@MOLECULE 251602 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 -5.3809 -3.3975 -1.0811 S 1 noname 0.0491 2 O1 -5.2403 -4.9647 -1.3098 O.2 1 noname -0.1898 3 O2 -6.5672 -3.1152 -0.0607 O.2 1 noname -0.1898 4 C1 -3.8428 -2.7492 -0.4072 C.3 1 noname 0.1178 5 C2 -5.7351 -2.5913 -2.6510 C.3 1 noname 0.0468 6 C3 -2.7255 -3.1812 -1.2418 C.2 1 noname 0.0568 7 C4 -3.9006 -1.2204 -0.3837 C.3 1 noname -0.0376 8 C5 -3.6485 -3.2741 1.0167 C.3 1 noname -0.0376 9 N1 -2.6739 -2.8339 -2.5613 N.2 1 noname -0.2341 10 C6 -1.6777 -3.9687 -0.6905 C.2 1 noname 0.0532 11 C7 -1.6488 -3.1999 -3.3995 C.2 1 noname 0.0574 12 O3 -1.7305 -4.2494 0.6590 O.3 1 noname -0.2553 13 C8 -0.5950 -4.3379 -1.5582 C.2 1 noname 0.0730 14 N2 -0.6584 -3.9336 -2.8505 N.2 1 noname -0.2191 15 C9 -1.5430 -2.8543 -4.7945 C.2 1 noname -0.0001 16 C10 -1.5326 -5.6379 0.9811 C.3 1 noname 0.0552 17 N3 0.5516 -5.0614 -1.1855 N.3 1 noname -0.0781 18 C11 -0.4178 -3.2093 -5.6200 C.2 1 noname -0.0066 19 C12 -2.5907 -2.1181 -5.4253 C.2 1 noname -0.0156 20 C13 -0.0446 -5.9522 1.1993 C.3 1 noname -0.0107 21 C14 0.9623 -5.3201 0.1697 C.3 1 noname 0.0416 22 C15 1.6503 -5.3522 -2.0988 C.3 1 noname 0.0285 23 C16 -0.3497 -2.8246 -6.9810 C.2 1 noname -0.0793 24 C17 0.7652 -3.9133 -5.3920 C.2 1 noname -0.0304 25 C18 -2.5256 -1.7356 -6.8010 C.2 1 noname -0.0383 26 C19 1.7475 -4.0091 0.5345 C.3 1 noname 0.0628 27 C20 2.7573 -4.2780 -1.8168 C.3 1 noname 0.0599 28 N4 0.7950 -3.2573 -7.5247 N.3 1 noname -0.0764 29 C21 -1.3959 -2.0861 -7.5809 C.2 1 noname -0.0289 30 C22 1.4898 -3.9224 -6.5809 C.2 1 noname -0.1103 31 O4 2.6407 -3.5406 -0.5510 O.3 1 noname -0.3783 32 H1 -5.9079 -3.3475 -3.4168 H 1 noname 0.0426 33 H2 -6.6241 -1.9692 -2.5475 H 1 noname 0.0426 34 H3 -4.8878 -1.9692 -2.9393 H 1 noname 0.0426 35 H4 -3.9138 -0.8732 0.6494 H 1 noname 0.0253 36 H5 -3.0253 -0.8159 -0.8919 H 1 noname 0.0253 37 H6 -4.8040 -0.8832 -0.8919 H 1 noname 0.0253 38 H7 -3.6500 -4.3640 1.0055 H 1 noname 0.0253 39 H8 -2.6967 -2.9161 1.4092 H 1 noname 0.0253 40 H9 -4.4603 -2.9161 1.6499 H 1 noname 0.0253 41 H10 -2.0431 -5.7862 1.9327 H 1 noname 0.0572 42 H11 -1.8582 -6.1857 0.0968 H 1 noname 0.0572 43 H12 -3.4665 -1.8398 -4.8392 H 1 noname 0.0630 44 H13 0.1964 -5.5030 2.1627 H 1 noname 0.0307 45 H14 0.0344 -7.0312 1.0660 H 1 noname 0.0307 46 H15 1.5715 -6.2231 0.1318 H 1 noname 0.0496 47 H16 2.0347 -6.3307 -1.8112 H 1 noname 0.0459 48 H17 1.2608 -5.1936 -3.1044 H 1 noname 0.0459 49 H18 1.0693 -4.3742 -4.4522 H 1 noname 0.0643 50 H19 -3.3408 -1.1741 -7.2574 H 1 noname 0.0623 51 H20 1.0090 -3.2159 0.6504 H 1 noname 0.0583 52 H21 2.4161 -4.2560 1.3593 H 1 noname 0.0583 53 H22 3.6988 -4.8188 -1.7206 H 1 noname 0.0580 54 H23 2.6465 -3.5085 -2.5808 H 1 noname 0.0580 55 H24 1.0843 -3.1080 -8.4808 H 1 noname 0.1522 56 H25 -1.3326 -1.7915 -8.6284 H 1 noname 0.0642 57 H26 2.4626 -4.3844 -6.7489 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 16 20 1 21 21 17 1 22 17 22 1 23 18 23 1 24 18 24 1 25 19 25 2 26 20 21 1 27 21 26 1 28 22 27 1 29 23 28 1 30 23 29 2 31 24 30 2 32 25 29 1 33 26 31 1 34 27 31 1 35 28 30 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1