@MOLECULE 71753034 31 32 1 SMALL USER_CHARGES @ATOM 1 S1 0.4889 -2.1546 0.0852 S 1 noname 0.0448 2 O1 0.7127 0.2173 -3.6269 O.3 1 noname -0.2925 3 O2 0.8886 -3.0321 1.3495 O.2 1 noname -0.1608 4 O3 -0.4987 -2.9840 -0.8448 O.2 1 noname -0.1608 5 N1 0.7594 -0.8565 -2.8716 N.2 1 noname -0.1208 6 N2 -0.2576 -0.7775 0.5874 N.2 1 noname -0.1012 7 N3 -1.8902 0.2492 1.7243 N.3 1 noname -0.1193 8 C1 1.9715 -1.7292 -0.8427 C.3 1 noname 0.1233 9 C2 1.6415 -0.7322 -1.8569 C.2 1 noname 0.0898 10 C3 2.1685 0.5485 -1.9843 C.2 1 noname 0.0500 11 C4 1.5607 1.1297 -3.1058 C.2 1 noname 0.0770 12 C5 3.0372 1.2798 -1.1199 C.2 1 noname -0.0189 13 C6 1.7642 2.5037 -3.4549 C.2 1 noname 0.0093 14 C7 3.2295 2.6596 -1.4377 C.2 1 noname -0.0494 15 C8 2.6024 3.2589 -2.5808 C.2 1 noname -0.0407 16 C9 -1.2957 -0.8475 1.3243 C.2 1 noname -0.0144 17 C10 -3.2198 0.2610 1.2549 C.3 1 noname -0.0079 18 C11 -1.8888 0.2975 3.1334 C.3 1 noname -0.0079 19 H1 2.3662 -2.6227 -1.3265 H 1 noname 0.0551 20 H2 2.7209 -1.3226 -0.1637 H 1 noname 0.0551 21 H3 3.4951 0.8422 -0.3204 H 1 noname 0.0630 22 H4 1.3344 2.9190 -4.2814 H 1 noname 0.0651 23 H5 3.8256 3.2310 -0.8389 H 1 noname 0.0622 24 H6 2.7595 4.2482 -2.7732 H 1 noname 0.0623 25 H7 -1.6525 -1.7306 1.5942 H 1 noname 0.0986 26 H8 -3.7144 1.1735 1.5877 H 1 noname 0.0398 27 H9 -3.7518 -0.6050 1.6487 H 1 noname 0.0398 28 H10 -3.2209 0.2237 0.1655 H 1 noname 0.0398 29 H11 -2.3835 1.2100 3.4662 H 1 noname 0.0398 30 H12 -2.4209 -0.5686 3.5272 H 1 noname 0.0398 31 H13 -0.8610 0.2883 3.4963 H 1 noname 0.0398 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 8 1 5 2 5 1 6 2 11 1 7 5 9 2 8 6 16 2 9 7 16 1 10 7 17 1 11 7 18 1 12 8 9 1 13 8 19 1 14 8 20 1 15 9 10 1 16 10 11 1 17 10 12 2 18 11 13 2 19 12 14 1 20 12 21 1 21 13 15 1 22 13 22 1 23 14 15 2 24 14 23 1 25 15 24 1 26 16 25 1 27 17 26 1 28 17 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @SUBSTRUCTURE 1 noname 1