@MOLECULE DB02578 52 51 1 SMALL USER_CHARGES @ATOM 1 O1 4.5365 7.7220 -7.2987 O.2 1 noname -0.2468 2 C1 4.1400 7.9833 -6.1424 C.2 1 noname 0.1478 3 O2 3.2228 8.9544 -5.9467 O.3 1 noname -0.2118 4 C2 4.6688 7.2384 -5.0036 C.3 1 noname 0.1379 5 N1 5.2851 8.1070 -4.1340 N.2 1 noname -0.2169 6 C3 3.5224 6.5246 -4.2844 C.3 1 noname -0.0209 7 C4 6.5226 7.9654 -3.8615 C.2 1 noname 0.0286 8 C5 4.0765 5.7439 -3.0909 C.3 1 noname -0.0503 9 O3 7.2120 6.9848 -4.4142 O.3 1 noname -0.2612 10 C6 7.1635 8.8687 -2.9571 C.3 1 noname 0.0577 11 C7 2.9301 5.0300 -2.3718 C.3 1 noname -0.0456 12 N2 7.6931 8.1228 -1.8167 N.3 1 noname -0.3235 13 C8 3.4843 4.2494 -1.1783 C.3 1 noname 0.0115 14 C9 2.4128 3.5822 -0.5062 C.2 1 noname 0.0206 15 O4 2.6603 2.8442 0.5599 O.3 1 noname -0.2651 16 N3 1.2185 3.7002 -0.9366 N.2 1 noname -0.2237 17 C10 0.1883 3.0587 -0.2903 C.3 1 noname 0.1134 18 C11 0.1098 3.5494 1.1567 C.2 1 noname 0.0341 19 C12 -1.0439 3.3436 -0.9577 C.3 1 noname -0.0347 20 O5 -0.3339 2.7439 2.1037 O.3 1 noname -0.2583 21 N4 0.4731 4.7363 1.4480 N.2 1 noname -0.2130 22 C13 0.4026 5.1773 2.7485 C.3 1 noname 0.1351 23 C14 1.2823 4.2935 3.6351 C.2 1 noname 0.1476 24 C15 0.8713 6.5582 2.8202 C.3 1 noname -0.0328 25 O6 0.7741 3.6569 4.5832 O.2 1 noname -0.2469 26 O7 2.6072 4.2012 3.3933 O.3 1 noname -0.2119 27 H1 3.0955 9.0892 -5.0048 H 1 noname 0.2213 28 H2 5.4590 6.5669 -5.3393 H 1 noname 0.0661 29 H3 2.8735 7.3008 -3.8788 H 1 noname 0.0294 30 H4 3.1220 5.7895 -4.9827 H 1 noname 0.0294 31 H5 4.7254 4.9676 -3.4966 H 1 noname 0.0267 32 H6 4.4769 6.4789 -2.3927 H 1 noname 0.0267 33 H7 7.5971 6.4370 -3.7263 H 1 noname 0.2196 34 H8 8.0164 9.2863 -3.4922 H 1 noname 0.0514 35 H9 6.3834 9.5278 -2.5761 H 1 noname 0.0514 36 H10 2.2813 5.8063 -1.9662 H 1 noname 0.0271 37 H11 2.5298 4.2950 -3.0701 H 1 noname 0.0271 38 H12 8.6693 7.8651 -1.7911 H 1 noname 0.1188 39 H13 7.0826 7.8651 -1.0544 H 1 noname 0.1188 40 H14 4.1264 3.4576 -1.5642 H 1 noname 0.0353 41 H15 3.8779 4.9688 -0.4603 H 1 noname 0.0353 42 H16 2.6059 1.9148 0.3254 H 1 noname 0.2195 43 H17 0.3990 1.9940 -0.3905 H 1 noname 0.0638 44 H18 -1.8243 3.5240 -0.2184 H 1 noname 0.0257 45 H19 -0.9229 4.2290 -1.5817 H 1 noname 0.0257 46 H20 -1.3239 2.4948 -1.5817 H 1 noname 0.0257 47 H21 -0.2071 1.8316 1.8331 H 1 noname 0.2196 48 H22 -0.6562 5.1354 3.0038 H 1 noname 0.0658 49 H23 0.9717 6.8540 3.8645 H 1 noname 0.0257 50 H24 1.8388 6.6397 2.3248 H 1 noname 0.0257 51 H25 0.1532 7.2117 2.3248 H 1 noname 0.0257 52 H26 3.0830 4.1680 4.2265 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 10 12 1 12 11 13 1 13 13 14 1 14 14 15 1 15 14 16 2 16 17 16 1 17 17 18 1 18 17 19 1 19 18 20 1 20 18 21 2 21 22 21 1 22 22 23 1 23 22 24 1 24 23 25 2 25 23 26 1 26 3 27 1 27 4 28 1 28 6 29 1 29 6 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 13 41 1 41 15 42 1 42 17 43 1 43 19 44 1 44 19 45 1 45 19 46 1 46 20 47 1 47 22 48 1 48 24 49 1 49 24 50 1 50 24 51 1 51 26 52 1 @SUBSTRUCTURE 1 noname 1