@MOLECULE 71586912 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 0.3334 2.0077 -0.3584 S.3 1 noname -0.0979 2 O1 6.2309 -5.4544 8.9811 O.3 1 noname -0.3524 3 O2 5.3155 -6.4001 6.9134 O.3 1 noname -0.3524 4 N1 4.2800 -2.4540 5.8226 N.3 1 noname -0.3005 5 N2 1.8436 -1.6014 4.4647 N.3 1 noname -0.3006 6 N3 0.2327 -1.0531 0.1244 N.3 1 noname -0.0084 7 C1 2.9722 -2.4619 6.5711 C.3 1 noname 0.0111 8 C2 4.3588 -2.0879 4.3767 C.3 1 noname 0.0111 9 C3 1.6984 -2.4120 5.6987 C.3 1 noname 0.0111 10 C4 3.2006 -1.1531 3.9610 C.3 1 noname 0.0111 11 C5 5.0024 -3.7278 5.9153 C.3 1 noname 0.0031 12 C6 1.1115 -2.3943 3.4678 C.3 1 noname -0.0004 13 C7 5.4392 -3.9766 7.3571 C.3 1 noname 0.0112 14 C8 0.4805 -1.4634 2.4533 C.3 1 noname -0.0267 15 C9 6.0741 -5.3338 7.5430 C.3 1 noname 0.1585 16 C10 0.3737 -2.1406 1.0824 C.3 1 noname 0.0094 17 C11 5.5599 -7.6551 7.5796 C.3 1 noname 0.0520 18 C12 5.1725 -6.2236 9.6100 C.3 1 noname 0.0520 19 C13 5.0396 -7.6596 9.0407 C.3 1 noname -0.0057 20 C14 1.4456 -0.5507 -0.4190 C.2 1 noname -0.0055 21 C15 -1.0259 -0.3836 0.1006 C.2 1 noname -0.0055 22 C16 1.6480 0.8664 -0.5371 C.2 1 noname -0.0261 23 C17 -1.0842 1.0445 0.0123 C.2 1 noname -0.0261 24 C18 -2.2827 -1.0785 0.3523 C.2 1 noname -0.0516 25 C19 2.5932 -1.4008 -0.7094 C.2 1 noname -0.0516 26 C20 2.9270 1.4559 -0.7644 C.2 1 noname -0.0369 27 C21 -2.2686 1.7958 0.2642 C.2 1 noname -0.0369 28 C22 3.8661 -0.8302 -0.9479 C.2 1 noname -0.0585 29 C23 -3.4654 -0.3496 0.6043 C.2 1 noname -0.0585 30 C24 4.0327 0.5861 -0.9472 C.2 1 noname -0.0769 31 C25 -3.4522 1.0775 0.5772 C.2 1 noname -0.0769 32 H1 2.9321 -3.3343 7.2232 H 1 noname 0.0443 33 H2 2.9467 -1.5229 7.1242 H 1 noname 0.0443 34 H3 4.3304 -2.9933 3.7705 H 1 noname 0.0443 35 H4 5.3347 -1.6638 4.1402 H 1 noname 0.0443 36 H5 0.8677 -2.0274 6.2904 H 1 noname 0.0443 37 H6 1.4779 -3.4279 5.3711 H 1 noname 0.0443 38 H7 3.1749 -1.0675 2.8747 H 1 noname 0.0443 39 H8 3.4169 -0.2094 4.4617 H 1 noname 0.0443 40 H9 4.3522 -4.5389 5.5875 H 1 noname 0.0432 41 H10 5.8790 -3.7281 5.2675 H 1 noname 0.0432 42 H11 0.3322 -2.9724 3.9645 H 1 noname 0.0431 43 H12 1.7720 -3.0958 2.9582 H 1 noname 0.0431 44 H13 4.5778 -3.8848 8.0186 H 1 noname 0.0331 45 H14 6.1178 -3.2016 7.7135 H 1 noname 0.0331 46 H15 -0.5136 -1.1745 2.7943 H 1 noname 0.0293 47 H16 1.0866 -0.5666 2.3247 H 1 noname 0.0293 48 H17 7.0645 -5.3094 7.0883 H 1 noname 0.0922 49 H18 -0.5180 -2.7669 1.0550 H 1 noname 0.0439 50 H19 1.3177 -2.6558 0.9046 H 1 noname 0.0439 51 H20 4.2243 -5.6982 9.4955 H 1 noname 0.0568 52 H21 5.3507 -6.2893 10.6833 H 1 noname 0.0568 53 H22 5.0836 -8.4614 7.0218 H 1 noname 0.0568 54 H23 6.6417 -7.7783 7.6307 H 1 noname 0.0568 55 H24 3.9918 -7.9596 9.0524 H 1 noname 0.0313 56 H25 5.6360 -8.3736 9.6088 H 1 noname 0.0313 57 H26 2.4781 -2.4138 -0.7411 H 1 noname 0.0639 58 H27 -2.3077 -2.0981 0.3464 H 1 noname 0.0639 59 H28 3.0427 2.4689 -0.7946 H 1 noname 0.0635 60 H29 -2.2660 2.8148 0.2209 H 1 noname 0.0635 61 H30 4.6688 -1.4352 -1.1212 H 1 noname 0.0623 62 H31 -4.3336 -0.8453 0.8067 H 1 noname 0.0623 63 H32 4.9637 0.9808 -1.0806 H 1 noname 0.0623 64 H33 -4.3086 1.5904 0.7866 H 1 noname 0.0623 @BOND 1 1 22 1 2 1 23 1 3 2 15 1 4 2 18 1 5 3 15 1 6 3 17 1 7 4 7 1 8 4 8 1 9 4 11 1 10 5 9 1 11 5 10 1 12 5 12 1 13 6 16 1 14 6 20 1 15 6 21 1 16 7 9 1 17 7 32 1 18 7 33 1 19 8 10 1 20 8 34 1 21 8 35 1 22 9 36 1 23 9 37 1 24 10 38 1 25 10 39 1 26 11 13 1 27 11 40 1 28 11 41 1 29 12 14 1 30 12 42 1 31 12 43 1 32 13 15 1 33 13 44 1 34 13 45 1 35 14 16 1 36 14 46 1 37 14 47 1 38 15 48 1 39 16 49 1 40 16 50 1 41 17 19 1 42 17 53 1 43 17 54 1 44 18 19 1 45 18 51 1 46 18 52 1 47 19 55 1 48 19 56 1 49 20 22 1 50 20 25 2 51 21 23 1 52 21 24 2 53 22 26 2 54 23 27 2 55 24 29 1 56 24 58 1 57 25 28 1 58 25 57 1 59 26 30 1 60 26 59 1 61 27 31 1 62 27 60 1 63 28 30 2 64 28 61 1 65 29 31 2 66 29 62 1 67 30 63 1 68 31 64 1 @SUBSTRUCTURE 1 noname 1