@MOLECULE 91663267 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.5907 -3.5715 -1.0341 O.3 1 noname -0.3796 2 O2 -0.7045 0.0683 -3.0395 O.3 1 noname -0.1928 3 O3 -0.5051 1.9991 -4.0124 O.2 1 noname -0.2386 4 O4 -2.4375 -0.4213 -5.4061 O.3 1 noname -0.3712 5 N1 1.6205 -0.5782 -0.0098 N.3 1 noname -0.2975 6 C1 0.3231 -1.2492 -0.2714 C.3 1 noname 0.0384 7 C2 2.1836 -0.3682 -1.3558 C.3 1 noname 0.0147 8 C3 0.6034 -2.2212 -1.4647 C.3 1 noname 0.0743 9 C4 1.9746 -1.7563 -1.9994 C.3 1 noname -0.0094 10 C5 -0.6826 -0.1275 -0.5996 C.3 1 noname -0.0078 11 C6 1.4011 0.8112 -1.9925 C.3 1 noname -0.0102 12 C7 -0.1546 0.6424 -1.8238 C.3 1 noname 0.0705 13 C8 2.4900 -1.4770 0.7475 C.3 1 noname -0.0126 14 C9 -0.6813 -3.8809 -0.4841 C.3 1 noname 0.0360 15 C10 -0.8479 0.8252 -4.1825 C.2 1 noname 0.1625 16 C11 -1.2765 0.3850 -5.5420 C.3 1 noname 0.2011 17 C12 -1.4932 1.4399 -6.6134 C.2 1 noname -0.0349 18 C13 -0.3286 -0.6733 -5.9809 C.2 1 noname -0.0349 19 C14 -1.9467 0.9938 -7.8926 C.2 1 noname -0.0441 20 C15 -0.7150 -2.0438 -6.1366 C.2 1 noname -0.0441 21 C16 -1.2442 2.8548 -6.4843 C.2 1 noname -0.0441 22 C17 1.0131 -0.3110 -6.2880 C.2 1 noname -0.0441 23 C18 -2.1122 1.8938 -8.9780 C.2 1 noname -0.0571 24 C19 0.2237 -3.0135 -6.5924 C.2 1 noname -0.0571 25 C20 -1.4105 3.7371 -7.5810 C.2 1 noname -0.0571 26 C21 1.9452 -1.2732 -6.7418 C.2 1 noname -0.0571 27 C22 1.5638 -2.6359 -6.8938 C.2 1 noname -0.0608 28 C23 -1.8454 3.2705 -8.8324 C.2 1 noname -0.0608 29 H1 -0.0506 -1.7241 0.6254 H 1 noname 0.0495 30 H2 3.2443 -0.1045 -1.3236 H 1 noname 0.0469 31 H3 -0.1099 -2.1762 -2.2918 H 1 noname 0.0620 32 H4 1.9251 -1.6506 -3.0831 H 1 noname 0.0309 33 H5 2.7494 -2.4378 -1.6479 H 1 noname 0.0309 34 H6 -1.6518 -0.5664 -0.8367 H 1 noname 0.0310 35 H7 -0.7685 0.5172 0.2751 H 1 noname 0.0310 36 H8 1.6463 0.8798 -3.0524 H 1 noname 0.0309 37 H9 1.6900 1.7124 -1.4518 H 1 noname 0.0309 38 H10 -0.5710 1.6336 -1.6679 H 1 noname 0.0610 39 H11 3.4430 -0.9841 0.9397 H 1 noname 0.0394 40 H12 2.0143 -1.7300 1.6950 H 1 noname 0.0394 41 H13 2.6611 -2.3870 0.1724 H 1 noname 0.0394 42 H14 -0.6911 -4.9194 -0.1530 H 1 noname 0.0529 43 H15 -1.4505 -3.7341 -1.2424 H 1 noname 0.0529 44 H16 -0.8789 -3.2269 0.3652 H 1 noname 0.0529 45 H17 -3.1502 0.1012 -4.9825 H 1 noname 0.2124 46 H18 -1.6618 -2.3710 -5.9537 H 1 noname 0.0626 47 H19 -2.1414 0.0134 -8.1142 H 1 noname 0.0626 48 H20 1.3357 0.6482 -6.2127 H 1 noname 0.0626 49 H21 -0.9044 3.3369 -5.6559 H 1 noname 0.0626 50 H22 -0.0658 -3.9852 -6.7037 H 1 noname 0.0622 51 H23 -2.4298 1.5379 -9.8796 H 1 noname 0.0622 52 H24 2.8994 -0.9879 -6.9620 H 1 noname 0.0622 53 H25 -1.2105 4.7299 -7.4592 H 1 noname 0.0622 54 H26 2.2388 -3.3306 -7.2134 H 1 noname 0.0622 55 H27 -1.9652 3.9118 -9.6165 H 1 noname 0.0622 @BOND 1 8 1 1 2 1 14 1 3 12 2 1 4 2 15 1 5 3 15 2 6 4 16 1 7 4 45 1 8 5 6 1 9 5 7 1 10 5 13 1 11 6 8 1 12 6 10 1 13 6 29 1 14 7 9 1 15 7 11 1 16 7 30 1 17 8 9 1 18 8 31 1 19 9 32 1 20 9 33 1 21 10 12 1 22 10 34 1 23 10 35 1 24 11 12 1 25 11 36 1 26 11 37 1 27 12 38 1 28 13 39 1 29 13 40 1 30 13 41 1 31 14 42 1 32 14 43 1 33 14 44 1 34 15 16 1 35 16 17 1 36 16 18 1 37 17 19 2 38 17 21 1 39 18 20 2 40 18 22 1 41 19 23 1 42 19 47 1 43 20 24 1 44 20 46 1 45 21 25 2 46 21 49 1 47 22 26 2 48 22 48 1 49 23 28 2 50 23 51 1 51 24 27 2 52 24 50 1 53 25 28 1 54 25 53 1 55 26 27 1 56 26 52 1 57 27 54 1 58 28 55 1 @SUBSTRUCTURE 1 noname 1