@MOLECULE 102617 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 -16.8221 6.5500 -1.9866 S 1 noname 0.0445 2 O1 -18.2548 6.2708 -1.3562 O.2 1 noname -0.1921 3 O2 -16.3879 5.3120 -2.8848 O.2 1 noname -0.1921 4 C1 -15.6210 6.7840 -0.6665 C.3 1 noname 0.0704 5 C2 -16.8927 8.0336 -3.0035 C.3 1 noname 0.0462 6 C3 -14.3116 7.4017 -1.2567 C.3 1 noname -0.0207 7 C4 -15.5164 5.4738 0.1816 C.3 1 noname -0.0207 8 C5 -13.0010 7.0344 -0.4835 C.3 1 noname 0.0046 9 C6 -14.0641 4.9354 0.3645 C.3 1 noname 0.0046 10 N1 -13.1454 6.0466 0.5745 N.3 1 noname -0.1282 11 C7 -12.5016 6.2318 1.7870 C.2 1 noname 0.0011 12 C8 -11.0799 6.3786 1.9586 C.2 1 noname 0.0035 13 C9 -13.2977 6.3119 2.9828 C.2 1 noname -0.0454 14 C10 -10.5022 6.5775 3.2257 C.2 1 noname -0.0450 15 C11 -10.0054 6.3671 1.0719 C.2 1 noname 0.0315 16 C12 -12.7327 6.4984 4.2654 C.2 1 noname -0.0468 17 N2 -9.1526 6.6823 3.1003 N.3 1 noname -0.0019 18 C13 -11.3379 6.6266 4.3788 C.2 1 noname -0.0488 19 N3 -8.8943 6.5616 1.8198 N.2 1 noname -0.3015 20 C14 -8.1764 6.8608 4.0865 C.2 1 noname 0.0543 21 N4 -6.8448 6.8266 3.7508 N.2 1 noname -0.2291 22 C15 -8.5089 7.1153 5.4567 C.2 1 noname -0.0195 23 C16 -5.8459 7.0721 4.6577 C.2 1 noname 0.0848 24 C17 -7.4766 7.3066 6.3966 C.2 1 noname 0.0108 25 N5 -6.1904 7.2758 5.9566 N.2 1 noname -0.2632 26 N6 -4.5815 7.3468 4.2582 N.3 1 noname -0.0671 27 C18 -4.3045 8.7172 3.8982 C.3 1 noname 0.0144 28 C19 -2.7649 8.9806 3.7015 C.3 1 noname -0.0348 29 C20 -5.2556 9.2177 2.7324 C.3 1 noname -0.0348 30 C21 -2.3740 9.9156 2.5084 C.3 1 noname -0.0255 31 C22 -4.6331 8.9958 1.3366 C.3 1 noname -0.0255 32 C23 -3.2532 9.7370 1.2114 C.3 1 noname 0.0542 33 O3 -3.4490 11.0010 0.5946 O.3 1 noname -0.3930 34 H1 -15.7837 7.4925 0.1457 H 1 noname 0.0500 35 H2 -16.9346 8.9129 -2.3608 H 1 noname 0.0426 36 H3 -16.0042 8.0854 -3.6327 H 1 noname 0.0426 37 H4 -17.7821 8.0007 -3.6327 H 1 noname 0.0426 38 H5 -14.2011 6.9610 -2.2475 H 1 noname 0.0295 39 H6 -14.4230 8.4806 -1.1495 H 1 noname 0.0295 40 H7 -15.8588 5.7405 1.1814 H 1 noname 0.0295 41 H8 -16.0434 4.7092 -0.3891 H 1 noname 0.0295 42 H9 -12.3348 6.5547 -1.2007 H 1 noname 0.0435 43 H10 -12.6803 7.9347 0.0405 H 1 noname 0.0435 44 H11 -14.0361 4.3564 1.2875 H 1 noname 0.0435 45 H12 -13.7566 4.4775 -0.5757 H 1 noname 0.0435 46 H13 -14.3822 6.2271 2.9137 H 1 noname 0.0639 47 H14 -10.0297 6.2308 -0.0093 H 1 noname 0.0864 48 H15 -13.3631 6.5427 5.1535 H 1 noname 0.0623 49 H16 -10.9012 6.7651 5.3678 H 1 noname 0.0643 50 H17 -9.5475 7.1633 5.7841 H 1 noname 0.0676 51 H18 -7.6714 7.4772 7.4554 H 1 noname 0.0841 52 H19 -3.9056 6.5967 4.2312 H 1 noname 0.1315 53 H20 -4.5844 9.2624 4.7996 H 1 noname 0.0469 54 H21 -2.4439 9.5109 4.5981 H 1 noname 0.0283 55 H22 -2.3327 8.0100 3.4583 H 1 noname 0.0283 56 H23 -6.1451 8.5883 2.7623 H 1 noname 0.0283 57 H24 -5.3481 10.2978 2.8459 H 1 noname 0.0283 58 H25 -2.5657 10.9298 2.8588 H 1 noname 0.0293 59 H26 -1.3643 9.6186 2.2249 H 1 noname 0.0293 60 H27 -4.4244 7.9284 1.2641 H 1 noname 0.0293 61 H28 -5.3096 9.4685 0.6245 H 1 noname 0.0293 62 H29 -2.6576 9.1375 0.5229 H 1 noname 0.0600 63 H30 -3.5534 11.6743 1.2709 H 1 noname 0.2104 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 16 18 1 21 17 20 1 22 17 19 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 25 1 30 27 26 1 31 27 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 32 30 1 36 31 32 1 37 32 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 13 46 1 51 15 47 1 52 16 48 1 53 18 49 1 54 22 50 1 55 24 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 33 63 1 @SUBSTRUCTURE 1 noname 1