@MOLECULE 119057995 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0482 0.8367 8.8495 S.3 1 noname -0.1536 2 O1 -2.2706 1.0025 5.7621 O.3 1 noname -0.3566 3 O2 0.4036 3.7108 10.3509 O.3 1 noname -0.2269 4 O3 2.0180 2.5341 10.5959 O.2 1 noname -0.2581 5 N1 -2.8313 1.5897 2.3119 N.3 1 noname -0.3073 6 N2 -0.2771 1.6435 12.6325 N.3 1 noname -0.1413 7 N3 0.6582 2.6501 14.3976 N.3 1 noname -0.1440 8 N4 1.4544 3.4402 11.0635 N.2 1 noname -0.2102 9 C1 -3.8274 2.9756 0.5063 C.3 1 noname -0.0194 10 C2 -4.0770 4.4703 0.2783 C.3 1 noname -0.0333 11 C3 -4.8777 3.7169 1.3360 C.3 1 noname -0.0333 12 C4 -2.8406 4.1919 2.1421 C.3 1 noname -0.0251 13 C5 -2.6414 2.7973 1.4577 C.3 1 noname 0.0134 14 C6 -2.9868 5.2366 1.0187 C.3 1 noname -0.0455 15 C7 -4.2824 4.1509 2.6751 C.3 1 noname -0.0455 16 C8 -1.8794 1.6523 3.4272 C.3 1 noname 0.0431 17 C9 -2.0228 0.6615 4.4764 C.2 1 noname 0.0507 18 C10 -1.7769 -0.7008 4.3788 C.2 1 noname 0.0091 19 C11 -2.1181 -0.1301 6.4947 C.2 1 noname 0.0494 20 C12 -1.8004 -1.2037 5.6612 C.2 1 noname 0.0083 21 C13 -2.2669 -0.1990 7.9469 C.3 1 noname 0.0406 22 C14 -1.4365 0.8528 10.6533 C.3 1 noname 0.0067 23 C15 -0.1718 0.8046 11.4795 C.3 1 noname 0.0101 24 C16 0.5941 2.5476 13.0946 C.2 1 noname -0.1402 25 C17 1.4359 3.3157 12.3838 C.2 1 noname 0.0144 26 C18 -0.2691 3.6161 14.8393 C.3 1 noname -0.0106 27 H1 -4.1679 2.2447 -0.2296 H 1 noname 0.0324 28 H2 -4.6936 4.8772 -0.5249 H 1 noname 0.0309 29 H3 -5.9300 3.4902 1.1605 H 1 noname 0.0309 30 H4 -2.0892 4.4587 2.8922 H 1 noname 0.0319 31 H5 -1.6986 2.7306 0.8988 H 1 noname 0.0470 32 H6 -3.4040 6.1560 1.4296 H 1 noname 0.0273 33 H7 -2.0848 5.4297 0.4381 H 1 noname 0.0273 34 H8 -4.6125 5.1632 2.9085 H 1 noname 0.0273 35 H9 -4.4649 3.4533 3.4926 H 1 noname 0.0273 36 H10 -2.6527 0.7493 1.7584 H 1 noname 0.1229 37 H11 -1.8979 2.6504 3.8650 H 1 noname 0.0500 38 H12 -0.9183 1.4623 2.9494 H 1 noname 0.0500 39 H13 -1.5675 -1.2254 3.5262 H 1 noname 0.0648 40 H14 -1.5968 -2.1709 5.9511 H 1 noname 0.0647 41 H15 -3.2767 0.1040 8.2235 H 1 noname 0.0451 42 H16 -2.1161 -1.2243 8.2848 H 1 noname 0.0451 43 H17 -2.0631 -0.0049 10.8978 H 1 noname 0.0393 44 H18 -2.0334 1.7275 10.9119 H 1 noname 0.0393 45 H19 0.0184 -0.2219 11.7932 H 1 noname 0.0440 46 H20 0.6792 1.1606 10.8988 H 1 noname 0.0440 47 H21 -0.6346 1.1305 13.3741 H 1 noname 0.1291 48 H22 0.4485 1.7928 14.8001 H 1 noname 0.1288 49 H23 2.1242 3.8406 12.8481 H 1 noname 0.1005 50 H24 -0.2156 3.7015 15.9246 H 1 noname 0.0395 51 H25 -1.2750 3.3142 14.5477 H 1 noname 0.0395 52 H26 -0.0334 4.5795 14.3870 H 1 noname 0.0395 53 H27 -0.0705 4.4730 10.7442 H 1 noname 0.2597 54 H28 2.0688 4.1276 10.9076 H 1 noname 0.2767 @BOND 1 1 21 1 2 1 22 1 3 2 17 1 4 2 19 1 5 3 8 1 6 3 53 1 7 4 8 2 8 13 5 1 9 5 16 1 10 5 36 1 11 6 23 1 12 6 24 1 13 6 47 1 14 7 24 1 15 7 26 1 16 7 48 1 17 8 25 1 18 8 54 1 19 9 10 1 20 9 11 1 21 9 13 1 22 9 27 1 23 10 11 1 24 10 14 1 25 10 28 1 26 11 15 1 27 11 29 1 28 12 13 1 29 12 14 1 30 12 15 1 31 12 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 16 17 1 38 16 37 1 39 16 38 1 40 17 18 2 41 18 20 1 42 18 39 1 43 19 20 2 44 19 21 1 45 20 40 1 46 21 41 1 47 21 42 1 48 22 23 1 49 22 43 1 50 22 44 1 51 23 45 1 52 23 46 1 53 24 25 2 54 25 49 1 55 26 50 1 56 26 51 1 57 26 52 1 @SUBSTRUCTURE 1 noname 1