@MOLECULE 251630 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8595 -5.2829 -1.2551 S 1 noname 0.0494 2 O1 -8.4438 -4.3385 -0.1123 O.2 1 noname -0.1896 3 O2 -7.9751 -6.8014 -0.7983 O.2 1 noname -0.1896 4 C1 -6.0858 -4.8275 -1.4264 C.3 1 noname 0.1234 5 C2 -8.7346 -5.0175 -2.8055 C.3 1 noname 0.0469 6 C3 -5.2837 -4.0919 -0.3678 C.2 1 noname 0.0572 7 C4 -5.2926 -6.0771 -1.8373 C.3 1 noname -0.0252 8 C5 -5.9653 -4.3173 -2.8684 C.3 1 noname -0.0252 9 N1 -4.2682 -3.2336 -0.7085 N.2 1 noname -0.2337 10 C6 -5.4383 -4.3422 1.0138 C.2 1 noname 0.0536 11 C7 -5.1474 -5.5496 -3.2683 C.3 1 noname -0.0490 12 C8 -3.4430 -2.5762 0.1615 C.2 1 noname 0.0576 13 O3 -6.3899 -5.2642 1.3850 O.3 1 noname -0.2541 14 C9 -4.6614 -3.6124 1.9680 C.2 1 noname 0.0733 15 N2 -3.7128 -2.7627 1.4868 N.2 1 noname -0.2189 16 C10 -2.2919 -1.8102 -0.2709 C.2 1 noname -0.0001 17 C11 -6.4015 -5.7724 2.7225 C.3 1 noname 0.0719 18 N3 -4.8620 -3.8487 3.3300 N.3 1 noname -0.0766 19 C12 -1.5333 -0.9272 0.5732 C.2 1 noname -0.0066 20 C13 -1.7968 -1.9433 -1.6166 C.2 1 noname -0.0156 21 C14 -5.8876 -4.7755 3.7827 C.3 1 noname 0.0633 22 C15 -4.1118 -3.2139 4.4012 C.3 1 noname 0.0286 23 C16 -0.3936 -0.2290 0.1116 C.2 1 noname -0.0793 24 C17 -1.6842 -0.5420 1.9109 C.2 1 noname -0.0304 25 C18 -0.6471 -1.2456 -2.0933 C.2 1 noname -0.0383 26 C19 -6.9629 -3.9280 4.5314 C.3 1 noname 0.0650 27 C20 -5.0914 -2.5210 5.4191 C.3 1 noname 0.0600 28 N4 0.1129 0.5281 1.0968 N.3 1 noname -0.0764 29 C21 0.0641 -0.3761 -1.2272 C.2 1 noname -0.0289 30 C22 -0.6524 0.3537 2.1937 C.2 1 noname -0.1103 31 O4 -6.2921 -3.3252 5.6808 O.3 1 noname -0.3782 32 H1 -8.9857 -5.9804 -3.2504 H 1 noname 0.0426 33 H2 -9.6490 -4.4557 -2.6151 H 1 noname 0.0426 34 H3 -8.0989 -4.4557 -3.4900 H 1 noname 0.0426 35 H4 -4.3240 -6.0964 -1.3379 H 1 noname 0.0289 36 H5 -5.9327 -6.9592 -1.8193 H 1 noname 0.0289 37 H6 -6.9380 -4.3294 -3.3601 H 1 noname 0.0289 38 H7 -5.3468 -3.4206 -2.9057 H 1 noname 0.0289 39 H8 -4.1131 -5.2779 -3.4793 H 1 noname 0.0268 40 H9 -5.7013 -6.1727 -3.9704 H 1 noname 0.0268 41 H10 -7.4559 -5.9514 2.9329 H 1 noname 0.0589 42 H11 -5.7011 -6.6073 2.6990 H 1 noname 0.0589 43 H12 -2.3181 -2.6049 -2.3084 H 1 noname 0.0630 44 H13 -5.3870 -5.4659 4.4616 H 1 noname 0.0520 45 H14 -3.6096 -4.0301 4.9204 H 1 noname 0.0459 46 H15 -3.5252 -2.4342 3.9154 H 1 noname 0.0459 47 H16 -2.4584 -0.8761 2.6016 H 1 noname 0.0643 48 H17 -0.3112 -1.3771 -3.1219 H 1 noname 0.0623 49 H18 -7.2633 -3.1034 3.8850 H 1 noname 0.0583 50 H19 -7.7150 -4.6052 4.9362 H 1 noname 0.0583 51 H20 -4.5780 -2.4659 6.3790 H 1 noname 0.0580 52 H21 -5.4624 -1.6116 4.9465 H 1 noname 0.0580 53 H22 0.9257 1.1234 1.0254 H 1 noname 0.1522 54 H23 0.9410 0.1657 -1.5818 H 1 noname 0.0642 55 H24 -0.4685 0.8514 3.1459 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 7 11 1 11 8 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 14 15 1 20 16 19 2 21 16 20 1 22 21 17 1 23 18 22 1 24 21 18 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 26 1 29 22 27 1 30 23 28 1 31 23 29 2 32 24 30 2 33 25 29 1 34 26 31 1 35 27 31 1 36 28 30 1 37 5 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 7 36 1 42 8 37 1 43 8 38 1 44 11 39 1 45 11 40 1 46 17 41 1 47 17 42 1 48 20 43 1 49 21 44 1 50 22 45 1 51 22 46 1 52 24 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 29 54 1 60 30 55 1 @SUBSTRUCTURE 1 noname 1