@MOLECULE 57333099 32 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5500 -2.4538 -1.2494 O.3 1 noname -0.3866 2 O2 -2.5452 0.0637 2.0559 O.3 1 noname -0.2765 3 O3 -3.0648 2.1046 -3.1169 O.3 1 noname -0.2790 4 N1 1.3660 -2.2197 -0.4245 N.3 1 noname -0.3254 5 C1 -0.9858 -1.4061 -0.4528 C.3 1 noname 0.0965 6 C2 0.5091 -1.0789 -0.7656 C.3 1 noname 0.0318 7 C3 -1.9127 -0.2205 -0.4603 C.2 1 noname -0.0017 8 C4 0.8807 -0.7055 -2.2170 C.3 1 noname -0.0471 9 C5 -2.5426 0.3851 0.6935 C.2 1 noname 0.0008 10 C6 -2.1588 0.3524 -1.7417 C.2 1 noname -0.0074 11 C7 -2.9195 1.5260 -1.8987 C.2 1 noname -0.0086 12 C8 -3.3458 1.5382 0.4871 C.2 1 noname -0.0168 13 C9 -3.5306 2.1148 -0.7770 C.2 1 noname -0.0193 14 C10 -1.8747 -1.0188 2.7082 C.3 1 noname 0.0423 15 C11 -2.0210 3.0454 -3.3216 C.3 1 noname 0.0423 16 H1 -0.9424 -1.8556 0.5112 H 1 noname 0.0669 17 H2 0.8225 -0.2539 -0.1314 H 1 noname 0.0490 18 H3 0.2771 0.1428 -2.5398 H 1 noname 0.0247 19 H4 0.6906 -1.5565 -2.8711 H 1 noname 0.0247 20 H5 1.9366 -0.4393 -2.2647 H 1 noname 0.0247 21 H6 -1.7803 -0.0831 -2.5810 H 1 noname 0.0654 22 H7 1.0825 -3.0345 -0.9724 H 1 noname 0.1187 23 H8 1.2732 -2.4298 0.5714 H 1 noname 0.1187 24 H9 -3.8249 1.9614 1.2942 H 1 noname 0.0651 25 H10 -1.0439 -3.2809 -1.1072 H 1 noname 0.2109 26 H11 -4.1163 2.9555 -0.8695 H 1 noname 0.0651 27 H12 -2.0840 -0.9844 3.7774 H 1 noname 0.0535 28 H13 -2.2287 -1.9649 2.2989 H 1 noname 0.0535 29 H14 -0.8004 -0.9317 2.5453 H 1 noname 0.0535 30 H15 -2.1378 3.5104 -4.3005 H 1 noname 0.0535 31 H16 -2.0657 3.8117 -2.5477 H 1 noname 0.0535 32 H17 -1.0584 2.5363 -3.2736 H 1 noname 0.0535 @BOND 1 5 1 1 2 1 25 1 3 2 9 1 4 2 14 1 5 3 11 1 6 3 15 1 7 6 4 1 8 4 22 1 9 4 23 1 10 5 6 1 11 5 7 1 12 5 16 1 13 6 8 1 14 6 17 1 15 7 9 2 16 7 10 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 12 1 21 10 11 2 22 10 21 1 23 11 13 1 24 12 13 2 25 12 24 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @SUBSTRUCTURE 1 noname 1