@MOLECULE 112500506 47 48 1 SMALL USER_CHARGES @ATOM 1 S1 -4.4884 -0.8028 0.3090 S 1 noname -0.0641 2 O1 3.8632 -3.1228 -2.4970 O.3 1 noname -0.2051 3 O2 -5.9468 -0.8989 0.9350 O.2 1 noname -0.1928 4 O3 -3.9917 0.7070 0.3518 O.2 1 noname -0.1928 5 O4 2.2580 -3.8706 -3.8886 O.2 1 noname -0.2522 6 N1 1.6851 -1.7360 -1.1759 N.3 1 noname -0.0201 7 N2 -0.4595 -6.9707 -2.4246 N.3 1 noname -0.3090 8 N3 -4.5277 -1.3514 -1.3333 N.3 1 noname -0.0004 9 C1 0.2969 -3.3717 -1.8458 C.2 1 noname 0.0164 10 C2 -0.3552 -2.5847 -0.9096 C.2 1 noname -0.0150 11 C3 -0.2332 -4.5407 -2.5416 C.3 1 noname 0.0340 12 C4 0.5405 -1.5773 -0.4962 C.2 1 noname -0.0579 13 C5 1.5677 -2.8105 -1.9829 C.2 1 noname -0.0656 14 C6 0.0714 -5.8001 -1.7279 C.3 1 noname 0.0017 15 C7 -1.6559 -2.7107 -0.3494 C.2 1 noname -0.0280 16 C8 -2.0257 -1.7675 0.6669 C.2 1 noname -0.0385 17 C9 0.2074 -0.6515 0.5328 C.2 1 noname -0.0370 18 C10 -3.3587 -1.8332 1.2588 C.3 1 noname 0.0964 19 C11 -1.1030 -0.7594 1.1103 C.2 1 noname -0.0406 20 C12 2.5643 -3.2881 -2.8259 C.2 1 noname 0.0871 21 C13 -0.1684 -8.1741 -1.6471 C.3 1 noname -0.0136 22 C14 0.1653 -7.0786 -3.7420 C.3 1 noname -0.0136 23 C15 -5.5414 -2.3955 -1.4742 C.3 1 noname 0.0016 24 C16 4.8297 -4.0720 -2.9226 C.3 1 noname 0.0457 25 H1 -1.3118 -4.4357 -2.6585 H 1 noname 0.0330 26 H2 0.2326 -4.6212 -3.5237 H 1 noname 0.0330 27 H3 -0.3944 -5.7196 -0.7457 H 1 noname 0.0433 28 H4 1.1500 -5.9051 -1.6110 H 1 noname 0.0433 29 H5 -2.2988 -3.4405 -0.6568 H 1 noname 0.0633 30 H6 2.4695 -1.1705 -1.0999 H 1 noname 0.1530 31 H7 -3.7109 -2.8647 1.2474 H 1 noname 0.0528 32 H8 -3.3175 -1.4747 2.2874 H 1 noname 0.0528 33 H9 0.8705 0.0575 0.8460 H 1 noname 0.0642 34 H10 -1.3828 -0.1109 1.8461 H 1 noname 0.0626 35 H11 -0.2305 -7.9513 -4.2614 H 1 noname 0.0394 36 H12 -0.0517 -6.1814 -4.3216 H 1 noname 0.0394 37 H13 1.2439 -7.1836 -3.6251 H 1 noname 0.0394 38 H14 -0.5642 -9.0468 -2.1665 H 1 noname 0.0394 39 H15 -0.6342 -8.0936 -0.6649 H 1 noname 0.0394 40 H16 0.9102 -8.2790 -1.5302 H 1 noname 0.0394 41 H17 -4.7575 -0.5684 -1.9486 H 1 noname 0.1435 42 H18 -5.5661 -2.7407 -2.5078 H 1 noname 0.0405 43 H19 -6.5173 -1.9936 -1.2019 H 1 noname 0.0405 44 H20 -5.2964 -3.2306 -0.8180 H 1 noname 0.0405 45 H21 5.8149 -3.7730 -2.5645 H 1 noname 0.0536 46 H22 4.5784 -5.0527 -2.5184 H 1 noname 0.0536 47 H23 4.8378 -4.1191 -4.0116 H 1 noname 0.0536 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 18 1 5 2 20 1 6 2 24 1 7 5 20 2 8 6 12 1 9 6 13 1 10 6 30 1 11 7 14 1 12 7 21 1 13 7 22 1 14 8 23 1 15 8 41 1 16 9 10 1 17 9 11 1 18 9 13 2 19 10 12 2 20 10 15 1 21 11 14 1 22 11 25 1 23 11 26 1 24 12 17 1 25 13 20 1 26 14 27 1 27 14 28 1 28 15 16 2 29 15 29 1 30 16 18 1 31 16 19 1 32 17 19 2 33 17 33 1 34 18 31 1 35 18 32 1 36 19 34 1 37 21 38 1 38 21 39 1 39 21 40 1 40 22 35 1 41 22 36 1 42 22 37 1 43 23 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 24 46 1 48 24 47 1 @SUBSTRUCTURE 1 noname 1