@MOLECULE DB03290 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 6.6169 -4.9958 4.5358 O.2 1 noname -0.2489 2 C1 6.8324 -4.7017 3.3402 C.2 1 noname 0.1448 3 O2 7.4053 -5.6041 2.5157 O.3 1 noname -0.2134 4 C2 6.4644 -3.3821 2.8354 C.3 1 noname 0.1112 5 N1 7.6585 -2.6995 2.3398 N.3 1 noname -0.3176 6 C3 5.4547 -3.5352 1.6961 C.3 1 noname 0.0381 7 O3 5.0968 -2.2517 1.2051 O.3 1 noname -0.3993 8 B1 4.0871 -2.4049 0.0658 B 1 noname -0.2544 9 O4 2.8374 -3.1192 0.5845 O.3 1 noname -0.4111 10 O5 4.7127 -3.2266 -1.0631 O.3 1 noname -0.4111 11 C4 3.6738 -0.9226 -0.5012 C.3 1 noname 0.1506 12 N2 4.7968 -0.2806 -0.9673 N.2 1 noname -0.2417 13 C5 2.6641 -1.0757 -1.6405 C.3 1 noname -0.0155 14 C6 5.1575 0.8282 -0.4516 C.2 1 noname 0.0111 15 C7 2.2961 0.2439 -2.1453 C.2 1 noname -0.0407 16 O6 4.4528 1.3600 0.5297 O.3 1 noname -0.2674 17 C8 6.3255 1.4959 -0.9364 C.3 1 noname -0.0003 18 C9 1.2174 0.9238 -1.5919 C.2 1 noname -0.0371 19 C10 3.0244 0.8203 -3.1794 C.2 1 noname -0.0521 20 C11 0.8671 2.1801 -2.0725 C.2 1 noname -0.0397 21 C12 0.4891 0.3473 -0.5578 C.2 1 noname -0.0462 22 C13 2.6741 2.0767 -3.6600 C.2 1 noname -0.0553 23 C14 1.5954 2.7566 -3.1066 C.2 1 noname -0.0471 24 C15 -0.2116 2.8600 -1.5190 C.2 1 noname -0.0474 25 C16 -0.5896 1.0272 -0.0043 C.2 1 noname -0.0567 26 C17 -0.9399 2.2836 -0.4849 C.2 1 noname -0.0569 27 H1 7.8374 -6.2847 3.0370 H 1 noname 0.2213 28 H2 6.0590 -2.8022 3.6646 H 1 noname 0.0594 29 H3 8.5051 -3.2231 2.1686 H 1 noname 0.1192 30 H4 7.6369 -1.7043 2.1686 H 1 noname 0.1192 31 H5 5.9549 -4.0348 0.8665 H 1 noname 0.0548 32 H6 4.5379 -3.9537 2.1114 H 1 noname 0.0548 33 H7 2.8424 -3.1163 1.5444 H 1 noname 0.1620 34 H8 4.6079 -4.1619 -0.8740 H 1 noname 0.1620 35 H9 3.2987 -0.2151 0.2382 H 1 noname 0.0367 36 H10 3.1701 -1.5810 -2.4632 H 1 noname 0.0312 37 H11 1.7531 -1.4999 -1.2182 H 1 noname 0.0312 38 H12 4.0693 0.6605 1.0638 H 1 noname 0.2195 39 H13 6.9247 1.8384 -0.0927 H 1 noname 0.0317 40 H14 6.9127 0.8064 -1.5429 H 1 noname 0.0317 41 H15 6.0294 2.3517 -1.5429 H 1 noname 0.0317 42 H16 3.8703 0.2872 -3.6134 H 1 noname 0.0625 43 H17 0.7638 -0.6378 -0.1809 H 1 noname 0.0629 44 H18 3.2453 2.5287 -4.4709 H 1 noname 0.0622 45 H19 1.3207 3.7417 -3.4835 H 1 noname 0.0629 46 H20 -0.4863 3.8452 -1.8959 H 1 noname 0.0629 47 H21 -1.1607 0.5752 0.8066 H 1 noname 0.0622 48 H22 -1.7857 2.8167 -0.0509 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 11 13 1 13 12 14 2 14 13 15 1 15 14 16 1 16 14 17 1 17 15 18 1 18 15 19 2 19 18 20 1 20 18 21 2 21 19 22 1 22 20 23 1 23 20 24 2 24 21 25 1 25 22 23 2 26 24 26 1 27 25 26 2 28 3 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 9 33 1 35 10 34 1 36 11 35 1 37 13 36 1 38 13 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 17 41 1 43 19 42 1 44 21 43 1 45 22 44 1 46 23 45 1 47 24 46 1 48 25 47 1 49 26 48 1 @SUBSTRUCTURE 1 noname 1