@MOLECULE 251592 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 -6.2490 -2.0017 -2.6637 S 1 noname 0.0491 2 O1 -6.8758 -1.5854 -1.2630 O.2 1 noname -0.1898 3 O2 -6.7504 -0.9961 -3.7885 O.2 1 noname -0.1898 4 C1 -4.4531 -1.9388 -2.5599 C.3 1 noname 0.1178 5 C2 -6.7678 -3.6744 -3.0797 C.3 1 noname 0.0468 6 C3 -3.9753 -3.0354 -1.7227 C.2 1 noname 0.0570 7 C4 -3.8563 -2.0706 -3.9625 C.3 1 noname -0.0376 8 C5 -4.0242 -0.6045 -1.9463 C.3 1 noname -0.0376 9 N1 -4.2218 -4.3333 -2.0436 N.2 1 noname -0.2339 10 C6 -3.2433 -2.7976 -0.5542 C.2 1 noname 0.0535 11 C7 -3.8034 -5.4136 -1.3008 C.2 1 noname 0.0576 12 O3 -2.9473 -1.4968 -0.1668 O.3 1 noname -0.2541 13 C8 -2.7434 -3.8908 0.2019 C.2 1 noname 0.0733 14 N2 -3.0454 -5.1651 -0.1863 N.2 1 noname -0.2189 15 C9 -4.1722 -6.7496 -1.6827 C.2 1 noname -0.0001 16 C10 -3.1822 -1.2528 1.2521 C.3 1 noname 0.0719 17 N3 -2.0403 -3.5343 1.3356 N.3 1 noname -0.0766 18 C11 -3.6898 -7.9472 -1.0369 C.2 1 noname -0.0066 19 C12 -5.0954 -6.9368 -2.7608 C.2 1 noname -0.0156 20 C13 -2.2983 -2.2718 2.0447 C.3 1 noname 0.0633 21 C14 -0.8945 -4.3127 1.7751 C.3 1 noname 0.0286 22 C15 -4.0993 -9.2183 -1.4705 C.2 1 noname -0.0793 23 C16 -2.8181 -8.1703 0.0279 C.2 1 noname -0.0304 24 C17 -5.5114 -8.2242 -3.1916 C.2 1 noname -0.0383 25 C18 -2.7365 -2.6571 3.4776 C.3 1 noname 0.0650 26 C19 -0.7665 -4.3678 3.3368 C.3 1 noname 0.0600 27 N4 -3.5086 -10.1683 -0.7256 N.3 1 noname -0.0764 28 C20 -5.0060 -9.3811 -2.5457 C.2 1 noname -0.0289 29 C21 -2.7313 -9.5549 0.1858 C.2 1 noname -0.1103 30 O4 -1.8026 -3.6393 4.0882 O.3 1 noname -0.3782 31 H1 -6.9429 -4.2389 -2.1639 H 1 noname 0.0426 32 H2 -7.6874 -3.6350 -3.6636 H 1 noname 0.0426 33 H3 -5.9873 -4.1622 -3.6636 H 1 noname 0.0426 34 H4 -3.7492 -3.1257 -4.2141 H 1 noname 0.0253 35 H5 -4.5162 -1.5899 -4.6847 H 1 noname 0.0253 36 H6 -2.8783 -1.5899 -3.9878 H 1 noname 0.0253 37 H7 -4.0484 -0.6800 -0.8592 H 1 noname 0.0253 38 H8 -3.0120 -0.3639 -2.2713 H 1 noname 0.0253 39 H9 -4.7065 0.1809 -2.2713 H 1 noname 0.0253 40 H10 -2.8120 -0.2473 1.4520 H 1 noname 0.0589 41 H11 -4.2301 -1.4933 1.4315 H 1 noname 0.0589 42 H12 -5.4980 -6.0638 -3.2745 H 1 noname 0.0630 43 H13 -1.3613 -1.7183 2.1054 H 1 noname 0.0520 44 H14 -1.0988 -5.3253 1.4272 H 1 noname 0.0459 45 H15 -0.0294 -3.7698 1.3944 H 1 noname 0.0459 46 H16 -2.3057 -7.4121 0.6201 H 1 noname 0.0643 47 H17 -6.2171 -8.3241 -4.0162 H 1 noname 0.0623 48 H18 -2.6574 -1.7581 4.0888 H 1 noname 0.0583 49 H19 -3.6917 -3.1751 3.3914 H 1 noname 0.0583 50 H20 -0.9098 -5.4090 3.6257 H 1 noname 0.0580 51 H21 0.1599 -3.8537 3.5929 H 1 noname 0.0580 52 H22 -3.6276 -11.1656 -0.8319 H 1 noname 0.1522 53 H23 -5.3089 -10.3768 -2.8697 H 1 noname 0.0642 54 H24 -2.1338 -10.0882 0.9252 H 1 noname 0.0789 @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 58 29 54 1 @SUBSTRUCTURE 1 noname 1