@MOLECULE 50384248 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 4.5307 0.9841 -0.8140 S 1 noname 0.0460 2 O1 5.6299 0.9975 -1.9627 O.2 1 noname -0.1914 3 O2 4.7221 -0.3114 0.0877 O.2 1 noname -0.1914 4 C1 2.8899 0.9632 -1.5538 C.3 1 noname 0.0993 5 C2 4.7104 2.4566 0.2056 C.3 1 noname 0.0463 6 C3 1.8864 1.1941 -0.5187 C.2 1 noname 0.0257 7 N1 1.7771 0.3326 0.5455 N.2 1 noname -0.2484 8 C4 1.0187 2.3052 -0.6022 C.2 1 noname -0.0043 9 C5 0.8805 0.4679 1.5849 C.2 1 noname 0.0719 10 C6 0.0940 2.4337 0.4715 C.2 1 noname 0.0451 11 N2 0.0722 1.5517 1.5096 N.2 1 noname -0.2321 12 C7 0.7109 -0.4105 2.6972 C.2 1 noname -0.0181 13 N3 -0.9078 3.3349 0.5078 N.3 1 noname -0.0926 14 C8 -0.3194 -0.2004 3.7003 C.2 1 noname -0.0122 15 C9 1.5977 -1.5300 2.8112 C.2 1 noname -0.0122 16 C10 -0.7389 4.6419 1.0979 C.3 1 noname 0.0281 17 C11 -2.2195 2.8295 0.2061 C.3 1 noname 0.0281 18 C12 -0.4459 -1.0928 4.8011 C.2 1 noname -0.0219 19 C13 1.4806 -2.4299 3.9091 C.2 1 noname -0.0219 20 C14 -1.9637 5.1108 1.9874 C.3 1 noname 0.0599 21 C15 -3.1348 2.9012 1.4732 C.3 1 noname 0.0599 22 C16 0.4641 -2.1943 4.8864 C.2 1 noname -0.0036 23 O3 -2.9551 4.0785 2.3244 O.3 1 noname -0.3786 24 N4 0.3592 -3.0376 5.9225 N.3 1 noname -0.1235 25 C17 -0.0961 -2.5955 7.1027 C.2 1 noname 0.1199 26 O4 -0.4229 -1.3964 7.2371 O.2 1 noname -0.2544 27 N5 -0.2010 -3.4387 8.1388 N.3 1 noname -0.1279 28 C18 -0.6563 -2.9966 9.3190 C.2 1 noname -0.0239 29 C19 -0.7651 -3.8713 10.3938 C.2 1 noname -0.0174 30 C20 -1.0197 -1.6633 9.4685 C.2 1 noname -0.0174 31 C21 -1.2374 -3.4126 11.6180 C.2 1 noname -0.0005 32 C22 -1.4919 -1.2047 10.6927 C.2 1 noname -0.0005 33 C23 -1.6008 -2.0793 11.7675 C.2 1 noname 0.0238 34 F1 -2.0428 -1.6501 12.9133 F 1 noname -0.1660 35 H1 2.7641 1.8210 -2.2145 H 1 noname 0.0530 36 H2 2.6505 -0.0387 -1.9099 H 1 noname 0.0530 37 H3 4.6762 2.1760 1.2583 H 1 noname 0.0426 38 H4 5.6654 2.9349 -0.0121 H 1 noname 0.0426 39 H5 3.8985 3.1506 -0.0121 H 1 noname 0.0426 40 H6 1.0597 3.0102 -1.4325 H 1 noname 0.0675 41 H7 -1.0089 0.6405 3.6257 H 1 noname 0.0630 42 H8 2.3668 -1.6983 2.0573 H 1 noname 0.0630 43 H9 0.1205 4.5239 1.7579 H 1 noname 0.0459 44 H10 -0.6796 5.3124 0.2405 H 1 noname 0.0459 45 H11 -2.6221 3.5138 -0.5408 H 1 noname 0.0459 46 H12 -2.0683 1.7790 -0.0425 H 1 noname 0.0459 47 H13 -1.2165 -0.9373 5.5561 H 1 noname 0.0639 48 H14 2.1551 -3.2814 3.9997 H 1 noname 0.0639 49 H15 -1.5563 5.4050 2.9546 H 1 noname 0.0580 50 H16 -2.5285 5.8288 1.3927 H 1 noname 0.0580 51 H17 -4.1604 2.9882 1.1146 H 1 noname 0.0580 52 H18 -2.8502 2.0661 2.1132 H 1 noname 0.0580 53 H19 0.6233 -4.0064 5.8139 H 1 noname 0.1385 54 H20 0.0631 -4.4075 8.0302 H 1 noname 0.1385 55 H21 -0.4801 -4.9168 10.2766 H 1 noname 0.0640 56 H22 -0.9343 -0.9774 8.6256 H 1 noname 0.0640 57 H23 -1.3227 -4.0986 12.4609 H 1 noname 0.0653 58 H24 -1.7769 -0.1591 10.8099 H 1 noname 0.0653 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 1 22 18 22 2 23 19 22 1 24 20 23 1 25 21 23 1 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 8 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 24 53 1 57 27 54 1 58 29 55 1 59 30 56 1 60 31 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1