@MOLECULE 251658 58 63 1 SMALL USER_CHARGES @ATOM 1 S1 -8.2807 1.0328 -2.2044 S 1 noname 0.0494 2 O1 -8.2940 1.5724 -0.7049 O.2 1 noname -0.1896 3 O2 -9.5455 0.0993 -2.4430 O.2 1 noname -0.1896 4 C1 -6.7438 0.0358 -2.3657 C.3 1 noname 0.1234 5 C2 -8.2729 2.4032 -3.3715 C.3 1 noname 0.0469 6 C3 -5.9688 -0.5376 -1.1933 C.2 1 noname 0.0573 7 C4 -6.9938 -1.1010 -3.3681 C.3 1 noname -0.0252 8 C5 -5.9330 0.7648 -3.4455 C.3 1 noname -0.0252 9 N1 -4.6054 -0.6834 -1.2425 N.2 1 noname -0.2333 10 C6 -6.6014 -1.0737 -0.0502 C.2 1 noname 0.0541 11 C7 -6.1572 -0.3848 -4.4332 C.3 1 noname -0.0490 12 C8 -3.8197 -1.2483 -0.2762 C.2 1 noname 0.0576 13 O3 -7.9756 -1.0216 -0.0094 O.3 1 noname -0.2541 14 C9 -5.8186 -1.5934 1.0289 C.2 1 noname 0.0734 15 N2 -4.4692 -1.6428 0.8576 N.2 1 noname -0.2184 16 C10 -2.4092 -1.5129 -0.4655 C.2 1 noname 0.0096 17 C11 -8.6858 -1.7915 0.9654 C.3 1 noname 0.0719 18 N3 -6.4682 -2.0801 2.1655 N.3 1 noname -0.0766 19 C12 -1.4877 -1.8933 0.5662 C.2 1 noname -0.0044 20 C13 -1.8364 -1.4616 -1.7757 C.2 1 noname 0.0184 21 C14 -7.9159 -2.0058 2.2859 C.3 1 noname 0.0633 22 C15 -5.8007 -2.6768 3.3107 C.3 1 noname 0.0286 23 C16 -0.1234 -2.1802 0.3448 C.2 1 noname -0.0704 24 C17 -1.6683 -2.0583 1.9436 C.2 1 noname -0.0302 25 C18 -0.4635 -1.7541 -2.0087 C.2 1 noname 0.0134 26 C19 -8.2216 -1.0101 3.4474 C.3 1 noname 0.0650 27 C20 -6.2217 -1.9385 4.6350 C.3 1 noname 0.0600 28 N4 0.4862 -2.4944 1.4975 N.3 1 noname -0.0755 29 C21 0.4187 -2.1122 -0.9608 C.2 1 noname 0.0049 30 C22 -0.4347 -2.4266 2.4794 C.2 1 noname -0.1102 31 C23 0.0476 -1.6836 -3.3780 C.3 1 noname 0.4162 32 O4 -7.6493 -1.5940 4.6582 O.3 1 noname -0.3782 33 F1 0.5023 -0.4152 -3.6313 F 1 noname -0.1661 34 F2 1.0770 -2.5766 -3.5281 F 1 noname -0.1661 35 F3 -0.9576 -1.9928 -4.2575 F 1 noname -0.1661 36 H1 -8.2675 3.3461 -2.8246 H 1 noname 0.0426 37 H2 -7.3832 2.3417 -3.9982 H 1 noname 0.0426 38 H3 -9.1632 2.3518 -3.9982 H 1 noname 0.0426 39 H4 -6.4956 -2.0142 -3.0425 H 1 noname 0.0289 40 H5 -8.0431 -1.1277 -3.6618 H 1 noname 0.0289 41 H6 -6.4580 1.6605 -3.7775 H 1 noname 0.0289 42 H7 -4.8826 0.8229 -3.1602 H 1 noname 0.0289 43 H8 -5.2275 -0.9212 -4.6229 H 1 noname 0.0268 44 H9 -6.7815 -0.0645 -5.2673 H 1 noname 0.0268 45 H10 -9.5628 -1.1875 1.1980 H 1 noname 0.0589 46 H11 -8.8056 -2.7698 0.4999 H 1 noname 0.0589 47 H12 -2.4659 -1.1911 -2.6234 H 1 noname 0.0636 48 H13 -8.2465 -3.0144 2.5338 H 1 noname 0.0520 49 H14 -6.1781 -3.6981 3.3607 H 1 noname 0.0459 50 H15 -4.7383 -2.4956 3.1479 H 1 noname 0.0459 51 H16 -2.5980 -1.9247 2.4968 H 1 noname 0.0643 52 H17 -7.6723 -0.0868 3.2635 H 1 noname 0.0583 53 H18 -9.3003 -0.9811 3.6017 H 1 noname 0.0583 54 H19 -6.0914 -2.6433 5.4562 H 1 noname 0.0580 55 H20 -5.7032 -0.9798 4.6522 H 1 noname 0.0580 56 H21 1.4604 -2.7376 1.6061 H 1 noname 0.1522 57 H22 1.4704 -2.3265 -1.1510 H 1 noname 0.0648 58 H23 -0.2186 -2.6342 3.5275 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 31 1 34 25 29 1 35 26 32 1 36 27 32 1 37 28 30 1 38 31 33 1 39 31 34 1 40 31 35 1 41 5 36 1 42 5 37 1 43 5 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 11 43 1 49 11 44 1 50 17 45 1 51 17 46 1 52 20 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 24 51 1 57 26 52 1 58 26 53 1 59 27 54 1 60 27 55 1 61 28 56 1 62 29 57 1 63 30 58 1 @SUBSTRUCTURE 1 noname 1