@MOLECULE 251650 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 -4.3516 -7.2318 -9.5592 S 1 noname 0.0491 2 O1 -4.6314 -7.2466 -11.1243 O.2 1 noname -0.1898 3 O2 -2.7930 -7.4061 -9.2978 O.2 1 noname -0.1898 4 C1 -5.2461 -8.5839 -8.7770 C.3 1 noname 0.1178 5 C2 -4.9049 -5.6657 -8.8656 C.3 1 noname 0.0468 6 C3 -5.2320 -8.4029 -7.3283 C.2 1 noname 0.0570 7 C4 -6.6925 -8.5944 -9.2756 C.3 1 noname -0.0376 8 C5 -4.5747 -9.9122 -9.1316 C.3 1 noname -0.0376 9 N1 -5.7675 -7.3024 -6.7588 N.2 1 noname -0.2334 10 C6 -4.6630 -9.3649 -6.4863 C.2 1 noname 0.0540 11 C7 -5.8503 -7.0884 -5.4086 C.2 1 noname 0.0576 12 O3 -4.1161 -10.4978 -7.0397 O.3 1 noname -0.2541 13 C8 -4.6504 -9.1326 -5.0734 C.2 1 noname 0.0733 14 N2 -5.3125 -8.0306 -4.5862 N.2 1 noname -0.2184 15 C9 -6.3867 -5.8693 -4.8790 C.2 1 noname 0.0096 16 C10 -2.9005 -10.9344 -6.4073 C.3 1 noname 0.0719 17 N3 -3.8068 -9.9289 -4.2802 N.3 1 noname -0.0766 18 C11 -6.5813 -5.5860 -3.4868 C.2 1 noname -0.0044 19 C12 -6.7327 -4.8004 -5.7841 C.2 1 noname 0.0184 20 C13 -2.9915 -10.9942 -4.8550 C.3 1 noname 0.0633 21 C14 -3.5899 -9.6364 -2.8784 C.3 1 noname 0.0286 22 C15 -7.1195 -4.3608 -3.0393 C.2 1 noname -0.0704 23 C16 -6.3507 -6.3212 -2.3163 C.2 1 noname -0.0302 24 C17 -7.2644 -3.5614 -5.3442 C.2 1 noname 0.0134 25 C18 -3.5683 -12.2765 -4.1791 C.3 1 noname 0.0650 26 C19 -3.6001 -10.9126 -2.0011 C.3 1 noname 0.0600 27 N4 -7.2278 -4.3486 -1.7048 N.3 1 noname -0.0755 28 C20 -7.4717 -3.3345 -3.9583 C.2 1 noname 0.0049 29 C21 -6.7645 -5.5283 -1.2436 C.2 1 noname -0.1102 30 C22 -7.5975 -2.5221 -6.3140 C.3 1 noname 0.4162 31 O4 -3.6435 -12.2031 -2.7117 O.3 1 noname -0.3782 32 F1 -6.4707 -2.1691 -7.0107 F 1 noname -0.1661 33 F2 -8.5437 -2.9966 -7.1854 F 1 noname -0.1661 34 F3 -8.0909 -1.4248 -5.6567 F 1 noname -0.1661 35 H1 -4.8847 -5.7230 -7.7773 H 1 noname 0.0426 36 H2 -4.2434 -4.8664 -9.1997 H 1 noname 0.0426 37 H3 -5.9217 -5.4593 -9.1997 H 1 noname 0.0426 38 H4 -7.3709 -8.5993 -8.4224 H 1 noname 0.0253 39 H5 -6.8751 -7.7057 -9.8798 H 1 noname 0.0253 40 H6 -6.8621 -9.4856 -9.8798 H 1 noname 0.0253 41 H7 -4.3078 -10.4402 -8.2161 H 1 noname 0.0253 42 H8 -5.2633 -10.5228 -9.7157 H 1 noname 0.0253 43 H9 -3.6747 -9.7199 -9.7157 H 1 noname 0.0253 44 H10 -2.7613 -11.9547 -6.7645 H 1 noname 0.0589 45 H11 -2.1721 -10.1641 -6.6609 H 1 noname 0.0589 46 H12 -6.5849 -4.9359 -6.8556 H 1 noname 0.0636 47 H13 -1.9369 -10.8669 -4.6104 H 1 noname 0.0520 48 H14 -2.5847 -9.2175 -2.8317 H 1 noname 0.0459 49 H15 -4.4469 -9.0313 -2.5824 H 1 noname 0.0459 50 H16 -5.9280 -7.3238 -2.2522 H 1 noname 0.0643 51 H17 -4.6050 -12.3660 -4.5035 H 1 noname 0.0583 52 H18 -2.8632 -13.0836 -4.3783 H 1 noname 0.0583 53 H19 -2.6451 -10.9286 -1.4758 H 1 noname 0.0580 54 H20 -4.5322 -10.8867 -1.4367 H 1 noname 0.0580 55 H21 -7.5923 -3.5888 -1.1481 H 1 noname 0.1522 56 H22 -7.8924 -2.3922 -3.6074 H 1 noname 0.0648 57 H23 -6.7303 -5.7947 -0.1872 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 2 30 23 29 2 31 24 30 1 32 24 28 1 33 25 31 1 34 26 31 1 35 27 29 1 36 30 32 1 37 30 33 1 38 30 34 1 39 5 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 8 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 23 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 28 56 1 61 29 57 1 @SUBSTRUCTURE 1 noname 1