@MOLECULE DB03597 50 50 1 SMALL USER_CHARGES @ATOM 1 I1 1.0727 0.7047 1.8417 I 1 noname -0.0439 2 C1 1.7533 1.2662 -0.0087 C.2 1 noname -0.0182 3 C2 2.2529 0.3100 -0.8850 C.2 1 noname -0.0258 4 C3 1.7150 2.6032 -0.3870 C.2 1 noname -0.0349 5 C4 2.7144 0.6907 -2.1397 C.2 1 noname -0.0465 6 C5 2.2931 -1.0943 -0.4877 C.3 1 noname 0.0196 7 C6 2.1765 2.9839 -1.6417 C.2 1 noname -0.0536 8 C7 2.6761 2.0277 -2.5180 C.2 1 noname -0.0572 9 S1 3.8649 -1.4457 0.3161 S.3 1 noname -0.1543 10 C8 3.9144 -3.1771 0.8060 C.3 1 noname 0.0240 11 C9 5.2504 -3.4757 1.4892 C.3 1 noname 0.1251 12 N1 5.2883 -4.7983 1.8635 N.2 1 noname -0.2228 13 C10 5.3890 -2.6485 2.6474 C.2 1 noname 0.0337 14 C11 6.1935 -5.5666 1.3989 C.2 1 noname 0.0210 15 O1 6.4725 -2.7372 3.3960 O.3 1 noname -0.2581 16 N2 4.4659 -1.8252 2.9569 N.2 1 noname -0.2149 17 O2 7.0944 -5.0924 0.5587 O.3 1 noname -0.2650 18 C12 6.2329 -6.9421 1.7881 C.3 1 noname 0.0135 19 C13 4.5991 -1.0298 4.0705 C.3 1 noname 0.1273 20 C14 7.1038 -7.0941 3.0368 C.3 1 noname -0.0208 21 C15 4.5590 0.3745 3.6732 C.2 1 noname 0.1461 22 C16 7.1459 -8.5657 3.4532 C.3 1 noname 0.0917 23 O3 3.6715 1.1278 4.1286 O.2 1 noname -0.2479 24 O4 5.4803 0.8595 2.8139 O.3 1 noname -0.2127 25 N3 7.9782 -8.7109 4.6464 N.3 1 noname -0.3194 26 C17 7.7088 -9.3628 2.3673 C.2 1 noname 0.1437 27 O5 7.0327 -10.2765 1.8472 O.2 1 noname -0.2496 28 O6 8.9596 -9.1132 1.9248 O.3 1 noname -0.2140 29 H1 1.3232 3.3531 0.3002 H 1 noname 0.0633 30 H2 3.1062 -0.0591 -2.8269 H 1 noname 0.0626 31 H3 1.4775 -1.1703 0.2315 H 1 noname 0.0430 32 H4 2.2312 -1.6216 -1.4396 H 1 noname 0.0430 33 H5 2.1465 4.0324 -1.9383 H 1 noname 0.0622 34 H6 3.0380 2.3263 -3.5019 H 1 noname 0.0622 35 H7 3.1753 -3.3549 1.5871 H 1 noname 0.0407 36 H8 3.9290 -3.8062 -0.0840 H 1 noname 0.0407 37 H9 6.1217 -3.3280 0.8512 H 1 noname 0.0650 38 H10 6.2236 -2.7168 4.3230 H 1 noname 0.2196 39 H11 7.8226 -4.7091 1.0531 H 1 noname 0.2195 40 H12 5.2091 -7.1992 2.0598 H 1 noname 0.0354 41 H13 6.7269 -7.4645 0.9688 H 1 noname 0.0354 42 H14 3.7192 -1.2283 4.6825 H 1 noname 0.0624 43 H15 5.5944 -1.2364 4.4640 H 1 noname 0.0624 44 H16 8.1184 -6.8196 2.7481 H 1 noname 0.0292 45 H17 6.6006 -6.5543 3.8390 H 1 noname 0.0292 46 H18 6.1531 -8.9541 3.6801 H 1 noname 0.0571 47 H19 6.2085 1.2428 3.3082 H 1 noname 0.2213 48 H20 8.9831 -8.7611 4.5582 H 1 noname 0.1191 49 H21 7.5482 -8.7611 5.5590 H 1 noname 0.1191 50 H22 9.5470 -8.9959 2.6751 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 14 18 1 19 16 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 2 24 21 24 1 25 22 25 1 26 22 26 1 27 26 27 2 28 26 28 1 29 4 29 1 30 5 30 1 31 6 31 1 32 6 32 1 33 7 33 1 34 8 34 1 35 10 35 1 36 10 36 1 37 11 37 1 38 15 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 22 46 1 47 24 47 1 48 25 48 1 49 25 49 1 50 28 50 1 @SUBSTRUCTURE 1 noname 1