@MOLECULE 178326 69 73 1 SMALL USER_CHARGES @ATOM 1 S1 1.8815 0.0455 -9.1944 S 1 noname -0.0419 2 O1 3.2665 -0.5418 -8.6795 O.2 1 noname -0.1902 3 O2 1.4689 -0.6796 -10.5480 O.2 1 noname -0.1902 4 N1 2.0402 1.6953 -9.4687 N.3 1 noname 0.0834 5 C1 0.6109 -0.2366 -7.9511 C.3 1 noname 0.0689 6 C2 0.8833 2.3087 -9.1841 C.2 1 noname -0.0082 7 C3 0.6458 -1.7010 -7.5093 C.3 1 noname -0.0476 8 C4 -0.0785 2.4725 -10.1742 C.2 1 noname -0.0363 9 C5 0.6450 2.7812 -7.8988 C.2 1 noname -0.0363 10 C6 -1.2785 3.1087 -9.8790 C.2 1 noname -0.0249 11 C7 -0.5550 3.4174 -7.6035 C.2 1 noname -0.0249 12 C8 -1.5168 3.5812 -8.5936 C.2 1 noname -0.0420 13 C9 -2.7168 4.2175 -8.2984 C.2 1 noname 0.0736 14 N2 -3.8637 3.9045 -8.9510 N.2 1 noname -0.2368 15 C10 -2.7952 5.2070 -7.3170 C.2 1 noname 0.0409 16 C11 -5.0751 4.4913 -8.7116 C.2 1 noname 0.1038 17 C12 -1.5224 5.5276 -6.6521 C.2 1 noname 0.0382 18 C13 -4.0377 5.8058 -6.9969 C.2 1 noname 0.1074 19 N3 -5.1476 5.4209 -7.7075 N.2 1 noname -0.2081 20 N4 -6.1581 4.1251 -9.5077 N.3 1 noname -0.0527 21 O3 -0.7855 4.6828 -6.0990 O.2 1 noname -0.2883 22 N5 -1.2259 6.9656 -6.7195 N.3 1 noname -0.0608 23 O4 -4.2372 6.7081 -5.9463 O.3 1 noname -0.2253 24 C14 -5.9063 3.8593 -10.9307 C.3 1 noname 0.0325 25 C15 -7.4914 3.9691 -8.9068 C.3 1 noname 0.0325 26 C16 -1.8213 7.5382 -5.5110 C.3 1 noname 0.0353 27 C17 -0.5194 7.6475 -7.7315 C.3 1 noname 0.0034 28 C18 -3.3375 7.8361 -5.7348 C.3 1 noname 0.0843 29 C19 -7.2159 3.8779 -11.8066 C.3 1 noname 0.0713 30 C20 -8.6397 3.9864 -9.9942 C.3 1 noname 0.0713 31 C21 0.9705 7.6731 -7.3847 C.3 1 noname -0.0519 32 C22 -3.8628 8.6988 -4.5856 C.3 1 noname -0.0342 33 C23 -3.3863 8.6193 -7.0482 C.3 1 noname -0.0342 34 O5 -8.1853 4.7299 -11.1529 O.3 1 noname -0.3721 35 C24 -7.9538 2.5269 -11.8282 C.3 1 noname -0.0229 36 C25 -8.9130 2.6051 -10.6213 C.3 1 noname -0.0229 37 H1 2.7927 2.2882 -9.7884 H 1 noname 0.1502 38 H2 0.8598 0.3163 -7.0453 H 1 noname 0.0474 39 H3 -0.3734 -0.1236 -8.4055 H 1 noname 0.0474 40 H4 0.6471 -1.7521 -6.4205 H 1 noname 0.0243 41 H5 -0.2320 -2.2184 -7.8963 H 1 noname 0.0243 42 H6 1.5474 -2.1759 -7.8963 H 1 noname 0.0243 43 H7 0.1084 2.1020 -11.1821 H 1 noname 0.0639 44 H8 1.3992 2.6528 -7.1224 H 1 noname 0.0639 45 H9 -2.0327 3.2372 -10.6554 H 1 noname 0.0630 46 H10 -0.7419 3.7880 -6.5956 H 1 noname 0.0630 47 H11 -5.2844 4.6914 -11.2606 H 1 noname 0.0462 48 H12 -5.5144 2.8425 -10.9560 H 1 noname 0.0462 49 H13 -7.4808 2.9765 -8.4564 H 1 noname 0.0462 50 H14 -7.6203 4.8510 -8.2793 H 1 noname 0.0462 51 H15 -1.7457 6.7579 -4.7537 H 1 noname 0.0465 52 H16 -1.3150 8.4921 -5.3631 H 1 noname 0.0465 53 H17 -0.6488 7.0444 -8.6302 H 1 noname 0.0433 54 H18 -0.8924 8.6714 -7.7039 H 1 noname 0.0433 55 H19 -6.9520 4.2211 -12.8070 H 1 noname 0.0616 56 H20 -9.5241 4.4223 -9.5295 H 1 noname 0.0616 57 H21 1.0914 7.6752 -6.3014 H 1 noname 0.0243 58 H22 1.4561 6.7913 -7.8028 H 1 noname 0.0243 59 H23 1.4255 8.5710 -7.8028 H 1 noname 0.0243 60 H24 -4.2285 8.0550 -3.7856 H 1 noname 0.0260 61 H25 -3.0577 9.3280 -4.2062 H 1 noname 0.0260 62 H26 -4.6765 9.3280 -4.9462 H 1 noname 0.0260 63 H27 -3.4175 7.9225 -7.8858 H 1 noname 0.0260 64 H28 -4.2775 9.2467 -7.0642 H 1 noname 0.0260 65 H29 -2.4988 9.2467 -7.1303 H 1 noname 0.0260 66 H30 -8.5572 2.4896 -12.7353 H 1 noname 0.0294 67 H31 -7.2234 1.7433 -11.6269 H 1 noname 0.0294 68 H32 -8.6058 1.8464 -9.9015 H 1 noname 0.0294 69 H33 -9.9330 2.6103 -11.0057 H 1 noname 0.0294 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 2 19 16 19 2 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 19 1 25 20 24 1 26 20 25 1 27 22 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 28 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 30 34 1 40 35 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 @SUBSTRUCTURE 1 noname 1