@MOLECULE 111742 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 6.2957 -5.4833 0.7418 S 1 noname 0.0427 2 O1 5.9308 -6.9812 1.1306 O.2 1 noname -0.1930 3 O2 5.9522 -5.2348 -0.7906 O.2 1 noname -0.1930 4 C1 5.3410 -4.3488 1.7623 C.3 1 noname 0.0581 5 C2 8.0526 -5.2033 1.0159 C.3 1 noname 0.0459 6 C3 5.9047 -2.9340 1.6164 C.3 1 noname -0.0240 7 C4 5.0931 -1.9697 2.4839 C.3 1 noname -0.0005 8 N1 5.6317 -0.6177 2.3444 N.3 1 noname -0.3006 9 C5 5.5466 -0.1907 0.9073 C.3 1 noname 0.0115 10 C6 5.0722 0.2576 3.4267 C.3 1 noname 0.0115 11 C7 5.4237 1.3504 0.6511 C.3 1 noname 0.0174 12 C8 4.3832 1.5678 2.9408 C.3 1 noname 0.0174 13 N2 5.1535 2.1140 1.8524 N.3 1 noname -0.0883 14 C9 5.7499 3.3112 2.0963 C.2 1 noname 0.0564 15 N3 6.8554 3.2668 2.9061 N.2 1 noname -0.2403 16 C10 5.2100 4.5521 1.6361 C.2 1 noname 0.0229 17 C11 7.4720 4.3933 3.3495 C.2 1 noname 0.0410 18 C12 4.1740 4.6277 0.8431 C.1 1 noname -0.0112 19 C13 5.8630 5.7093 2.1161 C.2 1 noname 0.0319 20 N4 6.9472 5.5843 2.9444 N.2 1 noname -0.2610 21 C14 3.2338 4.6765 0.1152 C.1 1 noname -0.0264 22 C15 5.3842 7.0337 1.7309 C.3 1 noname 0.0469 23 C16 2.2245 4.7243 -0.6665 C.2 1 noname -0.0258 24 C17 4.3426 7.5139 2.7435 C.3 1 noname -0.0597 25 C18 1.6936 3.5196 -1.2108 C.2 1 noname 0.0130 26 C19 1.6377 5.9916 -0.9866 C.2 1 noname -0.0243 27 N5 0.6050 3.6268 -2.0476 N.2 1 noname -0.2633 28 C20 0.5079 6.0714 -1.8584 C.2 1 noname -0.0315 29 C21 0.0125 4.8410 -2.3778 C.2 1 noname 0.0173 30 N6 -1.0451 4.8536 -3.2007 N.3 1 noname -0.1209 31 H1 4.3282 -4.2693 1.3673 H 1 noname 0.0463 32 H2 5.4985 -4.5863 2.8144 H 1 noname 0.0463 33 H3 8.2527 -5.1714 2.0869 H 1 noname 0.0426 34 H4 8.6245 -6.0134 0.5634 H 1 noname 0.0426 35 H5 8.3444 -4.2556 0.5634 H 1 noname 0.0426 36 H6 6.9140 -2.9534 2.0273 H 1 noname 0.0292 37 H7 5.7437 -2.6365 0.5802 H 1 noname 0.0292 38 H8 4.0822 -1.9335 2.0778 H 1 noname 0.0431 39 H9 5.2525 -2.2504 3.5249 H 1 noname 0.0431 40 H10 6.5000 -0.4955 0.4758 H 1 noname 0.0444 41 H11 4.6185 -0.6338 0.5462 H 1 noname 0.0444 42 H12 4.2906 -0.3429 3.8921 H 1 noname 0.0444 43 H13 5.9403 0.5678 4.0084 H 1 noname 0.0444 44 H14 6.3995 1.7042 0.3183 H 1 noname 0.0448 45 H15 4.5447 1.5077 0.0261 H 1 noname 0.0448 46 H16 3.4150 1.3066 2.5135 H 1 noname 0.0448 47 H17 4.4444 2.3038 3.7425 H 1 noname 0.0448 48 H18 8.3458 4.3441 3.9992 H 1 noname 0.1062 49 H19 6.2458 7.6972 1.8051 H 1 noname 0.0329 50 H20 4.8778 6.9029 0.7746 H 1 noname 0.0329 51 H21 4.7129 7.3432 3.7544 H 1 noname 0.0234 52 H22 4.1589 8.5785 2.5988 H 1 noname 0.0234 53 H23 3.4138 6.9620 2.5988 H 1 noname 0.0234 54 H24 2.1113 2.5370 -0.9917 H 1 noname 0.0853 55 H25 2.0551 6.9047 -0.5623 H 1 noname 0.0637 56 H26 0.0462 7.0249 -2.1149 H 1 noname 0.0656 57 H27 -1.4332 5.7329 -3.5107 H 1 noname 0.1257 58 H28 -1.4540 3.9837 -3.5107 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 4 32 1 35 5 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 7 38 1 41 7 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 11 44 1 47 11 45 1 48 12 46 1 49 12 47 1 50 17 48 1 51 22 49 1 52 22 50 1 53 24 51 1 54 24 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 28 56 1 59 30 57 1 60 30 58 1 @SUBSTRUCTURE 1 noname 1