@MOLECULE 251651 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 -5.5456 -6.1533 0.6948 S 1 noname 0.0491 2 O1 -5.7216 -5.4974 2.1325 O.2 1 noname -0.1898 3 O2 -6.4298 -7.4714 0.6017 O.2 1 noname -0.1898 4 C1 -6.0762 -4.9844 -0.5670 C.3 1 noname 0.1178 5 C2 -3.8145 -6.5725 0.4344 C.3 1 noname 0.0468 6 C3 -5.2991 -3.7541 -0.4484 C.2 1 noname 0.0569 7 C4 -5.8563 -5.5950 -1.9526 C.3 1 noname -0.0376 8 C5 -7.5615 -4.6696 -0.3783 C.3 1 noname -0.0376 9 N1 -3.9552 -3.7643 -0.5763 N.2 1 noname -0.2341 10 C6 -5.9237 -2.5272 -0.1985 C.2 1 noname 0.0532 11 C7 -3.1630 -2.6476 -0.5416 C.2 1 noname 0.0575 12 O3 -7.2914 -2.4876 -0.0698 O.3 1 noname -0.2541 13 C8 -5.1182 -1.3508 -0.0656 C.2 1 noname 0.0732 14 N2 -3.7699 -1.4502 -0.3153 N.2 1 noname -0.2191 15 C9 -1.7358 -2.7436 -0.6329 C.2 1 noname -0.0002 16 C10 -7.7610 -1.5956 0.9559 C.3 1 noname 0.0719 17 N3 -5.7081 -0.2058 0.4962 N.3 1 noname -0.0766 18 C11 -0.8323 -1.6310 -0.6797 C.2 1 noname 0.0062 19 C12 -1.1166 -4.0467 -0.6393 C.2 1 noname 0.0034 20 C13 -7.1105 -0.1830 0.8999 C.3 1 noname 0.0633 21 C14 -4.9193 0.9589 0.8414 C.3 1 noname 0.0286 22 C15 0.5650 -1.8037 -0.7735 C.2 1 noname -0.0336 23 C16 -1.0184 -0.2422 -0.6649 C.2 1 noname -0.0347 24 C17 0.2870 -4.2312 -0.7225 C.2 1 noname 0.0179 25 C18 -7.7259 0.8972 -0.0424 C.3 1 noname 0.0650 26 C19 -5.6165 2.2829 0.4427 C.3 1 noname 0.0600 27 N4 1.1873 -0.6195 -0.8292 N.3 1 noname -0.0641 28 C20 1.1440 -3.1021 -0.8000 C.2 1 noname 0.0521 29 C21 0.2456 0.3438 -0.7624 C.2 1 noname -0.1158 30 O4 -7.0043 2.1793 -0.0427 O.3 1 noname -0.3782 31 F1 2.4329 -3.2524 -0.8934 F 1 noname -0.1555 32 H1 -3.3206 -6.6920 1.3987 H 1 noname 0.0426 33 H2 -3.7468 -7.5046 -0.1265 H 1 noname 0.0426 34 H3 -3.3279 -5.7746 -0.1265 H 1 noname 0.0426 35 H4 -5.8683 -6.6822 -1.8766 H 1 noname 0.0253 36 H5 -6.6509 -5.2688 -2.6236 H 1 noname 0.0253 37 H6 -4.8929 -5.2688 -2.3446 H 1 noname 0.0253 38 H7 -7.7902 -4.6212 0.6863 H 1 noname 0.0253 39 H8 -7.7917 -3.7111 -0.8434 H 1 noname 0.0253 40 H9 -8.1608 -5.4524 -0.8434 H 1 noname 0.0253 41 H10 -8.8229 -1.4733 0.7425 H 1 noname 0.0589 42 H11 -7.4427 -2.0635 1.8875 H 1 noname 0.0589 43 H12 -1.7415 -4.9378 -0.5781 H 1 noname 0.0631 44 H13 -7.2210 0.1049 1.9454 H 1 noname 0.0520 45 H14 -4.8535 0.9404 1.9292 H 1 noname 0.0459 46 H15 -4.0148 0.8732 0.2392 H 1 noname 0.0459 47 H16 -1.9698 0.2845 -0.5912 H 1 noname 0.0643 48 H17 0.7058 -5.2375 -0.7268 H 1 noname 0.0654 49 H18 -7.6234 0.5238 -1.0613 H 1 noname 0.0583 50 H19 -8.7128 1.1372 0.3534 H 1 noname 0.0583 51 H20 -5.6962 2.8722 1.3562 H 1 noname 0.0580 52 H21 -5.0630 2.6734 -0.4113 H 1 noname 0.0580 53 H22 2.1844 -0.4786 -0.9074 H 1 noname 0.1523 54 H23 0.4676 1.4108 -0.7835 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 28 1 32 25 30 1 33 26 30 1 34 27 29 1 35 28 31 1 36 5 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1