@MOLECULE 69445599 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1413 -6.3039 4.7046 O.2 1 noname -0.2919 2 N1 1.1994 -2.7744 1.2313 N.3 1 noname -0.3008 3 N2 -1.1014 -4.5126 3.5778 N.3 1 noname -0.0687 4 N3 0.0696 3.1126 0.5795 N.3 1 noname -0.0862 5 N4 -1.2200 -6.7060 2.4180 N.3 1 noname -0.0632 6 C1 -0.4431 -1.1508 2.2504 C.3 1 noname 0.0020 7 C2 0.3783 -1.5392 0.9380 C.3 1 noname 0.0204 8 C3 -1.4278 -2.2729 2.6524 C.3 1 noname -0.0276 9 C4 -0.9014 -3.7055 2.4215 C.3 1 noname 0.0287 10 C5 1.2991 -0.3752 0.3975 C.3 1 noname 0.0255 11 C6 0.5507 -3.8925 1.9337 C.3 1 noname 0.0142 12 C7 -1.0718 0.1943 2.2313 C.2 1 noname -0.0309 13 C8 -0.4310 1.1436 1.4320 C.2 1 noname -0.0278 14 C9 0.6538 0.9403 0.5834 C.2 1 noname -0.0335 15 C10 -0.7814 2.4870 1.4215 C.2 1 noname -0.0882 16 C11 1.9385 -3.4746 0.1711 C.3 1 noname -0.0129 17 C12 -2.1574 0.6537 3.0328 C.2 1 noname -0.0477 18 C13 0.9379 2.2052 0.0666 C.2 1 noname -0.1249 19 C14 -1.8345 2.9486 2.2349 C.2 1 noname -0.0435 20 C15 -2.5340 2.0087 3.0411 C.2 1 noname -0.0492 21 C16 -1.1669 -5.8727 3.5331 C.2 1 noname -0.0352 22 C17 -0.7916 -8.0415 2.5570 C.3 1 noname 0.0042 23 C18 -1.8705 -6.4736 1.1600 C.3 1 noname 0.0042 24 C19 -1.0687 -6.1504 -0.1221 C.3 1 noname -0.0519 25 C20 0.7045 -8.1318 2.2498 C.3 1 noname -0.0519 26 H1 0.2811 -1.0901 3.0706 H 1 noname 0.0369 27 H2 -0.3032 -1.7327 0.0926 H 1 noname 0.0476 28 H3 -2.3678 -2.1406 2.1167 H 1 noname 0.0290 29 H4 -1.6280 -2.1315 3.7145 H 1 noname 0.0290 30 H5 -1.5415 -3.9886 1.5903 H 1 noname 0.0483 31 H6 1.5016 -0.5341 -0.6617 H 1 noname 0.0333 32 H7 2.2614 -0.3391 0.9082 H 1 noname 0.0333 33 H8 0.6156 -4.7924 1.3221 H 1 noname 0.0446 34 H9 1.1930 -4.0943 2.7909 H 1 noname 0.0446 35 H10 2.4592 -4.3324 0.5969 H 1 noname 0.0394 36 H11 1.2408 -3.8160 -0.5935 H 1 noname 0.0394 37 H12 2.6636 -2.7948 -0.2762 H 1 noname 0.0394 38 H13 -1.1080 -4.0830 4.4651 H 1 noname 0.1327 39 H14 -2.6742 0.0096 3.6296 H 1 noname 0.0625 40 H15 1.6905 2.4152 -0.5909 H 1 noname 0.0792 41 H16 0.0687 4.0660 0.3841 H 1 noname 0.1522 42 H17 -2.0942 3.9475 2.2748 H 1 noname 0.0642 43 H18 -3.3135 2.3119 3.6478 H 1 noname 0.0623 44 H19 -2.6605 -5.7340 1.2906 H 1 noname 0.0433 45 H20 -2.3189 -7.4331 0.9025 H 1 noname 0.0433 46 H21 -1.3440 -8.6744 1.8624 H 1 noname 0.0433 47 H22 -0.9739 -8.3772 3.5779 H 1 noname 0.0433 48 H23 1.0358 -9.1647 2.3573 H 1 noname 0.0243 49 H24 0.8867 -7.7962 1.2289 H 1 noname 0.0243 50 H25 1.2568 -7.4989 2.9444 H 1 noname 0.0243 51 H26 -1.7570 -6.0115 -0.9558 H 1 noname 0.0243 52 H27 -0.4931 -5.2373 0.0298 H 1 noname 0.0243 53 H28 -0.3907 -6.9745 -0.3441 H 1 noname 0.0243 @BOND 1 1 21 2 2 2 7 1 3 2 11 1 4 2 16 1 5 9 3 1 6 3 21 1 7 3 38 1 8 4 15 1 9 4 18 1 10 4 41 1 11 5 21 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 8 1 16 6 12 1 17 6 26 1 18 7 10 1 19 7 27 1 20 8 9 1 21 8 28 1 22 8 29 1 23 9 11 1 24 9 30 1 25 10 14 1 26 10 31 1 27 10 32 1 28 11 33 1 29 11 34 1 30 12 13 2 31 12 17 1 32 13 14 1 33 13 15 1 34 14 18 2 35 15 19 2 36 16 35 1 37 16 36 1 38 16 37 1 39 17 20 2 40 17 39 1 41 18 40 1 42 19 20 1 43 19 42 1 44 20 43 1 45 22 25 1 46 22 46 1 47 22 47 1 48 23 24 1 49 23 44 1 50 23 45 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 48 1 55 25 49 1 56 25 50 1 @SUBSTRUCTURE 1 noname 1