@MOLECULE 90479843 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 5.7251 4.4982 -2.0165 O.3 1 noname -0.3786 2 N1 4.6220 2.8619 -0.1705 N.3 1 noname -0.1365 3 N2 2.2971 4.0891 4.8475 N.3 1 noname 0.0117 4 N3 2.9840 7.4342 6.1182 N.3 1 noname -0.0854 5 N4 4.2011 5.0678 5.8846 N.2 1 noname -0.2035 6 N5 0.9882 6.7359 5.5185 N.2 1 noname -0.2120 7 N6 9.4956 4.1941 5.1752 N.3 1 noname -0.0152 8 N7 10.6337 4.3873 5.7824 N.2 1 noname -0.2949 9 C1 3.9180 2.8224 -1.4491 C.3 1 noname 0.0267 10 C2 6.0825 2.7374 -0.2416 C.3 1 noname 0.0267 11 C3 4.5569 3.7717 -2.5177 C.3 1 noname 0.0599 12 C4 6.6920 3.8883 -1.1000 C.3 1 noname 0.0599 13 C5 3.9451 3.0896 1.0433 C.2 1 noname -0.0538 14 C6 2.9153 2.2409 1.6221 C.2 1 noname -0.0664 15 C7 4.3272 4.2936 1.7297 C.2 1 noname -0.0664 16 C8 2.7746 3.7532 3.5754 C.2 1 noname -0.0608 17 C9 2.3161 2.5623 2.8966 C.2 1 noname -0.0581 18 C10 3.7498 4.6397 2.9633 C.2 1 noname -0.0581 19 C11 2.8604 5.0987 5.5971 C.2 1 noname 0.0799 20 C12 2.2536 6.3628 5.7511 C.2 1 noname -0.0305 21 C13 4.9890 6.1389 6.2447 C.2 1 noname 0.0276 22 C14 6.4183 5.9688 6.4014 C.2 1 noname -0.0160 23 C15 4.3268 7.3993 6.3518 C.2 1 noname -0.0705 24 C16 8.5528 4.9358 5.7770 C.2 1 noname -0.0497 25 C17 7.1549 5.0821 5.5346 C.2 1 noname -0.0066 26 C18 9.1789 5.6353 6.8204 C.2 1 noname 0.0061 27 C19 2.1888 8.5137 6.1114 C.2 1 noname -0.0677 28 C20 7.1177 6.6723 7.4478 C.2 1 noname -0.0229 29 C21 8.5110 6.5289 7.6903 C.2 1 noname -0.0213 30 C22 0.9210 8.0625 5.7360 C.2 1 noname 0.0173 31 C23 10.5163 5.2597 6.8048 C.2 1 noname 0.0274 32 H1 2.8739 3.0965 -1.2976 H 1 noname 0.0458 33 H2 3.9191 1.8069 -1.8451 H 1 noname 0.0458 34 H3 6.3442 1.7763 -0.6842 H 1 noname 0.0458 35 H4 6.5238 2.7925 0.7536 H 1 noname 0.0458 36 H5 3.8082 4.4834 -2.8655 H 1 noname 0.0579 37 H6 4.8466 3.1418 -3.3588 H 1 noname 0.0579 38 H7 7.1021 4.6544 -0.4419 H 1 noname 0.0579 39 H8 7.5131 3.4504 -1.6676 H 1 noname 0.0579 40 H9 2.6117 1.4063 1.1204 H 1 noname 0.0639 41 H10 5.0288 4.9066 1.3146 H 1 noname 0.0639 42 H11 1.5936 1.9687 3.3040 H 1 noname 0.0639 43 H12 4.0140 5.5090 3.4268 H 1 noname 0.0639 44 H13 1.3357 4.2120 4.8099 H 1 noname 0.1358 45 H14 4.8414 8.2458 6.5950 H 1 noname 0.0819 46 H15 6.6936 4.5787 4.7768 H 1 noname 0.0650 47 H16 2.4560 9.4722 6.3355 H 1 noname 0.0812 48 H17 6.5853 7.3054 8.0446 H 1 noname 0.0629 49 H18 8.9928 7.0322 8.4353 H 1 noname 0.0630 50 H19 0.0858 8.6405 5.6426 H 1 noname 0.0853 51 H20 9.3539 3.6102 4.4137 H 1 noname 0.1754 52 H21 11.2541 5.5767 7.4338 H 1 noname 0.0863 @BOND 1 1 11 1 2 1 12 1 3 2 9 1 4 2 10 1 5 2 13 1 6 3 16 1 7 3 19 1 8 3 44 1 9 4 20 1 10 4 23 1 11 4 27 1 12 5 19 2 13 5 21 1 14 6 20 2 15 6 30 1 16 7 8 1 17 7 24 1 18 7 51 1 19 8 31 2 20 9 11 1 21 9 32 1 22 9 33 1 23 10 12 1 24 10 34 1 25 10 35 1 26 11 36 1 27 11 37 1 28 12 38 1 29 12 39 1 30 13 14 2 31 13 15 1 32 14 17 1 33 14 40 1 34 15 18 2 35 15 41 1 36 16 17 2 37 16 18 1 38 17 42 1 39 18 43 1 40 19 20 1 41 21 22 1 42 21 23 2 43 22 25 2 44 22 28 1 45 23 45 1 46 24 25 1 47 24 26 2 48 25 46 1 49 26 29 1 50 26 31 1 51 27 30 2 52 27 47 1 53 28 29 2 54 28 48 1 55 29 49 1 56 30 50 1 57 31 52 1 @SUBSTRUCTURE 1 noname 1