@MOLECULE 50304680 76 82 1 SMALL USER_CHARGES @ATOM 1 S1 7.9956 -0.8853 -10.0843 S 1 noname -0.0613 2 O1 9.2291 -0.4000 -9.2063 O.2 1 noname -0.1932 3 O2 8.4448 -2.1036 -11.0019 O.2 1 noname -0.1932 4 N1 6.7085 -1.3916 -9.0418 N.3 1 noname 0.0110 5 C1 7.4281 0.4708 -11.1231 C.3 1 noname 0.0604 6 C2 7.1966 -2.5018 -8.1421 C.3 1 noname 0.0290 7 C3 6.0405 -0.1855 -8.4498 C.3 1 noname 0.0290 8 C4 7.3201 -2.1136 -6.6191 C.3 1 noname 0.0128 9 C5 5.3587 -0.5227 -7.0999 C.3 1 noname 0.0128 10 N2 6.2716 -1.1899 -6.1233 N.3 1 noname -0.2955 11 C6 6.8380 -0.2338 -5.1355 C.3 1 noname 0.0330 12 C7 5.7541 0.4353 -4.4396 C.2 1 noname 0.0517 13 S2 4.4452 -0.4493 -3.6621 S.3 1 noname -0.1973 14 C8 5.4137 1.7960 -4.4574 C.2 1 noname 0.0404 15 C9 3.5016 0.9766 -3.3036 C.2 1 noname -0.0016 16 C10 4.2103 2.0773 -3.7929 C.2 1 noname 0.0859 17 C11 2.3131 1.1421 -2.5698 C.2 1 noname 0.0731 18 N3 3.7514 3.3232 -3.5147 N.2 1 noname -0.2425 19 N4 1.9689 2.4270 -2.3116 N.2 1 noname -0.2329 20 N5 1.5592 0.1603 -2.0285 N.3 1 noname -0.0825 21 C12 2.6433 3.5270 -2.7121 C.2 1 noname 0.0789 22 C13 0.1000 0.2283 -2.2266 C.3 1 noname 0.0311 23 C14 2.2572 -0.7825 -1.1520 C.3 1 noname 0.0311 24 C15 2.2258 4.8036 -2.2238 C.2 1 noname -0.0185 25 C16 -0.6488 -0.7068 -1.2235 C.3 1 noname 0.0713 26 C17 1.2625 -1.6063 -0.2779 C.3 1 noname 0.0713 27 C18 1.0603 4.9147 -1.3792 C.2 1 noname -0.0118 28 C19 2.9865 5.9564 -2.5870 C.2 1 noname -0.0118 29 O3 0.1153 -0.7701 0.0088 O.3 1 noname -0.3721 30 C20 -0.6174 -2.1601 -1.7280 C.3 1 noname -0.0229 31 C21 0.6460 -2.7653 -1.0787 C.3 1 noname -0.0229 32 C22 0.6314 6.1940 -0.9294 C.2 1 noname -0.0223 33 C23 2.5724 7.2412 -2.1467 C.2 1 noname -0.0223 34 C24 1.4014 7.3213 -1.3373 C.2 1 noname -0.0033 35 N6 1.0103 8.5380 -0.9320 N.3 1 noname -0.1342 36 C25 -0.2883 8.7865 -0.7146 C.2 1 noname 0.0391 37 O4 -1.1352 7.8839 -0.8896 O.2 1 noname -0.2744 38 N7 -0.6792 10.0025 -0.3095 N.3 1 noname -0.0563 39 C26 -2.0457 10.2639 -0.0807 C.3 1 noname 0.0154 40 C27 -2.2187 11.7157 0.3704 C.3 1 noname -0.0358 41 C28 -2.2628 10.5844 1.3995 C.3 1 noname -0.0358 42 H1 7.0847 1.2916 -10.4935 H 1 noname 0.0440 43 H2 8.2490 0.8145 -11.7524 H 1 noname 0.0440 44 H3 6.6070 0.1275 -11.7524 H 1 noname 0.0440 45 H4 6.4249 -3.2690 -8.2036 H 1 noname 0.0458 46 H5 8.2074 -2.7164 -8.4889 H 1 noname 0.0458 47 H6 6.8418 0.5209 -8.2332 H 1 noname 0.0458 48 H7 5.2478 0.0865 -9.1468 H 1 noname 0.0458 49 H8 7.1670 -3.0290 -6.0474 H 1 noname 0.0444 50 H9 8.2484 -1.5526 -6.5113 H 1 noname 0.0444 51 H10 5.0924 0.4285 -6.6391 H 1 noname 0.0444 52 H11 4.5846 -1.2587 -7.3171 H 1 noname 0.0444 53 H12 7.3690 -0.8206 -4.3861 H 1 noname 0.0489 54 H13 7.3648 0.5371 -5.6979 H 1 noname 0.0489 55 H14 6.0241 2.5593 -4.9400 H 1 noname 0.0657 56 H15 -0.1767 1.2547 -1.9856 H 1 noname 0.0462 57 H16 -0.0739 -0.1619 -3.2294 H 1 noname 0.0462 58 H17 2.7554 -1.4806 -1.8248 H 1 noname 0.0462 59 H18 2.8463 -0.1609 -0.4777 H 1 noname 0.0462 60 H19 -1.6549 -0.3279 -1.0440 H 1 noname 0.0616 61 H20 1.7661 -1.9343 0.6314 H 1 noname 0.0616 62 H21 0.5013 4.0282 -1.0797 H 1 noname 0.0630 63 H22 3.8824 5.8558 -3.1997 H 1 noname 0.0630 64 H23 -1.4852 -2.6746 -1.3155 H 1 noname 0.0294 65 H24 -0.4604 -2.1349 -2.8064 H 1 noname 0.0294 66 H25 1.3412 -3.0242 -1.8773 H 1 noname 0.0294 67 H26 0.3247 -3.5265 -0.3678 H 1 noname 0.0294 68 H27 -0.2505 6.3057 -0.2986 H 1 noname 0.0639 69 H28 3.1337 8.1345 -2.4204 H 1 noname 0.0639 70 H29 1.6943 9.2676 -0.7905 H 1 noname 0.1384 71 H30 0.0368 10.7030 -0.1802 H 1 noname 0.1326 72 H31 -2.4755 9.5991 -0.8300 H 1 noname 0.0469 73 H32 -1.3119 12.3205 0.3724 H 1 noname 0.0283 74 H33 -3.1785 12.1733 0.1306 H 1 noname 0.0283 75 H34 -3.2498 10.3440 1.7946 H 1 noname 0.0283 76 H35 -1.3833 10.4912 2.0365 H 1 noname 0.0283 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 2 37 30 31 1 38 32 34 2 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 1 46 39 41 1 47 40 41 1 48 5 42 1 49 5 43 1 50 5 44 1 51 6 45 1 52 6 46 1 53 7 47 1 54 7 48 1 55 8 49 1 56 8 50 1 57 9 51 1 58 9 52 1 59 11 53 1 60 11 54 1 61 14 55 1 62 22 56 1 63 22 57 1 64 23 58 1 65 23 59 1 66 25 60 1 67 26 61 1 68 27 62 1 69 28 63 1 70 30 64 1 71 30 65 1 72 31 66 1 73 31 67 1 74 32 68 1 75 33 69 1 76 35 70 1 77 38 71 1 78 39 72 1 79 40 73 1 80 40 74 1 81 41 75 1 82 41 76 1 @SUBSTRUCTURE 1 noname 1