@MOLECULE 71586791 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5394 -2.1394 0.9507 O.3 1 noname -0.3673 2 N1 -0.3089 -5.7088 0.0600 N.3 1 noname -0.3027 3 N2 0.2452 -9.3322 0.7208 N.3 1 noname -0.3080 4 C1 -0.2671 -4.5334 0.9285 C.3 1 noname 0.0216 5 C2 -0.0100 -6.9055 0.8448 C.3 1 noname 0.0108 6 C3 -0.0537 -8.1355 -0.0640 C.3 1 noname 0.0104 7 C4 -0.5799 -3.2810 0.1072 C.3 1 noname 0.0607 8 C5 -0.8297 -0.9771 0.1885 C.3 1 noname 0.1077 9 C6 0.6828 -5.5637 -1.0043 C.3 1 noname -0.0132 10 C7 0.1607 -0.8322 -0.8745 C.2 1 noname -0.0404 11 C8 -0.7880 0.1966 1.0558 C.2 1 noname -0.0404 12 C9 0.2035 -10.5076 -0.1477 C.3 1 noname -0.0136 13 C10 1.5776 -9.2086 1.3097 C.3 1 noname -0.0136 14 C11 1.4546 -1.3043 -0.6878 C.2 1 noname -0.0477 15 C12 -1.6464 0.2865 2.1453 C.2 1 noname -0.0477 16 C13 -0.1904 -0.2222 -2.0731 C.2 1 noname -0.0477 17 C14 0.1101 1.2242 0.7919 C.2 1 noname -0.0477 18 C15 2.3975 -1.1664 -1.6997 C.2 1 noname -0.0580 19 C16 -1.6067 1.4040 2.9710 C.2 1 noname -0.0580 20 C17 0.7525 -0.0843 -3.0850 C.2 1 noname -0.0580 21 C18 0.1498 2.3417 1.6176 C.2 1 noname -0.0580 22 C19 2.0464 -0.5564 -2.8984 C.2 1 noname -0.0610 23 C20 -0.7086 2.4316 2.7072 C.2 1 noname -0.0610 24 H1 -1.0065 -4.6416 1.7221 H 1 noname 0.0454 25 H2 0.7263 -4.4412 1.3676 H 1 noname 0.0454 26 H3 -0.7494 -7.0136 1.6384 H 1 noname 0.0443 27 H4 0.9834 -6.8133 1.2839 H 1 noname 0.0443 28 H5 -1.5733 -3.3732 -0.3319 H 1 noname 0.0580 29 H6 0.1594 -3.1729 -0.6863 H 1 noname 0.0580 30 H7 -1.0471 -8.2277 -0.5031 H 1 noname 0.0443 31 H8 0.6857 -8.0274 -0.8576 H 1 noname 0.0443 32 H9 -1.8231 -1.0693 -0.2506 H 1 noname 0.0706 33 H10 0.6517 -6.4400 -1.6518 H 1 noname 0.0394 34 H11 0.4600 -4.6715 -1.5895 H 1 noname 0.0394 35 H12 1.6762 -5.4715 -0.5653 H 1 noname 0.0394 36 H13 0.4263 -11.3998 0.4374 H 1 noname 0.0394 37 H14 1.8005 -10.1008 1.8948 H 1 noname 0.0394 38 H15 1.6088 -8.3323 1.9572 H 1 noname 0.0394 39 H16 2.3170 -9.1004 0.5162 H 1 noname 0.0394 40 H17 -0.7899 -10.5998 -0.5868 H 1 noname 0.0394 41 H18 0.9429 -10.3994 -0.9413 H 1 noname 0.0394 42 H19 -2.3054 -0.4675 2.3390 H 1 noname 0.0626 43 H20 1.7123 -1.7520 0.1918 H 1 noname 0.0626 44 H21 0.7400 1.1582 -0.0076 H 1 noname 0.0626 45 H22 -1.1400 0.1242 -2.2101 H 1 noname 0.0626 46 H23 3.3471 -1.5129 -1.5627 H 1 noname 0.0622 47 H24 -2.2366 1.4700 3.7706 H 1 noname 0.0622 48 H25 0.4948 0.3633 -3.9646 H 1 noname 0.0622 49 H26 0.8089 3.0957 1.4240 H 1 noname 0.0622 50 H27 2.7383 -0.4552 -3.6409 H 1 noname 0.0622 51 H28 -0.6794 3.2516 3.3131 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 8 1 3 2 4 1 4 2 5 1 5 2 9 1 6 3 6 1 7 3 12 1 8 3 13 1 9 4 7 1 10 4 24 1 11 4 25 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 30 1 16 6 31 1 17 7 28 1 18 7 29 1 19 8 10 1 20 8 11 1 21 8 32 1 22 9 33 1 23 9 34 1 24 9 35 1 25 10 14 2 26 10 16 1 27 11 15 2 28 11 17 1 29 12 36 1 30 12 40 1 31 12 41 1 32 13 37 1 33 13 38 1 34 13 39 1 35 14 18 1 36 14 43 1 37 15 19 1 38 15 42 1 39 16 20 2 40 16 45 1 41 17 21 2 42 17 44 1 43 18 22 2 44 18 46 1 45 19 23 2 46 19 47 1 47 20 22 1 48 20 48 1 49 21 23 1 50 21 49 1 51 22 50 1 52 23 51 1 @SUBSTRUCTURE 1 noname 1