@MOLECULE 76959613 40 41 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 -0.3070 3 C1 -0.8297 -0.9771 0.1885 C.3 1 noname 0.1077 4 C2 0.1607 -0.8322 -0.8745 C.2 1 noname -0.0404 5 C3 -0.7880 0.1966 1.0558 C.2 1 noname -0.0404 6 C4 -0.5799 -3.2810 0.1072 C.3 1 noname 0.0607 7 C5 -0.2671 -4.5334 0.9285 C.3 1 noname 0.0212 8 C6 1.4546 -1.3043 -0.6878 C.2 1 noname -0.0477 9 C7 -1.6464 0.2865 2.1453 C.2 1 noname -0.0477 10 C8 -0.1904 -0.2222 -2.0731 C.2 1 noname -0.0477 11 C9 0.1101 1.2242 0.7919 C.2 1 noname -0.0477 12 C10 -0.0100 -6.9055 0.8448 C.3 1 noname -0.0135 13 C11 0.6828 -5.5637 -1.0043 C.3 1 noname -0.0135 14 C12 -1.6067 1.4040 2.9710 C.2 1 noname -0.0580 15 C13 2.3975 -1.1664 -1.6997 C.2 1 noname -0.0580 16 C14 0.1498 2.3417 1.6176 C.2 1 noname -0.0580 17 C15 0.7525 -0.0843 -3.0850 C.2 1 noname -0.0580 18 C16 -0.7086 2.4316 2.7072 C.2 1 noname -0.0610 19 C17 2.0464 -0.5564 -2.8984 C.2 1 noname -0.0610 20 H1 -1.8231 -1.0693 -0.2506 H 1 noname 0.0706 21 H2 -1.5733 -3.3732 -0.3319 H 1 noname 0.0580 22 H3 0.1594 -3.1729 -0.6863 H 1 noname 0.0580 23 H4 -1.0065 -4.6416 1.7221 H 1 noname 0.0454 24 H5 0.7263 -4.4412 1.3676 H 1 noname 0.0454 25 H6 1.7123 -1.7520 0.1918 H 1 noname 0.0626 26 H7 -2.3054 -0.4675 2.3390 H 1 noname 0.0626 27 H8 -1.1400 0.1242 -2.2101 H 1 noname 0.0626 28 H9 0.7400 1.1582 -0.0076 H 1 noname 0.0626 29 H10 -0.0411 -7.7818 0.1973 H 1 noname 0.0394 30 H11 -0.7494 -7.0136 1.6384 H 1 noname 0.0394 31 H12 0.9834 -6.8133 1.2839 H 1 noname 0.0394 32 H13 0.6517 -6.4400 -1.6518 H 1 noname 0.0394 33 H14 0.4600 -4.6715 -1.5895 H 1 noname 0.0394 34 H15 1.6762 -5.4715 -0.5653 H 1 noname 0.0394 35 H16 -2.2366 1.4700 3.7706 H 1 noname 0.0622 36 H17 3.3471 -1.5129 -1.5627 H 1 noname 0.0622 37 H18 0.8089 3.0957 1.4240 H 1 noname 0.0622 38 H19 0.4948 0.3633 -3.9646 H 1 noname 0.0622 39 H20 -0.6794 3.2516 3.3131 H 1 noname 0.0622 40 H21 2.7383 -0.4552 -3.6409 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 6 1 3 2 7 1 4 2 12 1 5 2 13 1 6 3 4 1 7 3 5 1 8 3 20 1 9 4 8 2 10 4 10 1 11 5 9 2 12 5 11 1 13 6 7 1 14 6 21 1 15 6 22 1 16 7 23 1 17 7 24 1 18 8 15 1 19 8 25 1 20 9 14 1 21 9 26 1 22 10 17 2 23 10 27 1 24 11 16 2 25 11 28 1 26 12 29 1 27 12 30 1 28 12 31 1 29 13 32 1 30 13 33 1 31 13 34 1 32 14 18 2 33 14 35 1 34 15 19 2 35 15 36 1 36 16 18 1 37 16 37 1 38 17 19 1 39 17 38 1 40 18 39 1 41 19 40 1 @SUBSTRUCTURE 1 noname 1