@MOLECULE DB06203 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.3472 -2.1720 0.6541 O.2 1 noname -0.2788 2 C1 2.3329 -2.5477 1.2807 C.2 1 noname 0.0333 3 N1 1.0719 -2.0603 0.9976 N.3 1 noname 0.0344 4 N2 2.4009 -3.4691 2.2919 N.3 1 noname 0.0850 5 C2 -0.0822 -2.5664 1.6273 C.2 1 noname -0.0970 6 C3 1.0865 -0.8870 0.1812 C.3 1 noname 0.0395 7 C4 1.3419 -3.9344 3.0321 C.2 1 noname 0.0705 8 C5 3.6751 -3.9874 2.6014 C.3 1 noname 0.0038 9 N3 -1.3729 -2.2324 1.2785 N.3 1 noname -0.1322 10 C6 0.0289 -3.4923 2.7150 C.2 1 noname 0.0477 11 C7 0.5011 -0.8114 -1.2416 C.2 1 noname -0.0048 12 O2 1.5303 -4.7363 3.9723 O.2 1 noname -0.2872 13 C8 -2.0474 -1.0889 1.8801 C.3 1 noname 0.0192 14 C9 -2.0775 -3.0468 0.2963 C.3 1 noname 0.0041 15 C10 0.9951 -1.6413 -2.2414 C.2 1 noname 0.0024 16 C11 -0.5211 0.0866 -1.5258 C.2 1 noname -0.0394 17 C12 -2.9745 -0.2752 0.9173 C.3 1 noname 0.0173 18 C13 -2.8245 -2.2565 -0.8115 C.3 1 noname -0.0385 19 C14 1.9452 -2.4760 -1.9772 C.1 1 noname 0.0623 20 C15 0.4669 -1.5731 -3.5253 C.2 1 noname -0.0155 21 C16 -1.0493 0.1548 -2.8097 C.2 1 noname -0.0482 22 N4 -4.3760 -0.3028 1.3755 N.3 1 noname -0.3265 23 C17 -2.9110 -0.7253 -0.5656 C.3 1 noname -0.0355 24 N5 2.7894 -3.2177 -1.7425 N.1 1 noname -0.1836 25 C18 -0.5553 -0.6751 -3.8095 C.2 1 noname -0.0478 26 H1 0.4871 -0.1978 0.7760 H 1 noname 0.0491 27 H2 2.1562 -0.7155 0.0618 H 1 noname 0.0491 28 H3 3.7946 -4.0360 3.6837 H 1 noname 0.0405 29 H4 3.7726 -4.9878 2.1798 H 1 noname 0.0405 30 H5 4.4432 -3.3390 2.1798 H 1 noname 0.0405 31 H6 -0.8401 -3.8421 3.2722 H 1 noname 0.0703 32 H7 -2.6907 -1.5307 2.6410 H 1 noname 0.0451 33 H8 -1.2339 -0.4250 2.1726 H 1 noname 0.0451 34 H9 -1.2880 -3.6116 -0.1994 H 1 noname 0.0435 35 H10 -2.8384 -3.5683 0.8769 H 1 noname 0.0435 36 H11 -0.9084 0.7373 -0.7419 H 1 noname 0.0626 37 H12 -2.6443 0.7624 0.9670 H 1 noname 0.0475 38 H13 -2.2250 -2.3768 -1.7139 H 1 noname 0.0280 39 H14 -3.8527 -2.6175 -0.7881 H 1 noname 0.0280 40 H15 0.8542 -2.2238 -4.3092 H 1 noname 0.0636 41 H16 -1.8509 0.8590 -3.0326 H 1 noname 0.0622 42 H17 -4.8731 0.5623 1.5324 H 1 noname 0.1187 43 H18 -4.8387 -1.1867 1.5324 H 1 noname 0.1187 44 H19 -3.8610 -0.4158 -1.0013 H 1 noname 0.0283 45 H20 -1.9763 -0.3174 -0.9504 H 1 noname 0.0283 46 H21 -0.9695 -0.6216 -4.8163 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 11 1 11 7 12 2 12 7 10 1 13 9 13 1 14 9 14 1 15 11 15 2 16 11 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 1 21 16 21 2 22 17 22 1 23 17 23 1 24 18 23 1 25 19 24 3 26 20 25 2 27 21 25 1 28 6 26 1 29 6 27 1 30 8 28 1 31 8 29 1 32 8 30 1 33 10 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1