@MOLECULE 90478964 54 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.5242 1.6319 -1.3589 O.3 1 noname -0.3561 2 O2 2.0769 -3.1430 -0.9902 O.3 1 noname -0.2068 3 O3 0.9470 -2.2229 -2.7075 O.2 1 noname -0.2509 4 O4 -3.1798 -0.9481 0.0166 O.3 1 noname -0.2899 5 N1 4.4260 0.4429 0.9483 N.3 1 noname -0.2920 6 N2 1.3494 1.9576 0.9628 N.3 1 noname -0.1163 7 C1 1.7517 -0.2227 0.1316 C.3 1 noname 0.0606 8 C2 2.1209 1.2906 -0.0523 C.3 1 noname 0.1518 9 C3 2.1947 -0.6519 -1.3307 C.3 1 noname 0.1001 10 C4 3.7191 1.4028 -0.0328 C.3 1 noname 0.0547 11 C5 3.7591 -0.4070 -1.6746 C.3 1 noname 0.0009 12 C6 4.2042 1.1030 -1.4915 C.3 1 noname -0.0255 13 C7 2.3917 -0.9590 1.3824 C.3 1 noname -0.0252 14 C8 1.3789 0.3948 -2.1329 C.3 1 noname 0.0658 15 C9 0.3197 -0.0023 0.4866 C.2 1 noname -0.0430 16 C10 3.5718 -0.1559 2.0079 C.3 1 noname 0.0001 17 C11 4.7994 -1.2806 -0.8734 C.2 1 noname -0.0668 18 C12 5.3442 -0.6593 0.4602 C.3 1 noname 0.0201 19 C13 0.1703 1.3149 0.9960 C.2 1 noname -0.0358 20 C14 1.6977 -2.0721 -1.7195 C.2 1 noname 0.1442 21 C15 1.1421 3.3011 0.5886 C.3 1 noname -0.0055 22 C16 -0.8040 -0.8230 0.1713 C.2 1 noname -0.0260 23 C17 -1.1080 1.8599 1.2829 C.2 1 noname -0.0518 24 C18 5.1925 -2.4760 -1.3039 C.2 1 noname -0.0760 25 C19 -2.0787 -0.2480 0.3632 C.2 1 noname -0.0295 26 C20 -2.2265 1.0662 0.9194 C.2 1 noname -0.0331 27 C21 4.6694 -3.0035 -2.5258 C.3 1 noname -0.0466 28 C22 1.2189 -4.2696 -0.8841 C.3 1 noname 0.0453 29 H1 3.9884 2.4258 0.2069 H 1 noname 0.0512 30 H2 3.9176 -0.6666 -2.7250 H 1 noname 0.0362 31 H3 3.6554 1.7312 -2.1932 H 1 noname 0.0290 32 H4 5.2825 1.1911 -1.6240 H 1 noname 0.0290 33 H5 1.6241 -1.1249 2.1383 H 1 noname 0.0290 34 H6 2.7446 -1.9281 1.0297 H 1 noname 0.0290 35 H7 0.3298 0.0999 -2.1531 H 1 noname 0.0579 36 H8 1.7156 0.4966 -3.1646 H 1 noname 0.0579 37 H9 3.1758 0.6347 2.6453 H 1 noname 0.0431 38 H10 4.1523 -0.8354 2.6319 H 1 noname 0.0431 39 H11 5.4149 -1.4368 1.2209 H 1 noname 0.0477 40 H12 6.3442 -0.2948 0.2255 H 1 noname 0.0477 41 H13 0.5577 3.8064 1.3575 H 1 noname 0.0399 42 H14 0.6035 3.3356 -0.3584 H 1 noname 0.0399 43 H15 2.1048 3.8000 0.4774 H 1 noname 0.0399 44 H16 -0.6919 -1.7759 -0.1749 H 1 noname 0.0653 45 H17 -1.2169 2.7721 1.7261 H 1 noname 0.0640 46 H18 5.8472 -3.0007 -0.7784 H 1 noname 0.0573 47 H19 -3.1648 1.4415 1.0579 H 1 noname 0.0650 48 H20 4.1538 -3.9426 -2.3249 H 1 noname 0.0273 49 H21 3.9688 -2.2898 -2.9592 H 1 noname 0.0273 50 H22 5.4870 -3.1802 -3.2247 H 1 noname 0.0273 51 H23 0.9657 -4.4361 0.1629 H 1 noname 0.0536 52 H24 0.3076 -4.0872 -1.4537 H 1 noname 0.0536 53 H25 1.7248 -5.1501 -1.2801 H 1 noname 0.0536 54 H26 -3.9796 -0.4159 0.2104 H 1 noname 0.2181 @BOND 1 1 8 1 2 1 14 1 3 2 20 1 4 2 28 1 5 3 20 2 6 4 25 1 7 4 54 1 8 5 10 1 9 5 16 1 10 5 18 1 11 8 6 1 12 6 19 1 13 6 21 1 14 7 8 1 15 7 9 1 16 7 13 1 17 7 15 1 18 8 10 1 19 9 11 1 20 9 14 1 21 9 20 1 22 10 12 1 23 10 29 1 24 11 12 1 25 11 17 1 26 11 30 1 27 12 31 1 28 12 32 1 29 13 16 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 15 19 2 35 15 22 1 36 16 37 1 37 16 38 1 38 17 18 1 39 17 24 2 40 18 39 1 41 18 40 1 42 19 23 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 25 2 47 22 44 1 48 23 26 2 49 23 45 1 50 24 27 1 51 24 46 1 52 25 26 1 53 26 47 1 54 27 48 1 55 27 49 1 56 27 50 1 57 28 51 1 58 28 52 1 59 28 53 1 @SUBSTRUCTURE 1 noname 1