@MOLECULE 70969900 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.6197 3.6202 -1.5219 O.2 1 noname -0.2821 2 O2 3.5504 5.9078 2.5570 O.2 1 noname -0.2923 3 N1 1.7330 -0.0394 -0.2317 N.3 1 noname 0.0105 4 N2 1.4590 1.0465 -0.9123 N.2 1 noname -0.2529 5 N3 2.1446 4.6712 -0.3615 N.3 1 noname -0.0580 6 N4 1.8358 6.7156 1.3567 N.3 1 noname -0.0851 7 C1 -0.1906 -1.4577 -0.7484 C.3 1 noname -0.0236 8 C2 -0.5896 -2.8459 -1.3503 C.3 1 noname -0.0489 9 C3 -0.8482 -1.0799 0.6323 C.3 1 noname -0.0489 10 C4 -1.9331 -3.4283 -0.8131 C.3 1 noname -0.0530 11 C5 -1.2385 -2.2945 1.5160 C.3 1 noname -0.0530 12 C6 -2.0989 -3.3437 0.7426 C.3 1 noname -0.0533 13 C7 1.3555 -1.3515 -0.6748 C.3 1 noname -0.0195 14 C8 2.2680 0.3064 0.9634 C.2 1 noname -0.0429 15 C9 2.2618 1.6979 1.0150 C.2 1 noname 0.0230 16 C10 1.7672 2.1608 -0.2149 C.2 1 noname 0.0703 17 C11 2.7106 -0.4433 2.0826 C.2 1 noname -0.0322 18 C12 3.2933 5.0340 0.3915 C.3 1 noname 0.0901 19 C13 4.2855 5.7673 -0.5133 C.3 1 noname -0.0227 20 C14 1.5323 3.4888 -0.6742 C.2 1 noname 0.0537 21 C15 2.6650 2.3761 2.1963 C.2 1 noname -0.0222 22 C16 3.2182 0.2422 3.2295 C.2 1 noname -0.0488 23 C17 3.2334 1.6474 3.2556 C.2 1 noname -0.0508 24 C18 4.6998 4.8495 -1.6652 C.3 1 noname -0.0608 25 C19 5.5227 6.1580 0.2977 C.3 1 noname -0.0608 26 C20 2.8980 5.9097 1.4908 C.2 1 noname 0.0414 27 H1 -0.5287 -0.6606 -1.4105 H 1 noname 0.0319 28 H2 -0.6345 -2.7715 -2.4368 H 1 noname 0.0270 29 H3 0.1862 -3.5431 -1.0338 H 1 noname 0.0270 30 H4 -1.7276 -0.4597 0.4583 H 1 noname 0.0270 31 H5 -0.1733 -0.4295 1.1887 H 1 noname 0.0270 32 H6 -2.7681 -2.9202 -1.2955 H 1 noname 0.0267 33 H7 -2.0335 -4.4653 -1.1333 H 1 noname 0.0267 34 H8 -1.7892 -1.9461 2.3898 H 1 noname 0.0267 35 H9 -0.3093 -2.7930 1.7923 H 1 noname 0.0267 36 H10 -3.1513 -3.2030 0.9888 H 1 noname 0.0266 37 H11 -1.8072 -4.3068 1.1615 H 1 noname 0.0266 38 H12 1.7379 -2.0951 0.0244 H 1 noname 0.0493 39 H13 1.7131 -1.5426 -1.6866 H 1 noname 0.0493 40 H14 2.6405 -1.4695 2.0926 H 1 noname 0.0643 41 H15 3.7629 4.1361 0.7931 H 1 noname 0.0569 42 H16 3.8159 6.6652 -0.9149 H 1 noname 0.0318 43 H17 2.5299 3.3773 2.3124 H 1 noname 0.0630 44 H18 1.6896 5.4391 -0.7414 H 1 noname 0.1322 45 H19 3.5420 -0.2827 4.0507 H 1 noname 0.0623 46 H20 3.6361 2.1350 4.0596 H 1 noname 0.0622 47 H21 5.4067 5.3720 -2.3098 H 1 noname 0.0234 48 H22 3.8184 4.5712 -2.2430 H 1 noname 0.0234 49 H23 5.1694 3.9516 -1.2636 H 1 noname 0.0234 50 H24 6.2296 6.6804 -0.3468 H 1 noname 0.0234 51 H25 5.2276 6.8118 1.1184 H 1 noname 0.0234 52 H26 5.9923 5.2600 0.6994 H 1 noname 0.0234 53 H27 1.3295 6.7171 0.5293 H 1 noname 0.1271 54 H28 1.5732 7.2974 2.0870 H 1 noname 0.1271 @BOND 1 1 20 2 2 2 26 2 3 3 4 1 4 3 13 1 5 3 14 1 6 4 16 2 7 5 18 1 8 5 20 1 9 5 44 1 10 6 26 1 11 6 53 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 13 1 16 7 27 1 17 8 10 1 18 8 28 1 19 8 29 1 20 9 11 1 21 9 30 1 22 9 31 1 23 10 12 1 24 10 32 1 25 10 33 1 26 11 12 1 27 11 34 1 28 11 35 1 29 12 36 1 30 12 37 1 31 13 38 1 32 13 39 1 33 14 15 1 34 14 17 2 35 15 16 1 36 15 21 2 37 16 20 1 38 17 22 1 39 17 40 1 40 18 19 1 41 18 26 1 42 18 41 1 43 19 24 1 44 19 25 1 45 19 42 1 46 21 23 1 47 21 43 1 48 22 23 2 49 22 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 25 52 1 @SUBSTRUCTURE 1 noname 1