@MOLECULE DB04688 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8706 -0.9750 1.4164 O.2 1 noname -0.2520 2 C1 -0.8170 -0.9361 0.7448 C.2 1 noname 0.1427 3 O2 0.3099 -1.5049 1.2233 O.3 1 noname -0.2076 4 C2 -0.8052 -0.2754 -0.5571 C.3 1 noname 0.0865 5 C3 0.5322 -1.5710 2.6243 C.3 1 noname 0.0453 6 C4 -0.4002 -1.3183 -1.6735 C.3 1 noname 0.0693 7 C5 0.1235 0.9900 -0.4937 C.3 1 noname 0.0243 8 O3 -0.7363 -2.6286 -1.2415 O.3 1 noname -0.3920 9 C6 1.1052 -1.2865 -2.1294 C.3 1 noname -0.0104 10 N1 1.5223 0.5124 -0.4375 N.3 1 noname -0.2994 11 C7 0.1215 1.8460 -1.7738 C.3 1 noname -0.0351 12 C8 1.8363 0.0810 -1.8198 C.3 1 noname 0.0122 13 C9 2.4004 1.6190 -0.0610 C.3 1 noname -0.0127 14 C10 1.3248 1.2986 -2.6056 C.3 1 noname -0.0359 15 H1 -1.8237 0.0622 -0.7489 H 1 noname 0.0452 16 H2 0.5816 -2.6144 2.9355 H 1 noname 0.0536 17 H3 1.4718 -1.0746 2.8668 H 1 noname 0.0536 18 H4 -0.2861 -1.0746 3.1458 H 1 noname 0.0536 19 H5 -1.0155 -1.1287 -2.5530 H 1 noname 0.0609 20 H6 -0.1893 1.5826 0.3660 H 1 noname 0.0476 21 H7 -0.7437 -2.6572 -0.2819 H 1 noname 0.2104 22 H8 1.6127 -2.0404 -1.5275 H 1 noname 0.0309 23 H9 1.0875 -1.3775 -3.2154 H 1 noname 0.0309 24 H10 -0.7957 1.6232 -2.3190 H 1 noname 0.0283 25 H11 0.3485 2.8723 -1.4855 H 1 noname 0.0283 26 H12 2.8917 -0.1098 -2.0144 H 1 noname 0.0468 27 H13 2.4542 1.6868 1.0256 H 1 noname 0.0394 28 H14 3.3981 1.4446 -0.4640 H 1 noname 0.0394 29 H15 2.0037 2.5509 -0.4640 H 1 noname 0.0394 30 H16 0.9372 0.9340 -3.5568 H 1 noname 0.0283 31 H17 2.1131 2.0513 -2.5908 H 1 noname 0.0283 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 9 12 1 12 10 13 1 13 12 10 1 14 11 14 1 15 12 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 @SUBSTRUCTURE 1 noname 1