@MOLECULE DB07556 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 -1.1792 -1.9536 0.6126 S 1 noname -0.1144 2 O1 -1.9668 -2.3031 -0.7534 O.2 1 noname -0.1969 3 O2 0.3277 -2.4339 0.3605 O.2 1 noname -0.1969 4 N1 -1.0239 -0.2069 0.9212 N.3 1 noname 0.0189 5 C1 -1.9450 -2.7487 2.0264 C.2 1 noname 0.0067 6 C2 0.0422 0.2290 1.9137 C.3 1 noname 0.1059 7 C3 -1.1748 0.6008 -0.3329 C.3 1 noname 0.0440 8 C4 -2.9469 -2.0155 2.7648 C.2 1 noname 0.0238 9 C5 -1.4460 -4.0253 2.4472 C.2 1 noname 0.0238 10 C6 -0.1386 -0.1645 3.3329 C.2 1 noname 0.0922 11 C7 1.5251 0.3251 1.4592 C.3 1 noname -0.0215 12 C8 -1.3087 2.0755 -0.2190 C.2 1 noname -0.0132 13 C9 -3.4026 -2.5504 4.0028 C.2 1 noname -0.0055 14 C10 -1.9440 -4.5726 3.6652 C.2 1 noname -0.0055 15 O3 -0.5556 0.6946 4.1465 O.2 1 noname -0.2758 16 N2 0.2195 -1.3701 3.8322 N.3 1 noname 0.0171 17 C11 2.3905 0.7819 2.6354 C.3 1 noname -0.0607 18 C12 1.6438 1.3352 0.3162 C.3 1 noname -0.0607 19 C13 -1.1372 2.8707 -1.3914 C.2 1 noname 0.0060 20 C14 -1.5581 2.7479 1.0207 C.2 1 noname -0.0325 21 C15 -2.8878 -3.8145 4.4269 C.2 1 noname 0.0291 22 O4 0.9123 -2.2752 3.2008 O.3 1 noname -0.3185 23 N3 -1.2089 4.2429 -1.2673 N.2 1 noname -0.2518 24 C16 -1.6178 4.1633 1.1359 C.2 1 noname -0.0243 25 O5 -3.3476 -4.3536 5.5829 O.3 1 noname -0.2737 26 C17 -1.4353 4.8936 -0.0714 C.2 1 noname -0.0025 27 C18 -2.5359 -3.9186 6.6638 C.3 1 noname 0.0423 28 H1 -0.2916 1.2659 1.9532 H 1 noname 0.0582 29 H2 -0.2428 0.4513 -0.8781 H 1 noname 0.0496 30 H3 -2.1190 0.2725 -0.7674 H 1 noname 0.0496 31 H4 -3.3523 -1.0741 2.3939 H 1 noname 0.0640 32 H5 -0.7067 -4.5659 1.8562 H 1 noname 0.0640 33 H6 1.8787 -0.6463 1.1137 H 1 noname 0.0318 34 H7 -4.1264 -2.0066 4.6098 H 1 noname 0.0650 35 H8 -1.6097 -5.5520 4.0075 H 1 noname 0.0650 36 H9 -0.0583 -1.6196 4.7707 H 1 noname 0.1641 37 H10 2.7778 -0.0903 3.1619 H 1 noname 0.0234 38 H11 3.2219 1.3808 2.2638 H 1 noname 0.0234 39 H12 1.7881 1.3808 3.3186 H 1 noname 0.0234 40 H13 1.7421 0.8031 -0.6301 H 1 noname 0.0234 41 H14 0.7518 1.9610 0.2902 H 1 noname 0.0234 42 H15 2.5222 1.9610 0.4741 H 1 noname 0.0234 43 H16 -0.9532 2.4339 -2.3729 H 1 noname 0.0842 44 H17 -1.7101 2.1529 1.9213 H 1 noname 0.0627 45 H18 1.3490 -2.8458 3.8375 H 1 noname 0.2380 46 H19 -1.7927 4.6581 2.0912 H 1 noname 0.0638 47 H20 -1.4699 5.9830 -0.0804 H 1 noname 0.0839 48 H21 -2.1392 -4.7856 7.1921 H 1 noname 0.0535 49 H22 -1.7111 -3.3182 6.2801 H 1 noname 0.0535 50 H23 -3.1344 -3.3182 7.3489 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 17 1 17 11 18 1 18 12 19 2 19 12 20 1 20 13 21 2 21 14 21 1 22 16 22 1 23 19 23 1 24 20 24 2 25 21 25 1 26 23 26 2 27 24 26 1 28 25 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 11 33 1 35 13 34 1 36 14 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 22 45 1 47 24 46 1 48 26 47 1 49 27 48 1 50 27 49 1 51 27 50 1 @SUBSTRUCTURE 1 noname 1