@MOLECULE 251637 52 57 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8081 -4.8999 -1.6645 S 1 noname 0.0494 2 O1 -8.1508 -3.3756 -1.9599 O.2 1 noname -0.1896 3 O2 -9.0729 -5.6112 -1.0146 O.2 1 noname -0.1896 4 C1 -6.4169 -4.9923 -0.5260 C.3 1 noname 0.1236 5 C2 -7.3793 -5.7278 -3.2042 C.3 1 noname 0.0469 6 C3 -5.2988 -4.1108 -0.8493 C.2 1 noname 0.0574 7 C4 -5.9224 -6.1410 0.3554 C.3 1 noname -0.0232 8 C5 -6.1705 -6.3734 -1.1364 C.3 1 noname -0.0232 9 N1 -4.5429 -4.3194 -1.9481 N.2 1 noname -0.2326 10 C6 -4.9769 -3.0231 -0.0300 C.2 1 noname 0.0548 11 C7 -3.5200 -3.5039 -2.3537 C.2 1 noname 0.0578 12 O3 -5.7340 -2.7845 1.0919 O.3 1 noname -0.2540 13 C8 -3.8564 -2.2007 -0.3739 C.2 1 noname 0.0735 14 N2 -3.2153 -2.4352 -1.5674 N.2 1 noname -0.2177 15 C9 -2.7273 -3.8198 -3.5054 C.2 1 noname 0.0166 16 C10 -4.9736 -2.3602 2.2364 C.3 1 noname 0.0719 17 N3 -3.3517 -1.3281 0.6051 N.3 1 noname -0.0766 18 C11 -1.6884 -2.9934 -4.0476 C.2 1 noname -0.0084 19 C12 -2.9324 -5.0800 -4.1773 C.2 1 noname 0.0366 20 C13 -3.9634 -1.2180 1.9256 C.3 1 noname 0.0633 21 C14 -2.1120 -0.6057 0.4071 C.3 1 noname 0.0286 22 C15 -0.9506 -3.3699 -5.1900 C.2 1 noname -0.0648 23 C16 -1.1679 -1.7440 -3.6846 C.2 1 noname -0.0315 24 C17 -2.1893 -5.4727 -5.3196 C.2 1 noname 0.0462 25 C18 -4.4593 0.2608 1.9567 C.3 1 noname 0.0650 26 C19 -2.2037 0.8650 0.8834 C.3 1 noname 0.0600 27 N4 -0.0611 -2.4232 -5.5144 N.3 1 noname -0.0776 28 C20 -1.1915 -4.6095 -5.8437 C.2 1 noname 0.0227 29 C21 -0.1732 -1.4268 -4.6123 C.2 1 noname -0.1107 30 F1 -2.4215 -6.6208 -5.8857 F 1 noname -0.1630 31 O4 -3.4282 1.2503 1.6076 O.3 1 noname -0.3782 32 H1 -7.4196 -6.8074 -3.0596 H 1 noname 0.0426 33 H2 -8.0867 -5.4387 -3.9814 H 1 noname 0.0426 34 H3 -6.3720 -5.4387 -3.5039 H 1 noname 0.0426 35 H4 -4.8764 -6.0877 0.6572 H 1 noname 0.0290 36 H5 -6.6630 -6.5711 1.0297 H 1 noname 0.0290 37 H6 -7.0642 -6.9470 -1.3824 H 1 noname 0.0290 38 H7 -5.2776 -6.4636 -1.7549 H 1 noname 0.0290 39 H8 -5.7191 -1.9573 2.9220 H 1 noname 0.0589 40 H9 -4.3940 -3.2396 2.5170 H 1 noname 0.0589 41 H10 -3.6876 -5.7709 -3.8027 H 1 noname 0.0661 42 H11 -3.2386 -1.4015 2.7187 H 1 noname 0.0520 43 H12 -1.3882 -1.1105 1.0469 H 1 noname 0.0459 44 H13 -1.9666 -0.5895 -0.6731 H 1 noname 0.0459 45 H14 -1.4791 -1.1324 -2.8377 H 1 noname 0.0643 46 H15 -5.2110 0.3590 1.1735 H 1 noname 0.0583 47 H16 -4.7177 0.4862 2.9914 H 1 noname 0.0583 48 H17 -1.4071 0.9982 1.6153 H 1 noname 0.0580 49 H18 -2.2229 1.4766 -0.0186 H 1 noname 0.0580 50 H19 0.5775 -2.4549 -6.2962 H 1 noname 0.1522 51 H20 -0.6225 -4.8926 -6.7292 H 1 noname 0.0673 52 H21 0.4345 -0.5221 -4.6299 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 8 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 13 14 1 19 15 18 2 20 15 19 1 21 20 16 1 22 17 21 1 23 20 17 1 24 18 22 1 25 18 23 1 26 19 24 2 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 2 31 23 29 2 32 24 30 1 33 24 28 1 34 25 31 1 35 26 31 1 36 27 29 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 16 39 1 45 16 40 1 46 19 41 1 47 20 42 1 48 21 43 1 49 21 44 1 50 23 45 1 51 25 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 29 52 1 @SUBSTRUCTURE 1 noname 1