@MOLECULE 76961269 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.6000 0.0903 0.1026 O.3 1 noname -0.1999 2 O2 1.0560 -0.0079 -2.0807 O.2 1 noname -0.2460 3 N1 -1.6603 -1.0068 -1.7199 N.3 1 noname -0.2877 4 N2 3.3941 3.2300 0.8167 N.3 1 noname -0.3015 5 C1 -2.9712 -1.6404 -1.3059 C.3 1 noname -0.0007 6 C2 -1.1029 -1.5291 -3.0483 C.3 1 noname -0.0007 7 C3 -1.8817 -2.6412 -3.8211 C.3 1 noname -0.0403 8 C4 -3.0062 -3.1861 -1.4361 C.3 1 noname -0.0403 9 C5 -2.6381 -3.6314 -2.8839 C.3 1 noname -0.0509 10 C6 -0.7096 -0.7160 -0.5428 C.3 1 noname 0.1220 11 C7 -1.3945 0.1315 0.5284 C.2 1 noname -0.0431 12 C8 0.7243 -0.1817 -0.8882 C.2 1 noname 0.1517 13 C9 -1.4582 1.5842 0.4532 C.2 1 noname -0.0495 14 C10 -2.1144 -0.5469 1.5773 C.2 1 noname -0.0495 15 C11 2.5768 1.1060 -0.0723 C.3 1 noname 0.0692 16 C12 2.3884 2.1842 0.9967 C.3 1 noname 0.0224 17 C13 -2.2430 2.3275 1.3890 C.2 1 noname -0.0585 18 C14 -2.9210 0.1811 2.5118 C.2 1 noname -0.0585 19 C15 3.2141 4.2603 1.8382 C.3 1 noname -0.0046 20 C16 3.2443 3.8271 -0.5094 C.3 1 noname -0.0046 21 C17 -2.9662 1.6106 2.3860 C.2 1 noname -0.0611 22 C18 3.3708 3.6355 3.2260 C.3 1 noname -0.0524 23 C19 4.2968 4.9214 -0.6978 C.3 1 noname -0.0524 24 H1 -0.9097 -0.6898 -3.7163 H 1 noname 0.0430 25 H2 -0.1121 -1.9075 -2.7971 H 1 noname 0.0430 26 H3 -3.7840 -1.2081 -1.8895 H 1 noname 0.0430 27 H4 -3.1814 -1.3887 -0.2664 H 1 noname 0.0430 28 H5 -4.0033 -3.5492 -1.1867 H 1 noname 0.0279 29 H6 -2.2404 -3.5843 -0.7705 H 1 noname 0.0279 30 H7 -2.5901 -2.1781 -4.5080 H 1 noname 0.0279 31 H8 -1.1976 -3.1917 -4.4669 H 1 noname 0.0279 32 H9 -3.5311 -3.9994 -3.3890 H 1 noname 0.0267 33 H10 -1.9919 -4.4978 -2.7425 H 1 noname 0.0267 34 H11 -0.4278 -1.6902 -0.1291 H 1 noname 0.0628 35 H12 -0.9383 2.0759 -0.2737 H 1 noname 0.0626 36 H13 -2.0485 -1.5617 1.6555 H 1 noname 0.0626 37 H14 2.4651 1.5512 -1.0610 H 1 noname 0.0586 38 H15 3.5725 0.6724 0.0206 H 1 noname 0.0586 39 H16 1.3927 2.6179 0.9039 H 1 noname 0.0454 40 H17 2.5001 1.7391 1.9854 H 1 noname 0.0454 41 H18 2.2184 4.6940 1.7453 H 1 noname 0.0427 42 H19 3.9639 5.0400 1.7040 H 1 noname 0.0427 43 H20 2.2486 4.2607 -0.6023 H 1 noname 0.0427 44 H21 3.3785 3.0589 -1.2710 H 1 noname 0.0427 45 H22 -2.2843 3.3457 1.3441 H 1 noname 0.0622 46 H23 -3.4456 -0.3004 3.2421 H 1 noname 0.0622 47 H24 -3.5431 2.1380 3.0413 H 1 noname 0.0622 48 H25 3.2366 4.4036 3.9876 H 1 noname 0.0243 49 H26 2.6210 2.8558 3.3602 H 1 noname 0.0243 50 H27 4.3665 3.2018 3.3188 H 1 noname 0.0243 51 H28 4.1851 5.3666 -1.6865 H 1 noname 0.0243 52 H29 4.1626 5.6896 0.0638 H 1 noname 0.0243 53 H30 5.2925 4.4878 -0.6049 H 1 noname 0.0243 @BOND 1 1 12 1 2 1 15 1 3 2 12 2 4 3 5 1 5 3 6 1 6 3 10 1 7 4 16 1 8 4 19 1 9 4 20 1 10 5 8 1 11 5 26 1 12 5 27 1 13 6 7 1 14 6 24 1 15 6 25 1 16 7 9 1 17 7 30 1 18 7 31 1 19 8 9 1 20 8 28 1 21 8 29 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 12 1 26 10 34 1 27 11 13 2 28 11 14 1 29 13 17 1 30 13 35 1 31 14 18 2 32 14 36 1 33 15 16 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 17 21 2 39 17 45 1 40 18 21 1 41 18 46 1 42 19 22 1 43 19 41 1 44 19 42 1 45 20 23 1 46 20 43 1 47 20 44 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 23 53 1 @SUBSTRUCTURE 1 noname 1