@MOLECULE 251639 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8397 -4.9425 -1.9730 S 1 noname 0.0494 2 O1 -8.0208 -3.4794 -2.5708 O.2 1 noname -0.1896 3 O2 -8.9013 -5.1761 -0.8126 O.2 1 noname -0.1896 4 C1 -6.1392 -5.0148 -1.2726 C.3 1 noname 0.1234 5 C2 -8.0393 -6.1784 -3.2663 C.3 1 noname 0.0469 6 C3 -5.3131 -3.8033 -0.8848 C.2 1 noname 0.0572 7 C4 -6.1456 -5.9861 -0.0825 C.3 1 noname -0.0252 8 C5 -5.4365 -6.0963 -2.1026 C.3 1 noname -0.0252 9 N1 -3.9465 -3.8045 -0.9835 N.2 1 noname -0.2340 10 C6 -5.8824 -2.6609 -0.2822 C.2 1 noname 0.0534 11 C7 -5.4131 -7.0515 -0.9048 C.3 1 noname -0.0490 12 C8 -3.1037 -2.7973 -0.6016 C.2 1 noname 0.0576 13 O3 -7.2478 -2.6581 -0.0979 O.3 1 noname -0.2541 14 C9 -5.0598 -1.5423 0.0591 C.2 1 noname 0.0733 15 N2 -3.7157 -1.6730 -0.1307 N.2 1 noname -0.2191 16 C10 -1.6591 -2.9293 -0.5961 C.2 1 noname -0.0002 17 C11 -7.8298 -1.6991 0.7948 C.3 1 noname 0.0719 18 N3 -5.6528 -0.4094 0.6230 N.3 1 noname -0.0766 19 C12 -0.7508 -1.8292 -0.4206 C.2 1 noname 0.0062 20 C13 -1.0661 -4.2326 -0.7194 C.2 1 noname 0.0034 21 C14 -7.0914 -0.3392 0.8132 C.3 1 noname 0.0633 22 C15 -4.9365 0.7782 1.0541 C.3 1 noname 0.0286 23 C16 0.6437 -2.0131 -0.3840 C.2 1 noname -0.0336 24 C17 -0.9436 -0.4522 -0.2668 C.2 1 noname -0.0347 25 C18 0.3396 -4.4347 -0.6828 C.2 1 noname 0.0179 26 C19 -7.6242 0.7705 -0.1451 C.3 1 noname 0.0650 27 C20 -5.5359 2.0620 0.3638 C.3 1 noname 0.0600 28 N4 1.2638 -0.8333 -0.2205 N.3 1 noname -0.0641 29 C21 1.1896 -3.3154 -0.5170 C.2 1 noname 0.0521 30 C22 0.3203 0.1256 -0.1470 C.2 1 noname -0.1158 31 O4 -7.0047 2.0221 0.2831 O.3 1 noname -0.3782 32 F1 2.4767 -3.4960 -0.4873 F 1 noname -0.1555 33 H1 -7.9720 -7.1750 -2.8300 H 1 noname 0.0426 34 H2 -9.0130 -6.0543 -3.7403 H 1 noname 0.0426 35 H3 -7.2538 -6.0543 -4.0118 H 1 noname 0.0426 36 H4 -5.5043 -5.6147 0.7168 H 1 noname 0.0289 37 H5 -7.1623 -6.3098 0.1405 H 1 noname 0.0289 38 H6 -6.1027 -6.4744 -2.8780 H 1 noname 0.0289 39 H7 -4.4246 -5.7824 -2.3589 H 1 noname 0.0289 40 H8 -4.3959 -7.1939 -0.5399 H 1 noname 0.0268 41 H9 -6.0541 -7.9150 -1.0827 H 1 noname 0.0268 42 H10 -8.8261 -1.5216 0.3899 H 1 noname 0.0589 43 H11 -7.7145 -2.1440 1.7832 H 1 noname 0.0589 44 H12 -1.7089 -5.1038 -0.8458 H 1 noname 0.0631 45 H13 -7.2407 -0.0533 1.8544 H 1 noname 0.0520 46 H14 -5.1266 0.8518 2.1249 H 1 noname 0.0459 47 H15 -3.9181 0.6441 0.6894 H 1 noname 0.0459 48 H16 -1.8990 0.0719 -0.2445 H 1 noname 0.0643 49 H17 0.7604 -5.4354 -0.7806 H 1 noname 0.0654 50 H18 -7.2479 0.5698 -1.1482 H 1 noname 0.0583 51 H19 -8.6951 0.8857 0.0223 H 1 noname 0.0583 52 H20 -5.3145 2.9123 1.0089 H 1 noname 0.0580 53 H21 -5.1989 2.0620 -0.6728 H 1 noname 0.0580 54 H22 2.2623 -0.6923 -0.1631 H 1 noname 0.1523 55 H23 0.5411 1.1846 -0.0137 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 29 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 30 55 1 @SUBSTRUCTURE 1 noname 1