@MOLECULE 115917 63 66 1 SMALL USER_CHARGES @ATOM 1 S1 0.9244 8.6200 -0.8039 S 1 noname 0.0453 2 O1 1.2793 9.3497 -2.1942 O.2 1 noname -0.1917 3 O2 1.8124 9.2353 0.3869 O.2 1 noname -0.1917 4 C1 1.1078 6.7820 -0.9658 C.3 1 noname 0.0732 5 C2 -0.8759 8.8493 -0.4605 C.3 1 noname 0.0588 6 C3 -0.3896 6.5085 -1.4040 C.3 1 noname 0.0345 7 C4 -1.2544 7.3503 -0.3939 C.3 1 noname -0.0195 8 N1 -0.6985 5.0859 -1.6831 N.3 1 noname -0.0648 9 C5 0.1842 4.2434 -2.3554 C.2 1 noname 0.0269 10 C6 -2.0341 4.5894 -1.4234 C.3 1 noname -0.0051 11 O3 0.9447 4.8071 -3.1901 O.2 1 noname -0.2921 12 C7 0.2548 2.8022 -2.2311 C.2 1 noname 0.0246 13 C8 -0.0459 2.0936 -0.9963 C.2 1 noname 0.0466 14 C9 0.6260 2.0953 -3.4110 C.2 1 noname -0.0019 15 O4 -0.3479 2.6540 0.2395 O.3 1 noname -0.2683 16 C10 -0.1261 0.6690 -1.0169 C.2 1 noname 0.0106 17 C11 0.6108 0.6970 -3.3526 C.2 1 noname -0.0298 18 C12 0.6696 3.4655 0.8739 C.3 1 noname 0.0423 19 C13 0.1924 -0.0531 -2.2177 C.2 1 noname -0.0055 20 C14 0.1009 -1.5091 -2.3059 C.2 1 noname 0.0476 21 N2 -0.3556 -2.1560 -1.1829 N.2 1 noname -0.2225 22 C15 0.4461 -2.3473 -3.4330 C.2 1 noname 0.0404 23 C16 -0.4989 -3.4993 -1.0373 C.2 1 noname 0.0454 24 C17 0.8927 -1.9114 -4.5903 C.1 1 noname -0.0101 25 C18 0.2945 -3.7624 -3.2677 C.2 1 noname 0.0369 26 N3 -0.1644 -4.2715 -2.0962 N.2 1 noname -0.2312 27 C19 1.3017 -1.5320 -5.6523 C.1 1 noname -0.0269 28 C20 0.5879 -4.8148 -4.2630 C.3 1 noname 0.0467 29 C21 1.7438 -1.1269 -6.7922 C.2 1 noname -0.0258 30 C22 -0.6642 -5.0904 -5.0980 C.3 1 noname -0.0597 31 C23 2.1374 0.2329 -6.9301 C.2 1 noname 0.0129 32 C24 1.8323 -2.0437 -7.8757 C.2 1 noname -0.0243 33 N4 2.5989 0.6081 -8.1658 N.2 1 noname -0.2633 34 C25 2.3135 -1.6289 -9.1426 C.2 1 noname -0.0315 35 C26 2.6881 -0.2561 -9.2260 C.2 1 noname 0.0173 36 N5 3.1520 0.2186 -10.3893 N.3 1 noname -0.1209 37 H1 1.7498 6.5176 -1.8060 H 1 noname 0.0479 38 H2 1.2580 6.3090 0.0047 H 1 noname 0.0479 39 H3 -1.0431 9.2636 0.5338 H 1 noname 0.0463 40 H4 -1.3961 9.2703 -1.3209 H 1 noname 0.0463 41 H5 -0.6716 6.7763 -2.4223 H 1 noname 0.0485 42 H6 -0.9856 7.0134 0.6073 H 1 noname 0.0296 43 H7 -2.2882 7.2828 -0.7325 H 1 noname 0.0296 44 H8 -2.1965 4.5291 -0.3473 H 1 noname 0.0399 45 H9 -2.7655 5.2670 -1.8638 H 1 noname 0.0399 46 H10 -2.1454 3.5986 -1.8638 H 1 noname 0.0399 47 H11 0.9125 2.6081 -4.3292 H 1 noname 0.0631 48 H12 -0.4300 0.1336 -0.1174 H 1 noname 0.0657 49 H13 0.9438 0.1616 -4.2418 H 1 noname 0.0629 50 H14 0.5728 3.3883 1.9569 H 1 noname 0.0535 51 H15 1.6559 3.1137 0.5713 H 1 noname 0.0535 52 H16 0.5460 4.5053 0.5713 H 1 noname 0.0535 53 H17 -0.8666 -3.9388 -0.1101 H 1 noname 0.1061 54 H18 1.3404 -4.3983 -4.9326 H 1 noname 0.0329 55 H19 0.8051 -5.7188 -3.6940 H 1 noname 0.0329 56 H20 -1.5093 -5.2764 -4.4352 H 1 noname 0.0234 57 H21 -0.8790 -4.2264 -5.7269 H 1 noname 0.0234 58 H22 -0.4964 -5.9648 -5.7269 H 1 noname 0.0234 59 H23 2.0872 0.9599 -6.1195 H 1 noname 0.0853 60 H24 1.5267 -3.0802 -7.7329 H 1 noname 0.0637 61 H25 2.3896 -2.3129 -9.9878 H 1 noname 0.0656 62 H26 2.5144 0.3976 -11.1519 H 1 noname 0.1257 63 H27 4.1394 0.3976 -10.5040 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 6 8 1 8 6 7 1 9 8 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 24 27 3 29 25 28 1 30 25 26 1 31 27 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 4 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 10 44 1 48 10 45 1 49 10 46 1 50 14 47 1 51 16 48 1 52 17 49 1 53 18 50 1 54 18 51 1 55 18 52 1 56 23 53 1 57 28 54 1 58 28 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 34 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1