@MOLECULE 111741 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 6.2539 -5.4217 0.8368 S 1 noname -0.0660 2 O1 5.8652 -6.9265 1.1725 O.2 1 noname -0.1945 3 O2 5.9814 -5.1348 -0.7032 O.2 1 noname -0.1945 4 N1 5.2962 -4.3490 1.8022 N.3 1 noname 0.0007 5 C1 7.9976 -5.1578 1.1970 C.3 1 noname 0.0602 6 C2 5.8464 -2.9969 1.7199 C.3 1 noname 0.0259 7 C3 5.0004 -2.0493 2.5727 C.3 1 noname 0.0122 8 N2 5.5506 -0.6973 2.4904 N.3 1 noname -0.2994 9 C4 5.5327 -0.2357 1.0617 C.3 1 noname 0.0116 10 C5 4.9461 0.1549 3.5671 C.3 1 noname 0.0116 11 C6 5.4282 1.3118 0.8375 C.3 1 noname 0.0174 12 C7 4.2855 1.4800 3.0821 C.3 1 noname 0.0174 13 N3 5.1069 2.0479 2.0433 N.3 1 noname -0.0883 14 C8 5.6967 3.2357 2.3428 C.2 1 noname 0.0564 15 N4 6.7641 3.1660 3.2006 N.2 1 noname -0.2403 16 C9 5.1837 4.4902 1.8886 C.2 1 noname 0.0229 17 C10 7.3646 4.2783 3.6986 C.2 1 noname 0.0410 18 C11 4.1851 4.5902 1.0515 C.1 1 noname -0.0112 19 C12 5.8191 5.6320 2.4255 C.2 1 noname 0.0319 20 N5 6.8639 5.4814 3.2989 N.2 1 noname -0.2610 21 C13 3.2792 4.6615 0.2831 C.1 1 noname -0.0264 22 C14 5.3640 6.9678 2.0511 C.3 1 noname 0.0469 23 C15 2.3067 4.7334 -0.5422 C.2 1 noname -0.0258 24 C16 4.2794 7.4292 3.0267 C.3 1 noname -0.0597 25 C17 1.7960 3.5449 -1.1389 C.2 1 noname 0.0130 26 C18 1.7405 6.0111 -0.8579 C.2 1 noname -0.0243 27 N6 0.7471 3.6780 -2.0214 N.2 1 noname -0.2633 28 C19 0.6519 6.1178 -1.7779 C.2 1 noname -0.0315 29 C20 0.1753 4.9028 -2.3488 C.2 1 noname 0.0173 30 N7 -0.8436 4.9408 -3.2182 N.3 1 noname -0.1209 31 H1 4.4761 -4.5009 2.3719 H 1 noname 0.1439 32 H2 8.1463 -5.1353 2.2766 H 1 noname 0.0440 33 H3 8.5844 -5.9691 0.7663 H 1 noname 0.0440 34 H4 8.3181 -4.2092 0.7663 H 1 noname 0.0440 35 H5 6.8376 -3.0483 2.1704 H 1 noname 0.0455 36 H6 5.7357 -2.6906 0.6797 H 1 noname 0.0455 37 H7 4.0092 -1.9980 2.1222 H 1 noname 0.0444 38 H8 5.1110 -2.3557 3.6129 H 1 noname 0.0444 39 H9 6.5034 -0.5351 0.6666 H 1 noname 0.0444 40 H10 4.6201 -0.6650 0.6482 H 1 noname 0.0444 41 H11 4.1416 -0.4523 3.9819 H 1 noname 0.0444 42 H12 5.7882 0.4465 4.1948 H 1 noname 0.0444 43 H13 6.4196 1.6682 0.5579 H 1 noname 0.0448 44 H14 4.5792 1.4887 0.1771 H 1 noname 0.0448 45 H15 3.3367 1.2343 2.6052 H 1 noname 0.0448 46 H16 4.3133 2.1963 3.9033 H 1 noname 0.0448 47 H17 8.2078 4.2088 4.3858 H 1 noname 0.1062 48 H18 6.2241 7.6247 2.1803 H 1 noname 0.0329 49 H19 4.9011 6.8627 1.0699 H 1 noname 0.0329 50 H20 4.6249 7.2823 4.0500 H 1 noname 0.0234 51 H21 4.0688 8.4860 2.8625 H 1 noname 0.0234 52 H22 3.3720 6.8481 2.8625 H 1 noname 0.0234 53 H23 2.1990 2.5551 -0.9249 H 1 noname 0.0853 54 H24 2.1422 6.9116 -0.3932 H 1 noname 0.0637 55 H25 0.2065 7.0796 -2.0320 H 1 noname 0.0656 56 H26 -1.1951 5.8291 -3.5459 H 1 noname 0.1257 57 H27 -1.2602 4.0810 -3.5459 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 3 22 19 22 1 23 19 20 1 24 21 23 1 25 22 24 1 26 23 25 2 27 23 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 17 47 1 50 22 48 1 51 22 49 1 52 24 50 1 53 24 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 28 55 1 58 30 56 1 59 30 57 1 @SUBSTRUCTURE 1 noname 1