@MOLECULE 50342301 33 35 1 SMALL USER_CHARGES @ATOM 1 S1 2.1608 0.2404 -0.0253 S.3 1 noname -0.2142 2 C1 0.4947 0.0066 0.4842 C.2 1 noname 0.0150 3 C2 2.0189 1.8486 -0.7304 C.2 1 noname 0.0236 4 C3 -0.1436 1.2554 0.1966 C.2 1 noname -0.0101 5 C4 -0.1310 -1.1049 1.0946 C.2 1 noname -0.0233 6 C5 0.6918 2.2312 -0.4317 C.2 1 noname -0.0043 7 C6 -1.5344 1.3916 0.5305 C.2 1 noname -0.0390 8 C7 -1.5040 -0.9253 1.4347 C.2 1 noname -0.0506 9 C8 0.3297 3.6522 -0.7051 C.3 1 noname 0.0482 10 C9 -2.1967 0.2947 1.1579 C.2 1 noname -0.0546 11 C10 0.5429 4.5180 0.4624 C.2 1 noname 0.1355 12 O1 1.2937 4.1505 1.3939 O.2 1 noname -0.2738 13 N1 -0.0556 5.7173 0.5261 N.3 1 noname -0.1109 14 C11 -0.2480 6.5091 1.6134 C.2 1 noname 0.0902 15 S2 -0.6233 8.2161 1.4936 S.3 1 noname -0.1801 16 C12 -0.3407 6.2683 3.0111 C.2 1 noname 0.0390 17 C13 -1.0160 8.5789 3.1669 C.2 1 noname 0.0219 18 C14 -0.1901 5.0998 3.7161 C.2 1 noname 0.0210 19 C15 -0.7383 7.3712 3.8032 C.2 1 noname 0.0089 20 O2 -0.7126 4.0449 3.3952 O.2 1 noname -0.2949 21 N2 0.5729 5.1190 4.8175 N.3 1 noname -0.0860 22 H1 2.6719 2.5238 -1.2834 H 1 noname 0.0742 23 H2 0.4062 -2.0331 1.2890 H 1 noname 0.0637 24 H3 -2.0774 2.3110 0.3118 H 1 noname 0.0629 25 H4 -2.0382 -1.7425 1.9192 H 1 noname 0.0623 26 H5 1.0225 4.0056 -1.4687 H 1 noname 0.0411 27 H6 -0.7436 3.6661 -0.8945 H 1 noname 0.0411 28 H7 -3.2480 0.3903 1.4298 H 1 noname 0.0622 29 H8 -0.4049 6.0679 -0.3544 H 1 noname 0.1379 30 H9 -1.3817 9.4358 3.7327 H 1 noname 0.0740 31 H10 -0.8293 7.2917 4.8864 H 1 noname 0.0640 32 H11 1.5794 5.1262 4.7345 H 1 noname 0.1274 33 H12 0.1414 5.1262 5.7307 H 1 noname 0.1274 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 2 9 6 9 1 10 7 10 2 11 8 10 1 12 9 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 14 16 2 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 2 23 18 21 1 24 3 22 1 25 5 23 1 26 7 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 13 29 1 32 17 30 1 33 19 31 1 34 21 32 1 35 21 33 1 @SUBSTRUCTURE 1 noname 1