@MOLECULE DB04767 65 65 1 SMALL USER_CHARGES @ATOM 1 S1 -5.7852 1.7008 -3.5514 S 1 noname -0.0611 2 O1 -6.7524 2.2325 -2.4068 O.2 1 noname -0.1930 3 O2 -6.3965 2.0650 -4.9733 O.2 1 noname -0.1930 4 N1 -5.6214 -0.0181 -3.4166 N.3 1 noname 0.0105 5 C1 -4.1686 2.4731 -3.3776 C.3 1 noname 0.0712 6 C2 -4.6739 -0.4977 -4.4214 C.3 1 noname 0.1233 7 C3 -4.3308 3.9942 -3.3462 C.3 1 noname -0.0384 8 C4 -3.3751 0.1334 -4.2058 C.2 1 noname 0.0510 9 C5 -4.5291 -2.0161 -4.3022 C.3 1 noname 0.0763 10 C6 -2.9567 4.6506 -3.1985 C.3 1 noname -0.0641 11 O3 -2.8644 0.8356 -5.1051 O.2 1 noname -0.2889 12 N2 -2.7304 -0.0402 -3.0440 N.3 1 noname -0.0653 13 O4 -5.7924 -2.6299 -4.5119 O.3 1 noname -0.3911 14 C7 -3.5375 -2.5180 -5.3538 C.3 1 noname -0.0369 15 C8 -1.4760 0.5693 -2.8359 C.3 1 noname 0.0885 16 C9 -0.4170 -0.3335 -3.2777 C.2 1 noname 0.0473 17 C10 -1.2980 0.8743 -1.3472 C.3 1 noname -0.0197 18 O5 -0.2963 -1.4606 -2.7508 O.2 1 noname -0.2905 19 N3 0.4255 0.0463 -4.2481 N.3 1 noname -0.0715 20 C11 -2.4077 1.8203 -0.8841 C.3 1 noname -0.0050 21 C12 1.4482 -0.8256 -4.6748 C.3 1 noname 0.0278 22 S2 -2.1983 2.1792 0.8672 S.3 1 noname -0.1652 23 C13 2.2241 -0.1847 -5.7325 C.2 1 noname -0.0443 24 C14 -3.5039 3.2921 1.4120 C.3 1 noname -0.0184 25 C15 1.8519 -0.3452 -7.0621 C.2 1 noname -0.0439 26 C16 3.3350 0.5860 -5.4100 C.2 1 noname -0.0439 27 C17 2.5906 0.2649 -8.0692 C.2 1 noname -0.0343 28 C18 4.0738 1.1961 -6.4170 C.2 1 noname -0.0343 29 C19 3.7016 1.0356 -7.7466 C.2 1 noname -0.0251 30 C20 4.4243 1.6326 -8.7319 C.2 1 noname -0.0768 31 N4 5.4433 2.3395 -8.4361 N.2 1 noname -0.2746 32 N5 4.0735 1.4813 -9.9850 N.3 1 noname -0.1374 33 H1 -6.0476 -0.6921 -2.7968 H 1 noname 0.1449 34 H2 -3.7550 2.2335 -2.3980 H 1 noname 0.0477 35 H3 -3.5804 2.2909 -4.2769 H 1 noname 0.0477 36 H4 -5.0378 -0.1984 -5.4042 H 1 noname 0.0603 37 H5 -4.7174 4.2896 -4.3216 H 1 noname 0.0277 38 H6 -4.8920 4.2322 -2.4426 H 1 noname 0.0277 39 H7 -4.2260 -2.3095 -3.2972 H 1 noname 0.0619 40 H8 -2.7199 4.7637 -2.1405 H 1 noname 0.0231 41 H9 -2.2020 4.0248 -3.6748 H 1 noname 0.0231 42 H10 -2.9692 5.6309 -3.6748 H 1 noname 0.0231 43 H11 -3.1777 -0.6148 -2.3442 H 1 noname 0.1318 44 H12 -6.1972 -2.8266 -3.6639 H 1 noname 0.2105 45 H13 -2.6718 -2.9561 -4.8570 H 1 noname 0.0257 46 H14 -4.0190 -3.2718 -5.9767 H 1 noname 0.0257 47 H15 -3.2152 -1.6836 -5.9767 H 1 noname 0.0257 48 H16 -1.4632 1.4643 -3.4577 H 1 noname 0.0566 49 H17 -1.4426 -0.0653 -0.8140 H 1 noname 0.0296 50 H18 -0.3588 1.4184 -1.2476 H 1 noname 0.0296 51 H19 0.2932 0.9647 -4.6470 H 1 noname 0.1314 52 H20 -2.2374 2.7275 -1.4638 H 1 noname 0.0380 53 H21 -3.3212 1.2438 -1.0301 H 1 noname 0.0380 54 H22 2.1109 -0.9578 -3.8195 H 1 noname 0.0483 55 H23 0.9479 -1.6880 -5.1151 H 1 noname 0.0483 56 H24 -3.5307 3.3150 2.5014 H 1 noname 0.0343 57 H25 -3.3084 4.2949 1.0322 H 1 noname 0.0343 58 H26 -4.4631 2.9403 1.0322 H 1 noname 0.0343 59 H27 0.9808 -0.9495 -7.3151 H 1 noname 0.0626 60 H28 3.6269 0.7119 -4.3674 H 1 noname 0.0626 61 H29 2.2988 0.1391 -9.1118 H 1 noname 0.0630 62 H30 4.9449 1.8005 -6.1641 H 1 noname 0.0630 63 H31 5.5308 2.4002 -7.4317 H 1 noname 0.1888 64 H32 3.0960 1.4230 -10.2322 H 1 noname 0.1257 65 H33 4.7806 1.4230 -10.7038 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 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 9 14 1 14 15 12 1 15 15 16 1 16 15 17 1 17 16 18 2 18 16 19 1 19 17 20 1 20 19 21 1 21 20 22 1 22 21 23 1 23 22 24 1 24 23 25 2 25 23 26 1 26 25 27 1 27 26 28 2 28 27 29 2 29 28 29 1 30 29 30 1 31 30 31 2 32 30 32 1 33 4 33 1 34 5 34 1 35 5 35 1 36 6 36 1 37 7 37 1 38 7 38 1 39 9 39 1 40 10 40 1 41 10 41 1 42 10 42 1 43 12 43 1 44 13 44 1 45 14 45 1 46 14 46 1 47 14 47 1 48 15 48 1 49 17 49 1 50 17 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 21 54 1 55 21 55 1 56 24 56 1 57 24 57 1 58 24 58 1 59 25 59 1 60 26 60 1 61 27 61 1 62 28 62 1 63 31 63 1 64 32 64 1 65 32 65 1 @SUBSTRUCTURE 1 noname 1