@MOLECULE 251657 52 57 1 SMALL USER_CHARGES @ATOM 1 S1 -7.8110 -4.8936 -1.6652 S 1 noname 0.0494 2 O1 -8.1518 -3.3685 -1.9583 O.2 1 noname -0.1896 3 O2 -9.0766 -5.6042 -1.0159 O.2 1 noname -0.1896 4 C1 -6.4196 -4.9896 -0.5274 C.3 1 noname 0.1236 5 C2 -7.3840 -5.7198 -3.2063 C.3 1 noname 0.0469 6 C3 -5.3004 -4.1092 -0.8498 C.2 1 noname 0.0572 7 C4 -5.9263 -6.1403 0.3521 C.3 1 noname -0.0232 8 C5 -6.1753 -6.3702 -1.1399 C.3 1 noname -0.0232 9 N1 -4.5452 -4.3172 -1.9492 N.2 1 noname -0.2340 10 C6 -4.9767 -3.0231 -0.0290 C.2 1 noname 0.0534 11 C7 -3.5213 -3.5025 -2.3540 C.2 1 noname 0.0576 12 O3 -5.7331 -2.7851 1.0935 O.3 1 noname -0.2541 13 C8 -3.8551 -2.2018 -0.3722 C.2 1 noname 0.0733 14 N2 -3.2148 -2.4354 -1.5662 N.2 1 noname -0.2191 15 C9 -2.7295 -3.8178 -3.5064 C.2 1 noname -0.0002 16 C10 -4.9716 -2.3635 2.2384 C.3 1 noname 0.0719 17 N3 -3.3489 -1.3313 0.6080 N.3 1 noname -0.0766 18 C11 -1.6896 -2.9920 -4.0478 C.2 1 noname 0.0062 19 C12 -2.9366 -5.0767 -4.1802 C.2 1 noname 0.0034 20 C13 -3.9600 -1.2223 1.9289 C.3 1 noname 0.0633 21 C14 -2.1083 -0.6103 0.4105 C.3 1 noname 0.0286 22 C15 -0.9528 -3.3678 -5.1911 C.2 1 noname -0.0336 23 C16 -1.1673 -1.7439 -3.6832 C.2 1 noname -0.0347 24 C17 -2.1945 -5.4687 -5.3233 C.2 1 noname 0.0179 25 C18 -4.4539 0.2571 1.9624 C.3 1 noname 0.0650 26 C19 -2.1978 0.8598 0.8891 C.3 1 noname 0.0600 27 N4 -0.0621 -2.4219 -5.5144 N.3 1 noname -0.0641 28 C20 -1.1957 -4.6062 -5.8465 C.2 1 noname 0.0521 29 C21 -0.1726 -1.4266 -4.6108 C.2 1 noname -0.1158 30 O4 -3.4215 1.2457 1.6143 O.3 1 noname -0.3782 31 F1 -0.5164 -4.9418 -6.9040 F 1 noname -0.1555 32 H1 -7.4238 -6.7996 -3.0628 H 1 noname 0.0426 33 H2 -8.0925 -5.4301 -3.9823 H 1 noname 0.0426 34 H3 -6.3772 -5.4301 -3.5070 H 1 noname 0.0426 35 H4 -4.8801 -6.0889 0.6536 H 1 noname 0.0290 36 H5 -6.6673 -6.5704 1.0260 H 1 noname 0.0290 37 H6 -7.0698 -6.9421 -1.3865 H 1 noname 0.0290 38 H7 -5.2827 -6.4607 -1.7589 H 1 noname 0.0290 39 H8 -5.7163 -1.9607 2.9249 H 1 noname 0.0589 40 H9 -4.3931 -3.2442 2.5175 H 1 noname 0.0589 41 H10 -3.6926 -5.7671 -3.8063 H 1 noname 0.0631 42 H11 -3.2351 -1.4080 2.7214 H 1 noname 0.0520 43 H12 -1.3850 -1.1171 1.0493 H 1 noname 0.0459 44 H13 -1.9633 -0.5927 -0.6696 H 1 noname 0.0459 45 H14 -1.4773 -1.1331 -2.8353 H 1 noname 0.0643 46 H15 -2.3911 -6.4298 -5.7983 H 1 noname 0.0654 47 H16 -5.2057 0.3575 1.1796 H 1 noname 0.0583 48 H17 -4.7115 0.4813 2.9975 H 1 noname 0.0583 49 H18 -1.4007 0.9908 1.6209 H 1 noname 0.0580 50 H19 -2.2165 1.4727 -0.0120 H 1 noname 0.0580 51 H20 0.5761 -2.4533 -6.2965 H 1 noname 0.1523 52 H21 0.4364 -0.5228 -4.6273 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 28 1 33 25 30 1 34 26 30 1 35 27 29 1 36 28 31 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 24 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 29 52 1 @SUBSTRUCTURE 1 noname 1