@MOLECULE 90479041 56 57 1 SMALL USER_CHARGES @ATOM 1 S1 -2.6665 -0.4062 1.7126 S.3 1 noname -0.1300 2 O1 -1.4406 -3.8749 1.9272 O.3 1 noname -0.3889 3 O2 0.7189 -1.8782 3.0308 O.3 1 noname -0.3877 4 O3 -4.4526 -1.8412 -0.2848 O.3 1 noname -0.3895 5 O4 -1.8801 -4.0747 -2.9059 O.3 1 noname -0.2131 6 O5 -0.7212 2.4183 2.4656 O.2 1 noname -0.2811 7 O6 -2.5035 -2.0204 -2.4056 O.2 1 noname -0.2485 8 O7 -5.3188 -6.4424 -0.3995 O.2 1 noname -0.2893 9 O8 -2.3056 -8.0813 1.9545 O.3 1 noname -0.3941 10 O9 -2.2454 3.7402 8.9946 O.2 1 noname -0.2569 11 N1 -1.2669 0.6129 3.6845 N.3 1 noname 0.0276 12 N2 -4.0349 -4.6808 -0.8992 N.3 1 noname -0.0635 13 N3 -1.3149 2.7667 4.6925 N.3 1 noname 0.0534 14 N4 -1.9393 3.0020 6.9327 N.2 1 noname -0.1573 15 N5 -4.4056 -6.1955 2.2451 N.3 1 noname -0.3184 16 N6 -2.9902 1.6770 8.6280 N.3 1 noname -0.0512 17 C1 -2.1731 -1.8043 0.6710 C.3 1 noname 0.0631 18 C2 -1.0684 -2.5632 1.4848 C.3 1 noname 0.0968 19 C3 -0.6714 -1.7565 2.7444 C.3 1 noname 0.1068 20 C4 -1.0725 -0.2647 2.5595 C.3 1 noname 0.0972 21 C5 -3.3948 -2.6432 0.2469 C.3 1 noname 0.0939 22 C6 -2.9691 -3.7426 -0.7687 C.3 1 noname 0.1273 23 C7 -1.1032 1.9682 3.5867 C.2 1 noname 0.0202 24 C8 -1.6745 0.0834 4.8763 C.2 1 noname -0.0592 25 C9 -2.4885 -3.2266 -2.0677 C.2 1 noname 0.1453 26 C10 -1.7728 0.8839 6.0074 C.2 1 noname -0.0007 27 C11 -4.3109 -5.7630 -0.1093 C.2 1 noname 0.0510 28 C12 -1.6733 2.2515 5.8979 C.2 1 noname 0.0112 29 C13 -3.5455 -6.2174 1.0631 C.3 1 noname 0.1023 30 C14 -1.1313 4.1891 4.5458 C.3 1 noname 0.0021 31 C15 -3.0441 -7.6429 0.8236 C.3 1 noname 0.0668 32 C16 -2.3956 2.8016 8.1751 C.2 1 noname 0.0710 33 H1 -1.7022 -1.3118 -0.1780 H 1 noname 0.0472 34 H2 -0.1950 -2.6957 0.8409 H 1 noname 0.0641 35 H3 -1.1916 -2.2299 3.5732 H 1 noname 0.0654 36 H4 -0.3508 0.1277 1.8423 H 1 noname 0.0621 37 H5 -3.7953 -3.0951 1.1594 H 1 noname 0.0635 38 H6 -2.0983 -4.2730 -0.3813 H 1 noname 0.0606 39 H7 -0.6969 -4.2751 2.4244 H 1 noname 0.2106 40 H8 0.9343 -1.3565 3.8319 H 1 noname 0.2106 41 H9 -5.2034 -2.4175 -0.5389 H 1 noname 0.2105 42 H10 -4.6513 -4.5085 -1.6155 H 1 noname 0.1320 43 H11 -1.9001 -0.8971 5.0055 H 1 noname 0.0758 44 H12 -1.8607 0.3871 6.8925 H 1 noname 0.0666 45 H13 -2.6946 -5.5546 1.2206 H 1 noname 0.0584 46 H14 -1.8171 4.5677 3.7879 H 1 noname 0.0404 47 H15 -1.3333 4.6815 5.4970 H 1 noname 0.0404 48 H16 -0.1048 4.3935 4.2416 H 1 noname 0.0404 49 H17 -1.4675 -3.7259 -3.7181 H 1 noname 0.2213 50 H18 -3.8950 -8.3057 0.6660 H 1 noname 0.0585 51 H19 -2.4028 -7.6592 -0.0577 H 1 noname 0.0585 52 H20 -3.8742 -6.5110 3.0590 H 1 noname 0.1192 53 H21 -5.2034 -6.8169 2.0974 H 1 noname 0.1192 54 H22 -1.9845 -8.9943 1.8011 H 1 noname 0.2101 55 H23 -3.1017 0.9100 8.0505 H 1 noname 0.1291 56 H24 -3.3091 1.6386 9.5433 H 1 noname 0.1291 @BOND 1 1 17 1 2 1 20 1 3 18 2 1 4 2 39 1 5 19 3 1 6 3 40 1 7 21 4 1 8 4 41 1 9 5 25 1 10 5 49 1 11 6 23 2 12 7 25 2 13 8 27 2 14 9 31 1 15 9 54 1 16 10 32 2 17 20 11 1 18 11 23 1 19 11 24 1 20 22 12 1 21 12 27 1 22 12 42 1 23 13 23 1 24 13 28 1 25 13 30 1 26 14 28 2 27 14 32 1 28 29 15 1 29 15 52 1 30 15 53 1 31 16 32 1 32 16 55 1 33 16 56 1 34 17 18 1 35 17 21 1 36 17 33 1 37 18 19 1 38 18 34 1 39 19 20 1 40 19 35 1 41 20 36 1 42 21 22 1 43 21 37 1 44 22 25 1 45 22 38 1 46 24 26 2 47 24 43 1 48 26 28 1 49 26 44 1 50 27 29 1 51 29 31 1 52 29 45 1 53 30 46 1 54 30 47 1 55 30 48 1 56 31 50 1 57 31 51 1 @SUBSTRUCTURE 1 noname 1