@MOLECULE 251598 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8319 -6.2538 2.1108 S 1 noname 0.0491 2 O1 -0.5145 -7.1447 0.8327 O.2 1 noname -0.1898 3 O2 -0.0388 -6.8247 3.3650 O.2 1 noname -0.1898 4 C1 -0.3216 -4.5558 1.8003 C.3 1 noname 0.1178 5 C2 -2.5995 -6.2969 2.4482 C.3 1 noname 0.0468 6 C3 -1.0075 -4.0505 0.6146 C.2 1 noname 0.0571 7 C4 -0.6814 -3.6864 3.0069 C.3 1 noname -0.0376 8 C5 1.1906 -4.5113 1.5724 C.3 1 noname -0.0376 9 N1 -2.3642 -3.9832 0.5561 N.2 1 noname -0.2332 10 C6 -0.2947 -3.6144 -0.5112 C.2 1 noname 0.0542 11 C7 -3.0722 -3.5189 -0.5293 C.2 1 noname 0.0577 12 O3 1.0949 -3.6510 -0.5255 O.3 1 noname -0.2541 13 C8 -0.9975 -3.0752 -1.6208 C.2 1 noname 0.0734 14 N2 -2.3618 -3.0499 -1.6000 N.2 1 noname -0.2182 15 C9 -4.5122 -3.5495 -0.5474 C.2 1 noname 0.0107 16 C10 1.6407 -4.1976 -1.7637 C.3 1 noname 0.0719 17 N3 -0.1974 -2.6837 -2.6781 N.3 1 noname -0.0766 18 C11 -5.3278 -2.9279 -1.5459 C.2 1 noname 0.0264 19 C12 -5.2080 -4.2763 0.4773 C.2 1 noname -0.0139 20 C13 1.1085 -3.3077 -2.9341 C.3 1 noname 0.0633 21 C14 -0.5447 -1.5245 -3.4809 C.3 1 noname 0.0286 22 C15 -6.7265 -3.0124 -1.5154 C.2 1 noname -0.0474 23 C16 -5.0548 -2.1658 -2.6923 C.2 1 noname 0.0348 24 C17 -6.6253 -4.3635 0.5105 C.2 1 noname -0.0365 25 C18 1.0238 -3.9371 -4.3457 C.3 1 noname 0.0650 26 C19 -0.1636 -1.7027 -4.9918 C.3 1 noname 0.0600 27 N4 -7.2353 -2.3509 -2.5627 N.3 1 noname -0.0149 28 C20 -7.3998 -3.7225 -0.4895 C.2 1 noname -0.0203 29 N5 -6.2419 -1.8605 -3.2440 N.2 1 noname -0.2938 30 O4 0.4798 -2.9793 -5.3447 O.3 1 noname -0.3782 31 H1 -2.7637 -6.3009 3.5258 H 1 noname 0.0426 32 H2 -3.0743 -5.4183 2.0116 H 1 noname 0.0426 33 H3 -3.0309 -7.1977 2.0116 H 1 noname 0.0426 34 H4 -0.9336 -4.3256 3.8530 H 1 noname 0.0253 35 H5 0.1695 -3.0572 3.2679 H 1 noname 0.0253 36 H6 -1.5363 -3.0572 2.7593 H 1 noname 0.0253 37 H7 1.7028 -4.4962 2.5345 H 1 noname 0.0253 38 H8 1.4994 -5.3926 1.0102 H 1 noname 0.0253 39 H9 1.4471 -3.6134 1.0102 H 1 noname 0.0253 40 H10 2.7215 -4.0713 -1.6999 H 1 noname 0.0589 41 H11 1.2137 -5.1950 -1.8685 H 1 noname 0.0589 42 H12 -4.6393 -4.7805 1.2586 H 1 noname 0.0630 43 H13 1.8628 -2.5210 -2.9473 H 1 noname 0.0520 44 H14 -1.6314 -1.4634 -3.4216 H 1 noname 0.0459 45 H15 0.0692 -0.7177 -3.0806 H 1 noname 0.0459 46 H16 -4.0852 -1.8625 -3.0873 H 1 noname 0.0863 47 H17 -7.1194 -4.9231 1.3047 H 1 noname 0.0623 48 H18 2.0455 -4.1434 -4.6648 H 1 noname 0.0583 49 H19 0.2961 -4.7468 -4.2908 H 1 noname 0.0583 50 H20 -1.0993 -1.7129 -5.5509 H 1 noname 0.0580 51 H21 0.5953 -0.9522 -5.2132 H 1 noname 0.0580 52 H22 -8.2106 -2.2397 -2.8003 H 1 noname 0.1754 53 H23 -8.4884 -3.7745 -0.4701 H 1 noname 0.0643 @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 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 2 30 23 29 2 31 24 28 1 32 25 30 1 33 26 30 1 34 27 29 1 35 5 31 1 36 5 32 1 37 5 33 1 38 7 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 @SUBSTRUCTURE 1 noname 1