@MOLECULE 251647 58 63 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8599 -5.2828 -1.2554 S 1 noname 0.0494 2 O1 -8.4438 -4.3387 -0.1123 O.2 1 noname -0.1896 3 O2 -7.9756 -6.8015 -0.7990 O.2 1 noname -0.1896 4 C1 -6.0858 -4.8274 -1.4261 C.3 1 noname 0.1234 5 C2 -8.7347 -5.0167 -2.8058 C.3 1 noname 0.0469 6 C3 -5.2832 -4.0919 -0.3679 C.2 1 noname 0.0572 7 C4 -5.2926 -6.0768 -1.8371 C.3 1 noname -0.0252 8 C5 -5.9653 -4.3174 -2.8680 C.3 1 noname -0.0252 9 N1 -4.2678 -3.2331 -0.7076 N.2 1 noname -0.2337 10 C6 -5.4382 -4.3426 1.0136 C.2 1 noname 0.0536 11 C7 -5.1473 -5.5495 -3.2682 C.3 1 noname -0.0490 12 C8 -3.4435 -2.5758 0.1635 C.2 1 noname 0.0576 13 O3 -6.3899 -5.2646 1.3848 O.3 1 noname -0.2541 14 C9 -4.6620 -3.6131 1.9684 C.2 1 noname 0.0733 15 N2 -3.7138 -2.7631 1.4881 N.2 1 noname -0.2189 16 C10 -2.2924 -1.8088 -0.2666 C.2 1 noname -0.0003 17 C11 -6.4018 -5.7727 2.7228 C.3 1 noname 0.0719 18 N3 -4.8624 -3.8489 3.3302 N.3 1 noname -0.0766 19 C12 -1.5346 -0.9263 0.5774 C.2 1 noname -0.0095 20 C13 -1.7958 -1.9407 -1.6110 C.2 1 noname -0.0156 21 C14 -5.8878 -4.7757 3.7830 C.3 1 noname 0.0633 22 C15 -4.1119 -3.2140 4.4014 C.3 1 noname 0.0286 23 C16 -0.3925 -0.2268 0.1144 C.2 1 noname -0.0870 24 C17 -1.6927 -0.5475 1.9157 C.2 1 noname -0.0351 25 C18 -0.6460 -1.2426 -2.0869 C.2 1 noname -0.0385 26 C19 -6.9631 -3.9284 4.5315 C.3 1 noname 0.0650 27 C20 -5.0913 -2.5216 5.4200 C.3 1 noname 0.0600 28 N4 0.1244 0.5338 1.0911 N.3 1 noname -0.0777 29 C21 0.0656 -0.3730 -1.2219 C.2 1 noname -0.0311 30 C22 -0.6527 0.3428 2.1745 C.2 1 noname -0.1071 31 O4 -6.2927 -3.3254 5.6810 O.3 1 noname -0.3782 32 C23 -0.4354 0.9873 3.4679 C.3 1 noname 0.0065 33 H1 -8.9860 -5.9794 -3.2511 H 1 noname 0.0426 34 H2 -9.6491 -4.4548 -2.6152 H 1 noname 0.0426 35 H3 -8.0989 -4.4548 -3.4900 H 1 noname 0.0426 36 H4 -4.3239 -6.0959 -1.3377 H 1 noname 0.0289 37 H5 -5.9326 -6.9589 -1.8190 H 1 noname 0.0289 38 H6 -6.9380 -4.3295 -3.3597 H 1 noname 0.0289 39 H7 -5.3469 -3.4206 -2.9053 H 1 noname 0.0289 40 H8 -4.1130 -5.2777 -3.4792 H 1 noname 0.0268 41 H9 -5.7012 -6.1727 -3.9703 H 1 noname 0.0268 42 H10 -7.4563 -5.9514 2.9331 H 1 noname 0.0589 43 H11 -5.7015 -6.6077 2.6994 H 1 noname 0.0589 44 H12 -2.3164 -2.6023 -2.3033 H 1 noname 0.0630 45 H13 -5.3869 -5.4657 4.4619 H 1 noname 0.0520 46 H14 -3.6093 -4.0303 4.9203 H 1 noname 0.0459 47 H15 -3.5256 -2.4340 3.9157 H 1 noname 0.0459 48 H16 -2.4646 -0.8770 2.6111 H 1 noname 0.0645 49 H17 -0.3098 -1.3741 -3.1154 H 1 noname 0.0623 50 H18 -7.2636 -3.1039 3.8850 H 1 noname 0.0583 51 H19 -7.7152 -4.6057 4.9362 H 1 noname 0.0583 52 H20 -4.5779 -2.4676 6.3800 H 1 noname 0.0580 53 H21 -5.4618 -1.6115 4.9481 H 1 noname 0.0580 54 H22 0.9362 1.1309 1.0241 H 1 noname 0.1524 55 H23 0.9425 0.1694 -1.5753 H 1 noname 0.0642 56 H24 -0.3062 0.2252 4.2364 H 1 noname 0.0293 57 H25 0.4588 1.6087 3.4185 H 1 noname 0.0293 58 H26 -1.2966 1.6087 3.7135 H 1 noname 0.0293 @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 30 32 1 38 5 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 7 37 1 43 8 38 1 44 8 39 1 45 11 40 1 46 11 41 1 47 17 42 1 48 17 43 1 49 20 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 24 48 1 54 25 49 1 55 26 50 1 56 26 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 32 56 1 62 32 57 1 63 32 58 1 @SUBSTRUCTURE 1 noname 1