@MOLECULE DB06853 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 -5.2532 -1.5794 5.5135 O.2 1 noname -0.2904 2 C1 -5.1022 -0.5341 6.1821 C.2 1 noname 0.0474 3 N1 -3.9992 -0.2831 7.1164 N.3 1 noname -0.0715 4 C2 -6.0484 0.6849 6.1477 C.3 1 noname 0.0907 5 C3 -2.8891 -1.1908 6.8052 C.3 1 noname 0.0278 6 N2 -7.1102 0.7396 5.1450 N.3 1 noname -0.0572 7 C4 -6.9622 0.7490 7.3855 C.3 1 noname -0.0274 8 C5 -1.9991 -1.2538 7.9658 C.2 1 noname -0.0443 9 C6 -6.8006 0.7063 3.7225 C.2 1 noname 0.0523 10 C7 -7.6935 2.0257 5.5020 C.3 1 noname 0.0067 11 C8 -8.0786 1.7072 6.9431 C.3 1 noname -0.0379 12 C9 -0.9962 -0.2460 8.1727 C.2 1 noname -0.0439 13 C10 -2.1940 -2.3337 8.8910 C.2 1 noname -0.0439 14 O2 -5.8453 1.2702 3.1464 O.2 1 noname -0.2896 15 C11 -7.8911 -0.1661 3.0731 C.3 1 noname 0.0704 16 C12 -0.1766 -0.3144 9.3425 C.2 1 noname -0.0343 17 C13 -1.3770 -2.4018 10.0612 C.2 1 noname -0.0343 18 N3 -7.5448 -0.0447 1.6521 N.3 1 noname -0.3060 19 C14 -0.3848 -1.3902 10.2675 C.2 1 noname -0.0251 20 C15 -8.2989 -1.0327 0.8738 C.3 1 noname 0.0073 21 C16 0.3898 -1.4521 11.3836 C.2 1 noname -0.0768 22 C17 -7.3144 -2.0561 0.2319 C.3 1 noname -0.0377 23 C18 -9.1248 -0.1675 -0.0878 C.3 1 noname -0.0377 24 N4 0.2252 -2.3982 12.2223 N.2 1 noname -0.2746 25 N5 1.3051 -0.5395 11.5971 N.3 1 noname -0.1374 26 C19 -7.9624 -3.2460 -0.5192 C.3 1 noname -0.0518 27 C20 -10.1213 -0.8032 -1.0867 C.3 1 noname -0.0518 28 C21 -8.5950 -2.7973 -1.8341 C.3 1 noname -0.0532 29 C22 -9.9885 -2.2371 -1.5853 C.3 1 noname -0.0532 30 H1 -4.0035 0.4048 7.8559 H 1 noname 0.1314 31 H2 -5.3153 1.4684 5.9559 H 1 noname 0.0568 32 H3 -3.3165 -2.1855 6.6785 H 1 noname 0.0483 33 H4 -2.3216 -0.7341 5.9944 H 1 noname 0.0483 34 H5 -7.4018 -0.2372 7.5346 H 1 noname 0.0288 35 H6 -6.4070 1.2259 8.1933 H 1 noname 0.0288 36 H7 -6.9038 2.7770 5.4911 H 1 noname 0.0436 37 H8 -8.5940 2.1730 4.9058 H 1 noname 0.0436 38 H9 -9.0182 1.1549 6.9284 H 1 noname 0.0280 39 H10 -7.9944 2.6239 7.5268 H 1 noname 0.0280 40 H11 -0.8590 0.5598 7.4516 H 1 noname 0.0626 41 H12 -2.9537 -3.0934 8.7072 H 1 noname 0.0626 42 H13 -7.7398 -1.2051 3.3656 H 1 noname 0.0525 43 H14 -8.8624 0.3059 3.2211 H 1 noname 0.0525 44 H15 0.5908 0.4377 9.5254 H 1 noname 0.0630 45 H16 -1.5080 -3.2090 10.7819 H 1 noname 0.0630 46 H17 -6.8870 0.6185 1.2679 H 1 noname 0.1229 47 H18 -8.9692 -1.6422 1.4799 H 1 noname 0.0464 48 H19 -6.7714 -1.4978 -0.5307 H 1 noname 0.0282 49 H20 -6.7755 -2.5039 1.0668 H 1 noname 0.0282 50 H21 -9.7495 0.4359 0.5708 H 1 noname 0.0282 51 H22 -8.3769 0.3118 -0.7196 H 1 noname 0.0282 52 H23 0.2891 -2.0310 13.1610 H 1 noname 0.1888 53 H24 2.2755 -0.8071 11.6794 H 1 noname 0.1257 54 H25 1.0404 0.4317 11.6794 H 1 noname 0.1257 55 H26 -7.1519 -3.9229 -0.7893 H 1 noname 0.0267 56 H27 -8.7826 -3.5997 0.1055 H 1 noname 0.0267 57 H28 -11.0709 -0.8071 -0.5515 H 1 noname 0.0267 58 H29 -10.0088 -0.2076 -1.9927 H 1 noname 0.0267 59 H30 -7.9897 -1.9705 -2.2058 H 1 noname 0.0266 60 H31 -8.7243 -3.6938 -2.4404 H 1 noname 0.0266 61 H32 -10.3947 -2.8503 -0.7810 H 1 noname 0.0266 62 H33 -10.4665 -2.2366 -2.5649 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 1 29 26 28 1 30 27 29 1 31 28 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 7 34 1 37 7 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 13 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 20 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 29 61 1 64 29 62 1 @SUBSTRUCTURE 1 noname 1