@MOLECULE DB01209 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.8698 3.3227 0.5435 O.3 1 noname -0.2870 2 C1 1.0264 2.3163 0.8573 C.2 1 noname -0.0094 3 C2 1.0999 1.0889 0.1491 C.2 1 noname -0.0323 4 C3 0.0693 2.4941 1.8968 C.2 1 noname -0.0384 5 C4 0.2079 0.0084 0.4745 C.2 1 noname -0.0464 6 C5 -0.8744 1.4835 2.2207 C.2 1 noname -0.0545 7 C6 -0.8249 0.2740 1.4780 C.2 1 noname -0.0671 8 C7 0.3067 -1.3946 -0.1392 C.3 1 noname 0.0301 9 C8 -1.9391 -0.6582 1.7580 C.3 1 noname 0.0069 10 C9 -1.1542 -1.9456 -0.3447 C.3 1 noname 0.0166 11 C10 1.2344 -2.3753 0.6798 C.3 1 noname -0.0423 12 C11 0.9985 -1.4619 -1.5284 C.3 1 noname -0.0540 13 C12 -2.0090 -1.9776 0.9576 C.3 1 noname -0.0212 14 N1 -1.3613 -3.2071 -1.0949 N.3 1 noname -0.3266 15 C13 1.2812 -2.3362 2.2287 C.3 1 noname -0.0524 16 C14 -1.8861 -3.2346 1.8626 C.3 1 noname -0.0486 17 C15 0.5493 -3.4830 2.9170 C.3 1 noname -0.0532 18 C16 -0.9779 -3.2926 3.1220 C.3 1 noname -0.0529 19 H1 2.2049 3.7225 1.3495 H 1 noname 0.2181 20 H2 1.8399 0.9762 -0.6431 H 1 noname 0.0653 21 H3 0.0588 3.4278 2.4590 H 1 noname 0.0650 22 H4 -1.6105 1.6308 3.0110 H 1 noname 0.0626 23 H5 -1.7825 -0.9498 2.7965 H 1 noname 0.0319 24 H6 -2.8292 -0.0947 1.4784 H 1 noname 0.0319 25 H7 -1.5380 -1.2314 -1.0732 H 1 noname 0.0474 26 H8 0.8471 -3.3696 0.4573 H 1 noname 0.0276 27 H9 2.2481 -2.1062 0.3831 H 1 noname 0.0276 28 H10 1.1405 -2.5044 -1.8135 H 1 noname 0.0240 29 H11 0.3736 -0.9643 -2.2700 H 1 noname 0.0240 30 H12 1.9669 -0.9643 -1.4766 H 1 noname 0.0240 31 H13 -3.0227 -2.0691 0.5675 H 1 noname 0.0322 32 H14 -2.2950 -3.4952 -1.3505 H 1 noname 0.1187 33 H15 -0.5687 -3.7786 -1.3505 H 1 noname 0.1187 34 H16 2.3296 -2.4591 2.5004 H 1 noname 0.0267 35 H17 0.7442 -1.4342 2.5224 H 1 noname 0.0267 36 H18 -2.8917 -3.3652 2.2622 H 1 noname 0.0270 37 H19 -1.4602 -3.9891 1.2012 H 1 noname 0.0270 38 H20 0.6527 -4.3304 2.2393 H 1 noname 0.0266 39 H21 0.9778 -3.5303 3.9181 H 1 noname 0.0266 40 H22 -1.0777 -2.3108 3.5848 H 1 noname 0.0267 41 H23 -1.3012 -4.1840 3.6597 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 1 12 8 12 1 13 13 9 1 14 10 14 1 15 10 13 1 16 11 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 17 18 1 21 1 19 1 22 3 20 1 23 4 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 @SUBSTRUCTURE 1 noname 1