@MOLECULE 119025686 54 55 1 SMALL USER_CHARGES @ATOM 1 S1 0.2155 4.7156 1.4696 S.3 1 noname -0.0277 2 O1 0.6060 4.9473 -1.0822 O.2 1 noname -0.2806 3 N1 -2.5289 2.3477 3.2501 N.3 1 noname -0.3029 4 C1 2.3702 3.8205 -0.0159 C.3 1 noname 0.0528 5 C2 3.2426 4.3760 -1.1433 C.3 1 noname -0.0414 6 C3 2.1581 2.3911 -0.2239 C.2 1 noname -0.0486 7 C4 -1.6424 3.4911 3.0398 C.3 1 noname 0.0077 8 C5 -0.8759 3.3078 1.7285 C.3 1 noname 0.0136 9 C6 1.0823 4.5083 -0.0132 C.2 1 noname 0.1318 10 C7 -3.2614 2.5229 4.5032 C.3 1 noname -0.0046 11 C8 -1.7353 1.1216 3.3169 C.3 1 noname -0.0046 12 C9 3.0443 1.4702 0.3226 C.2 1 noname -0.0495 13 C10 1.0699 1.9510 -0.9684 C.2 1 noname -0.0495 14 C11 3.4649 5.8740 -0.9253 C.3 1 noname -0.0643 15 C12 1.7542 -0.3308 -0.6200 C.2 1 noname -0.0401 16 C13 2.8424 0.1093 0.1245 C.2 1 noname -0.0453 17 C14 0.8680 0.5901 -1.1665 C.2 1 noname -0.0453 18 C15 -2.6629 -0.0750 3.5369 C.3 1 noname -0.0524 19 C16 -4.0919 3.8060 4.4333 C.3 1 noname -0.0524 20 C17 1.5523 -1.6917 -0.8180 C.2 1 noname -0.0409 21 C18 0.4641 -2.1317 -1.5626 C.2 1 noname -0.0477 22 C19 2.4386 -2.6126 -0.2716 C.2 1 noname -0.0477 23 C20 0.2622 -3.4927 -1.7606 C.2 1 noname -0.0576 24 C21 2.2367 -3.9735 -0.4696 C.2 1 noname -0.0576 25 C22 1.1485 -4.4135 -1.2142 C.2 1 noname -0.0607 26 H1 2.8684 3.9785 0.9406 H 1 noname 0.0442 27 H2 2.7444 4.2181 -2.0998 H 1 noname 0.0275 28 H3 4.2041 3.8626 -1.1453 H 1 noname 0.0275 29 H4 -2.2341 4.4052 2.9901 H 1 noname 0.0439 30 H5 -0.9360 3.5602 3.8671 H 1 noname 0.0439 31 H6 -1.5823 3.2387 0.9013 H 1 noname 0.0398 32 H7 -0.2842 2.3937 1.7783 H 1 noname 0.0398 33 H8 -1.1891 0.9910 2.3826 H 1 noname 0.0427 34 H9 -1.0288 1.1907 4.1441 H 1 noname 0.0427 35 H10 -3.9223 1.6704 4.6599 H 1 noname 0.0427 36 H11 -2.5550 2.5919 5.3304 H 1 noname 0.0427 37 H12 3.8429 1.7931 0.8689 H 1 noname 0.0625 38 H13 0.4196 2.6268 -1.3694 H 1 noname 0.0625 39 H14 4.0864 6.2698 -1.7285 H 1 noname 0.0231 40 H15 2.5034 6.3875 -0.9233 H 1 noname 0.0231 41 H16 3.9631 6.0320 0.0312 H 1 noname 0.0231 42 H17 3.4928 -0.5665 0.5255 H 1 noname 0.0629 43 H18 0.0695 0.2672 -1.7128 H 1 noname 0.0629 44 H19 -4.6380 3.9366 5.3675 H 1 noname 0.0243 45 H20 -4.7983 3.7369 3.6061 H 1 noname 0.0243 46 H21 -3.4310 4.6585 4.2765 H 1 noname 0.0243 47 H22 -2.0712 -0.9891 3.5867 H 1 noname 0.0243 48 H23 -3.3693 -0.1440 2.7097 H 1 noname 0.0243 49 H24 -3.2090 0.0556 4.4712 H 1 noname 0.0243 50 H25 -0.1862 -1.4560 -1.9636 H 1 noname 0.0629 51 H26 3.2371 -2.2896 0.2748 H 1 noname 0.0629 52 H27 -0.5363 -3.8156 -2.3070 H 1 noname 0.0622 53 H28 2.8870 -4.6492 -0.0686 H 1 noname 0.0622 54 H29 1.0003 -5.4122 -1.3595 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 9 1 3 2 9 2 4 3 7 1 5 3 10 1 6 3 11 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 26 1 11 5 14 1 12 5 27 1 13 5 28 1 14 6 12 2 15 6 13 1 16 7 8 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 10 19 1 22 10 35 1 23 10 36 1 24 11 18 1 25 11 33 1 26 11 34 1 27 12 16 1 28 12 37 1 29 13 17 2 30 13 38 1 31 14 39 1 32 14 40 1 33 14 41 1 34 15 16 2 35 15 17 1 36 15 20 1 37 16 42 1 38 17 43 1 39 18 47 1 40 18 48 1 41 18 49 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 21 2 46 20 22 1 47 21 23 1 48 21 50 1 49 22 24 2 50 22 51 1 51 23 25 2 52 23 52 1 53 24 25 1 54 24 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1