@MOLECULE 251597 62 67 1 SMALL USER_CHARGES @ATOM 1 S1 -7.2962 -5.1659 -1.0546 S 1 noname 0.0495 2 O1 -7.3399 -6.1991 0.1532 O.2 1 noname -0.1896 3 O2 -8.6735 -4.3747 -1.1253 O.2 1 noname -0.1896 4 C1 -5.9476 -4.0014 -0.7996 C.3 1 noname 0.1277 5 C2 -7.0361 -6.0567 -2.5970 C.3 1 noname 0.0469 6 C3 -4.7213 -4.8309 -0.7634 C.2 1 noname 0.0573 7 C4 -5.9950 -3.1214 -2.0949 C.3 1 noname -0.0016 8 C5 -6.2037 -3.3235 0.5793 C.3 1 noname -0.0016 9 N1 -3.6998 -4.4802 0.0485 N.2 1 noname -0.2337 10 C6 -4.6203 -5.9938 -1.5337 C.2 1 noname 0.0537 11 C7 -6.4881 -1.6683 -1.8042 C.3 1 noname 0.0488 12 C8 -5.7119 -1.8517 0.5412 C.3 1 noname 0.0488 13 C9 -2.5750 -5.1948 0.2315 C.2 1 noname 0.0576 14 O3 -5.6516 -6.4267 -2.3552 O.3 1 noname -0.2541 15 C10 -3.3974 -6.7075 -1.4463 C.2 1 noname 0.0733 16 O4 -6.1002 -1.0188 -0.5710 O.3 1 noname -0.3811 17 N2 -2.4597 -6.3084 -0.5296 N.2 1 noname -0.2189 18 C11 -1.5637 -4.7301 1.1286 C.2 1 noname -0.0003 19 C12 -5.2423 -6.9700 -3.6291 C.3 1 noname 0.0719 20 N3 -3.1634 -7.6979 -2.3834 N.3 1 noname -0.0766 21 C13 -0.4107 -5.4965 1.4901 C.2 1 noname -0.0095 22 C14 -1.6503 -3.4092 1.6863 C.2 1 noname -0.0156 23 C15 -4.1049 -8.0092 -3.4605 C.3 1 noname 0.0633 24 C16 -1.9095 -8.4287 -2.4057 C.3 1 noname 0.0286 25 C17 0.5835 -4.9677 2.3374 C.2 1 noname -0.0870 26 C18 0.0068 -6.7824 1.1557 C.2 1 noname -0.0351 27 C19 -0.6513 -2.8722 2.5369 C.2 1 noname -0.0385 28 C20 -4.6039 -9.4433 -3.1531 C.3 1 noname 0.0650 29 C21 -2.1790 -9.9631 -2.4869 C.3 1 noname 0.0600 30 N4 1.5523 -5.8772 2.5123 N.3 1 noname -0.0777 31 C22 0.4861 -3.6573 2.8688 C.2 1 noname -0.0311 32 C23 1.2239 -6.9775 1.8067 C.2 1 noname -0.1071 33 O5 -3.4681 -10.3655 -3.0736 O.3 1 noname -0.3782 34 C24 2.0256 -8.1956 1.7347 C.3 1 noname 0.0065 35 H1 -7.0682 -7.1295 -2.4069 H 1 noname 0.0426 36 H2 -7.8189 -5.7900 -3.3071 H 1 noname 0.0426 37 H3 -6.0637 -5.7900 -3.0111 H 1 noname 0.0426 38 H4 -4.9647 -3.0285 -2.4384 H 1 noname 0.0313 39 H5 -6.7468 -3.5724 -2.7426 H 1 noname 0.0313 40 H6 -7.2845 -3.2881 0.7165 H 1 noname 0.0313 41 H7 -5.5788 -3.8428 1.3059 H 1 noname 0.0313 42 H8 -6.0349 -1.0343 -2.5662 H 1 noname 0.0567 43 H9 -7.5732 -1.7260 -1.7180 H 1 noname 0.0567 44 H10 -6.1698 -1.3538 1.3959 H 1 noname 0.0567 45 H11 -4.6263 -1.8940 0.4524 H 1 noname 0.0567 46 H12 -6.1180 -7.4976 -4.0070 H 1 noname 0.0589 47 H13 -4.8360 -6.1227 -4.1815 H 1 noname 0.0589 48 H14 -2.5135 -2.7857 1.4535 H 1 noname 0.0630 49 H15 -3.5650 -7.9442 -4.4052 H 1 noname 0.0520 50 H16 -1.4165 -8.1266 -3.3297 H 1 noname 0.0459 51 H17 -1.4390 -8.2225 -1.4443 H 1 noname 0.0459 52 H18 -0.5140 -7.4929 0.5138 H 1 noname 0.0645 53 H19 -0.7571 -1.8623 2.9331 H 1 noname 0.0623 54 H20 -5.0444 -9.4325 -2.1561 H 1 noname 0.0583 55 H21 -5.1945 -9.7769 -4.0063 H 1 noname 0.0583 56 H22 -1.4356 -10.3718 -3.1713 H 1 noname 0.0580 57 H23 -2.2299 -10.3230 -1.4593 H 1 noname 0.0580 58 H24 2.3818 -5.7552 3.0753 H 1 noname 0.1524 59 H25 1.2678 -3.2625 3.5178 H 1 noname 0.0642 60 H26 2.2529 -8.5410 2.7432 H 1 noname 0.0293 61 H27 1.4677 -8.9668 1.2036 H 1 noname 0.0293 62 H28 2.9546 -7.9883 1.2036 H 1 noname 0.0293 @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 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 31 1 36 28 33 1 37 29 33 1 38 30 32 1 39 32 34 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 12 45 1 51 19 46 1 52 19 47 1 53 22 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 31 59 1 65 34 60 1 66 34 61 1 67 34 62 1 @SUBSTRUCTURE 1 noname 1