@MOLECULE 50358209 68 72 1 SMALL USER_CHARGES @ATOM 1 S1 1.8329 -0.0690 -0.0742 S.3 1 noname -0.2208 2 C1 0.0939 0.0544 0.1246 C.2 1 noname 0.0046 3 C2 2.0562 1.6467 -0.3991 C.2 1 noname 0.0325 4 C3 -0.9211 -0.9014 0.2860 C.2 1 noname 0.0737 5 C4 -0.2233 1.4141 0.0096 C.2 1 noname 0.0867 6 C5 0.8270 2.3077 -0.2512 C.2 1 noname 0.0418 7 C6 3.3666 2.2967 -0.5238 C.3 1 noname 0.0333 8 N1 -2.1912 -0.4175 0.3784 N.2 1 noname -0.2276 9 N2 -0.7719 -2.2487 0.2511 N.3 1 noname -0.0828 10 N3 -1.5159 1.7996 0.0976 N.2 1 noname -0.2364 11 C7 0.6605 3.7543 -0.3562 C.3 1 noname 0.0207 12 N4 4.1689 2.1353 0.7046 N.3 1 noname -0.2956 13 C8 -2.5213 0.8985 0.2870 C.2 1 noname 0.0803 14 C9 -0.4279 -2.9922 1.4455 C.3 1 noname 0.0282 15 C10 -1.1478 -2.8983 -0.9820 C.3 1 noname 0.0282 16 C11 5.6001 2.5234 0.4431 C.3 1 noname 0.0119 17 C12 3.3793 2.6571 1.8901 C.3 1 noname 0.0119 18 C13 -3.8795 1.3167 0.3643 C.2 1 noname 0.0076 19 C14 -1.2257 -4.3344 1.5584 C.3 1 noname 0.0599 20 C15 -2.3267 -3.8758 -0.6909 C.3 1 noname 0.0599 21 C16 6.2081 3.0710 1.7643 C.3 1 noname 0.0187 22 C17 3.8760 4.0583 2.2467 C.3 1 noname 0.0187 23 C18 -4.2508 2.6840 0.2395 C.2 1 noname 0.0471 24 C19 -4.9483 0.4001 0.5720 C.2 1 noname 0.0471 25 O1 -2.3806 -4.4270 0.6654 O.3 1 noname -0.3786 26 N5 5.3448 4.0660 2.4998 N.3 1 noname -0.0581 27 N6 -5.5600 3.0753 0.3224 N.2 1 noname -0.2252 28 N7 -6.2468 0.8314 0.6494 N.2 1 noname -0.2252 29 C20 5.8866 4.9374 3.3615 C.2 1 noname 0.0584 30 C21 -6.5555 2.1589 0.5271 C.2 1 noname 0.0970 31 O2 5.1584 5.7559 3.9635 O.2 1 noname -0.2842 32 C22 7.3274 4.9309 3.5973 C.3 1 noname 0.1323 33 N8 -7.8312 2.5610 0.6078 N.3 1 noname -0.0784 34 O3 7.8701 6.1955 3.2468 O.3 1 noname -0.3811 35 C23 7.6009 4.6508 5.0764 C.3 1 noname -0.0277 36 C24 7.9791 3.8417 2.7430 C.3 1 noname -0.0277 37 H1 3.8980 1.7631 -1.3119 H 1 noname 0.0489 38 H2 3.1693 3.3638 -0.6256 H 1 noname 0.0489 39 H3 0.6106 4.1878 0.6426 H 1 noname 0.0281 40 H4 1.5074 4.1794 -0.8949 H 1 noname 0.0281 41 H5 -0.2609 3.9759 -0.8949 H 1 noname 0.0281 42 H6 0.6253 -3.2444 1.3212 H 1 noname 0.0459 43 H7 -0.7413 -2.3522 2.2702 H 1 noname 0.0459 44 H8 -1.5156 -2.1044 -1.6320 H 1 noname 0.0459 45 H9 -0.2809 -3.4884 -1.2793 H 1 noname 0.0459 46 H10 6.1294 1.6036 0.1943 H 1 noname 0.0444 47 H11 5.5717 3.3461 -0.2714 H 1 noname 0.0444 48 H12 2.3464 2.7607 1.5576 H 1 noname 0.0444 49 H13 3.6178 2.0105 2.7346 H 1 noname 0.0444 50 H14 -0.5602 -5.1302 1.2239 H 1 noname 0.0580 51 H15 -1.6544 -4.3673 2.5600 H 1 noname 0.0580 52 H16 -3.2437 -3.2931 -0.7778 H 1 noname 0.0580 53 H17 -2.1729 -4.7479 -1.3264 H 1 noname 0.0580 54 H18 6.2903 2.2174 2.4371 H 1 noname 0.0449 55 H19 7.1005 3.6284 1.4795 H 1 noname 0.0449 56 H20 3.7212 4.6815 1.3660 H 1 noname 0.0449 57 H21 3.4082 4.3273 3.1938 H 1 noname 0.0449 58 H22 -3.5043 3.4608 0.0742 H 1 noname 0.0848 59 H23 -4.7661 -0.6696 0.6755 H 1 noname 0.0848 60 H24 -8.0490 3.5468 0.6382 H 1 noname 0.1273 61 H25 -8.5750 1.8783 0.6382 H 1 noname 0.1273 62 H26 8.0805 6.6857 4.0449 H 1 noname 0.2115 63 H27 7.6316 3.5740 5.2426 H 1 noname 0.0265 64 H28 8.5581 5.0895 5.3583 H 1 noname 0.0265 65 H29 6.8078 5.0895 5.6819 H 1 noname 0.0265 66 H30 8.4285 3.0907 3.3927 H 1 noname 0.0265 67 H31 7.2228 3.3723 2.1139 H 1 noname 0.0265 68 H32 8.7503 4.2863 2.1139 H 1 noname 0.0265 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 9 14 1 15 9 15 1 16 10 13 1 17 12 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 18 24 1 26 19 25 1 27 20 25 1 28 21 26 1 29 22 26 1 30 23 27 1 31 24 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 29 31 2 36 29 32 1 37 30 33 1 38 32 34 1 39 32 35 1 40 32 36 1 41 7 37 1 42 7 38 1 43 11 39 1 44 11 40 1 45 11 41 1 46 14 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 19 50 1 55 19 51 1 56 20 52 1 57 20 53 1 58 21 54 1 59 21 55 1 60 22 56 1 61 22 57 1 62 23 58 1 63 24 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1