@MOLECULE 71312816 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 3.2146 3.7687 0.5127 O.3 1 noname -0.2077 2 O2 2.1527 -1.2378 0.2106 O.3 1 noname -0.2779 3 O3 1.6485 4.5669 -0.9070 O.2 1 noname -0.2582 4 O4 -2.4209 -2.5509 0.3672 O.2 1 noname -0.2771 5 N1 -0.6644 -1.2356 -0.0803 N.3 1 noname -0.1291 6 C1 0.0646 -0.0832 -0.1910 C.2 1 noname 0.0272 7 C2 1.5020 2.3543 -0.2258 C.2 1 noname 0.0029 8 C3 1.4766 -0.0816 0.0019 C.2 1 noname 0.0377 9 C4 2.1934 1.1378 -0.0138 C.2 1 noname 0.0282 10 C5 -0.5812 1.1346 -0.5143 C.2 1 noname -0.0108 11 C6 0.1054 2.3448 -0.4050 C.2 1 noname -0.0104 12 C7 2.1148 3.6048 -0.2528 C.2 1 noname 0.0881 13 C8 3.6099 5.0477 0.9964 C.3 1 noname 0.0539 14 C9 -1.9336 -1.4070 0.4177 C.2 1 noname 0.1285 15 C10 4.9354 4.8965 1.7400 C.3 1 noname -0.0409 16 C11 -2.8269 -0.4195 1.0575 C.3 1 noname 0.0098 17 H1 3.2286 1.1295 0.1128 H 1 noname 0.0659 18 H2 -1.5512 1.1654 -0.8171 H 1 noname 0.0640 19 H3 -0.4252 3.2225 -0.4650 H 1 noname 0.0631 20 H4 -0.2142 -2.0320 -0.3587 H 1 noname 0.1371 21 H5 2.8230 5.3881 1.6771 H 1 noname 0.0570 22 H6 3.7106 5.7398 0.1561 H 1 noname 0.0570 23 H7 5.2085 5.8701 2.1314 H 1 noname 0.0254 24 H8 4.8247 4.1837 2.5599 H 1 noname 0.0254 25 H9 5.7029 4.5416 1.0508 H 1 noname 0.0254 26 H10 3.1140 -1.0207 0.2741 H 1 noname 0.2182 27 H11 -3.2135 0.3066 0.3192 H 1 noname 0.0324 28 H12 -3.6620 -0.9371 1.5295 H 1 noname 0.0324 29 H13 -2.2499 0.1716 1.7687 H 1 noname 0.0324 @BOND 1 1 12 1 2 1 13 1 3 2 8 1 4 2 26 1 5 3 12 2 6 4 14 2 7 5 6 1 8 5 14 1 9 5 20 1 10 6 8 2 11 6 10 1 12 7 9 2 13 7 11 1 14 7 12 1 15 8 9 1 16 9 17 1 17 10 11 2 18 10 18 1 19 11 19 1 20 13 15 1 21 13 21 1 22 13 22 1 23 14 16 1 24 15 23 1 25 15 24 1 26 15 25 1 27 16 27 1 28 16 28 1 29 16 29 1 @SUBSTRUCTURE 1 noname 1