2422 30 C23 4.3797 -7.2166 6.3901 C.3 1 noname 0.0563 31 C24 4.8060 -8.6809 6.5130 C.3 1 noname -0.0162 32 C25 5.6049 -8.8729 7.8036 C.3 1 noname -0.0002 33 N5 6.0122 -10.2721 7.9211 N.3 1 noname -0.3092 34 C26 6.7756 -10.4556 9.1544 C.3 1 noname -0.0136 35 C27 4.8247 -11.1244 7.9516 C.3 1 noname -0.0136 36 H1 -1.5732 -1.9625 4.6570 H 1 noname 0.0477 37 H2 -3.9149 3.3952 4.4189 H 1 noname 0.0404 38 H3 -2.9172 3.4767 2.9471 H 1 noname 0.0404 39 H4 -4.4282 2.5359 2.9471 H 1 noname 0.0404 40 H5 -1.7063 -1.5988 7.0619 H 1 noname 0.0309 41 H6 -3.5736 -1.3517 6.9341 H 1 noname 0.0309 42 H7 -4.5653 -2.1478 4.5539 H 1 noname 0.0284 43 H8 -3.2311 -3.0580 3.5762 H 1 noname 0.0284 44 H9 -0.7698 3.6252 3.7253 H 1 noname 0.0857 45 H10 -0.1974 -2.2038 4.8026 H 1 noname 0.0636 46 H11 -3.3523 -3.6359 7.7227 H 1 noname 0.0603 47 H12 -4.6914 -3.9450 5.8299 H 1 noname 0.0293 48 H13 -3.1015 -4.6509 5.0963 H 1 noname 0.0293 49 H14 3.2413 1.5470 4.5980 H 1 noname 0.0645 50 H15 3.9684 -0.8255 4.9011 H 1 noname 0.0629 51 H16 -1.8648 -5.6751 8.0407 H 1 noname 0.0529 52 H17 -2.7698 -5.7089 6.5083 H 1 noname 0.0529 53 H18 -1.0094 -5.9723 6.5083 H 1 noname 0.0529 54 H19 0.6395 -3.8623 6.0534 H 1 noname 0.0846 55 H20 4.2600 -2.7953 3.8214 H 1 noname 0.0631 56 H21 5.0883 -5.1303 3.9864 H 1 noname 0.0667 57 H22 5.2787 -6.6123 6.2682 H 1 noname 0.0573 58 H23 3.6822 -6.9989 7.1989 H 1 noname 0.0573 59 H24 3.8928 -9.2667 6.6181 H 1 noname 0.0303 60 H25 5.4892 -8.8801 5.6874 H 1 noname 0.0303 61 H26 6.5266 -8.2989 7.7082 H 1 noname 0.0431 62 H27 4.9301 -8.6855 8.6389 H 1 noname 0.0431 63 H28 6.8974 -11.5207 9.3512 H 1 noname 0.0394 64 H29 7.7560 -9.9914 9.0473 H 1 noname 0.0394 65 H30 6.2425 -9.9914 9.9841 H 1 noname 0.0394 66 H31 4.5470 -11.3237 8.9866 H 1 noname 0.0394 67 H32 4.0019 -10.6194 7.4455 H 1 noname 0.0394 68 H33 5.0398 -12.0655 7.4455 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 15 10 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 15 16 1 23 18 21 1 24 19 22 1 25 19 21 2 26 20 23 1 27 22 24 2 28 22 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 6 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 14 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 18 49 1 54 21 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1