@MOLECULE 91936870 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.5061 -2.1097 -0.0728 O.2 1 noname -0.2939 2 N1 3.7182 -1.2138 -0.1567 N.3 1 noname -0.0740 3 N2 1.5549 2.5092 -0.1214 N.3 1 noname -0.0345 4 C1 4.2357 -2.5762 -0.2727 C.3 1 noname 0.0143 5 C2 5.7044 -2.3370 -0.6924 C.3 1 noname -0.0373 6 C3 4.0253 -3.4638 1.0091 C.3 1 noname -0.0373 7 C4 5.2539 -4.2014 1.6166 C.3 1 noname -0.0518 8 C5 6.7432 -2.2419 0.4509 C.3 1 noname -0.0518 9 C6 6.5902 -3.3946 1.5077 C.3 1 noname -0.0532 10 C7 2.2581 -1.1112 -0.0687 C.2 1 noname 0.0214 11 C8 1.7531 0.2717 0.0252 C.2 1 noname 0.0069 12 C9 0.4713 0.6053 0.4218 C.2 1 noname -0.0116 13 C10 0.3771 2.0132 0.2913 C.2 1 noname -0.0729 14 C11 1.8478 3.8707 -0.3417 C.3 1 noname -0.0538 15 C12 2.4137 1.4732 -0.2894 C.2 1 noname -0.0605 16 C13 2.3795 4.4936 0.9507 C.3 1 noname -0.0370 17 C14 2.6973 5.9710 0.7116 C.3 1 noname -0.0520 18 C15 -0.6279 -0.1846 0.8696 C.2 1 noname -0.0336 19 C16 -0.8344 2.7123 0.5684 C.2 1 noname -0.0415 20 C17 3.2290 6.5939 2.0039 C.3 1 noname -0.0561 21 C18 -1.8420 0.4994 1.1537 C.2 1 noname -0.0531 22 C19 -1.9440 1.9252 0.9976 C.2 1 noname -0.0508 23 C20 3.5469 8.0713 1.7649 C.3 1 noname -0.0654 24 H1 3.6907 -3.0686 -1.0780 H 1 noname 0.0469 25 H2 5.7639 -1.4427 -1.3127 H 1 noname 0.0282 26 H3 5.9868 -3.2215 -1.2633 H 1 noname 0.0282 27 H4 3.2246 -4.1807 0.8272 H 1 noname 0.0282 28 H5 3.7247 -2.7564 1.7820 H 1 noname 0.0282 29 H6 5.0558 -4.4368 2.6622 H 1 noname 0.0267 30 H7 6.6478 -1.2771 0.9492 H 1 noname 0.0267 31 H8 5.3928 -5.1044 1.0221 H 1 noname 0.0267 32 H9 7.7530 -2.2415 0.0405 H 1 noname 0.0267 33 H10 6.8721 -3.0239 2.4932 H 1 noname 0.0266 34 H11 7.3319 -4.1519 1.2537 H 1 noname 0.0266 35 H12 4.2974 -0.4359 -0.1393 H 1 noname 0.1316 36 H13 0.9416 4.3920 -0.6503 H 1 noname 0.0472 37 H14 2.6016 3.9582 -1.1241 H 1 noname 0.0472 38 H15 3.3836 1.5525 -0.5950 H 1 noname 0.0799 39 H16 1.6257 4.4061 1.7331 H 1 noname 0.0283 40 H17 3.2857 3.9724 1.2592 H 1 noname 0.0283 41 H18 1.7912 6.4923 0.4030 H 1 noname 0.0267 42 H19 3.4511 6.0585 -0.0709 H 1 noname 0.0267 43 H20 -0.5471 -1.1952 0.9813 H 1 noname 0.0629 44 H21 -0.9042 3.7246 0.4650 H 1 noname 0.0642 45 H22 2.4752 6.5064 2.7864 H 1 noname 0.0264 46 H23 4.1352 6.0727 2.3125 H 1 noname 0.0264 47 H24 -2.6533 -0.0299 1.4733 H 1 noname 0.0622 48 H25 -2.8319 2.3852 1.1988 H 1 noname 0.0623 49 H26 3.9257 8.5151 2.6856 H 1 noname 0.0230 50 H27 2.6407 8.5926 1.4563 H 1 noname 0.0230 51 H28 4.3007 8.1588 0.9824 H 1 noname 0.0230 @BOND 1 1 10 2 2 2 4 1 3 2 10 1 4 2 35 1 5 3 13 1 6 3 14 1 7 3 15 1 8 4 5 1 9 4 6 1 10 4 24 1 11 5 8 1 12 5 25 1 13 5 26 1 14 6 7 1 15 6 27 1 16 6 28 1 17 7 9 1 18 7 29 1 19 7 31 1 20 8 9 1 21 8 30 1 22 8 32 1 23 9 33 1 24 9 34 1 25 10 11 1 26 11 12 1 27 11 15 2 28 12 13 1 29 12 18 2 30 13 19 2 31 14 16 1 32 14 36 1 33 14 37 1 34 15 38 1 35 16 17 1 36 16 39 1 37 16 40 1 38 17 20 1 39 17 41 1 40 17 42 1 41 18 21 1 42 18 43 1 43 19 22 1 44 19 44 1 45 20 23 1 46 20 45 1 47 20 46 1 48 21 22 2 49 21 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1