@MOLECULE 115961 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 0.9159 8.6308 -0.7510 S 1 noname 0.0453 2 O1 1.2468 9.3857 -2.1412 O.2 1 noname -0.1917 3 O2 1.8309 9.1981 0.4464 O.2 1 noname -0.1917 4 C1 1.1404 6.8167 -0.9746 C.3 1 noname 0.0732 5 C2 -0.8811 8.7933 -0.3752 C.3 1 noname 0.0588 6 C3 -0.3084 6.5621 -1.4869 C.3 1 noname 0.0345 7 C4 -1.2736 7.3100 -0.5428 C.3 1 noname -0.0195 8 N1 -0.7702 5.1712 -1.4821 N.3 1 noname -0.0669 9 C5 -0.0606 4.3797 -2.4858 C.2 1 noname 0.0157 10 C6 -1.7667 4.6636 -0.6232 C.3 1 noname -0.0051 11 O3 0.6133 4.9008 -3.4006 O.2 1 noname -0.2947 12 C7 -0.1996 2.9334 -2.3375 C.2 1 noname -0.0086 13 C8 -0.6622 2.2522 -1.1568 C.2 1 noname -0.0069 14 C9 0.1361 2.2937 -3.5550 C.2 1 noname -0.0110 15 C10 -0.8378 0.8422 -1.2607 C.2 1 noname -0.0240 16 C11 -0.9374 2.9699 0.0844 C.3 1 noname 0.0087 17 C12 -0.0542 0.8982 -3.6197 C.2 1 noname -0.0274 18 C13 -0.5524 0.1524 -2.5004 C.2 1 noname -0.0146 19 C14 -0.7471 -1.2821 -2.6290 C.2 1 noname 0.0474 20 N2 -1.2356 -1.9180 -1.5068 N.2 1 noname -0.2232 21 C15 -0.4815 -2.1030 -3.7901 C.2 1 noname 0.0397 22 C16 -1.4768 -3.2527 -1.4272 C.2 1 noname 0.0453 23 C17 -0.0208 -1.7074 -4.9438 C.1 1 noname -0.0102 24 C18 -0.7370 -3.4895 -3.6935 C.2 1 noname 0.0368 25 N3 -1.2194 -4.0075 -2.5293 N.2 1 noname -0.2318 26 C19 0.4016 -1.3236 -5.9932 C.1 1 noname -0.0269 27 C20 -0.4852 -4.3630 -4.8360 C.3 1 noname 0.0467 28 C21 0.8486 -0.9167 -7.1039 C.2 1 noname -0.0258 29 C22 -1.7887 -5.0484 -5.2509 C.3 1 noname -0.0597 30 C23 1.3530 0.4169 -7.2126 C.2 1 noname 0.0129 31 C24 0.8509 -1.7729 -8.2311 C.2 1 noname -0.0243 32 N4 1.8330 0.8220 -8.4450 N.2 1 noname -0.2633 33 C25 1.3505 -1.3328 -9.4898 C.2 1 noname -0.0315 34 C26 1.8444 0.0151 -9.5414 C.2 1 noname 0.0173 35 N5 2.3284 0.4900 -10.6972 N.3 1 noname -0.1209 36 H1 1.8242 6.5931 -1.7935 H 1 noname 0.0479 37 H2 1.2477 6.3030 -0.0193 H 1 noname 0.0479 38 H3 -1.0465 9.0450 0.6724 H 1 noname 0.0463 39 H4 -1.4019 9.3458 -1.1572 H 1 noname 0.0463 40 H5 -0.3241 6.8422 -2.5402 H 1 noname 0.0485 41 H6 -1.1572 6.8508 0.4389 H 1 noname 0.0296 42 H7 -2.2463 7.3055 -1.0347 H 1 noname 0.0296 43 H8 -1.4657 4.8169 0.4131 H 1 noname 0.0399 44 H9 -2.7063 5.1838 -0.8095 H 1 noname 0.0399 45 H10 -1.8984 3.5978 -0.8095 H 1 noname 0.0399 46 H11 0.5246 2.8522 -4.4066 H 1 noname 0.0631 47 H12 -1.1913 0.2901 -0.3898 H 1 noname 0.0632 48 H13 -1.1152 2.2537 0.8865 H 1 noname 0.0280 49 H14 -0.0823 3.5960 0.3393 H 1 noname 0.0280 50 H15 -1.8201 3.5960 -0.0460 H 1 noname 0.0280 51 H16 0.1880 0.3870 -4.5514 H 1 noname 0.0629 52 H17 -1.8629 -3.7017 -0.5121 H 1 noname 0.1061 53 H18 -0.1831 -3.7081 -5.6532 H 1 noname 0.0329 54 H19 0.1940 -5.1366 -4.4779 H 1 noname 0.0329 55 H20 -2.3449 -5.3409 -4.3603 H 1 noname 0.0234 56 H21 -2.3891 -4.3586 -5.8440 H 1 noname 0.0234 57 H22 -1.5606 -5.9341 -5.8440 H 1 noname 0.0234 58 H23 1.3713 1.1111 -6.3725 H 1 noname 0.0853 59 H24 0.4622 -2.7861 -8.1284 H 1 noname 0.0637 60 H25 1.3547 -1.9879 -10.3610 H 1 noname 0.0656 61 H26 1.7040 0.6689 -11.4706 H 1 noname 0.1257 62 H27 3.3176 0.6689 -10.7949 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 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 23 26 3 28 24 27 1 29 24 25 1 30 26 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 10 43 1 47 10 44 1 48 10 45 1 49 14 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 22 52 1 56 27 53 1 57 27 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 33 60 1 64 35 61 1 65 35 62 1 @SUBSTRUCTURE 1 noname 1