@MOLECULE DB01766 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 5.8767 2.4413 1.5372 O.2 1 noname -0.2495 2 C1 5.3111 2.4756 0.4230 C.2 1 noname 0.1438 3 O2 6.0476 2.5545 -0.7056 O.3 1 noname -0.2139 4 C2 3.8541 2.4306 0.3423 C.3 1 noname 0.0953 5 N1 3.3647 3.6414 -0.3149 N.3 1 noname -0.3191 6 C3 3.4257 1.2035 -0.4650 C.3 1 noname -0.0030 7 C4 1.9687 1.1584 -0.5457 C.2 1 noname -0.0488 8 C5 1.2392 0.4844 0.4268 C.2 1 noname -0.0422 9 C6 1.3109 1.7895 -1.5950 C.2 1 noname -0.0514 10 C7 -0.1480 0.4415 0.3499 C.2 1 noname -0.0394 11 C8 -0.0763 1.7466 -1.6719 C.2 1 noname -0.0459 12 C9 -0.8058 1.0726 -0.6994 C.2 1 noname -0.0404 13 C10 -0.8774 -0.2325 1.3224 C.2 1 noname -0.0474 14 C11 -2.1930 1.0297 -0.7763 C.2 1 noname -0.0476 15 C12 -2.2646 -0.2754 1.2455 C.2 1 noname -0.0569 16 C13 -2.9224 0.3557 0.1962 C.2 1 noname -0.0570 17 H1 6.2510 1.6696 -1.0174 H 1 noname 0.2213 18 H2 3.4583 2.4094 1.3577 H 1 noname 0.0575 19 H3 4.0066 4.3874 -0.5419 H 1 noname 0.1191 20 H4 2.3847 3.7319 -0.5419 H 1 noname 0.1191 21 H5 3.7784 1.3423 -1.4870 H 1 noname 0.0337 22 H6 3.7222 0.3188 0.0985 H 1 noname 0.0337 23 H7 1.7550 -0.0105 1.2497 H 1 noname 0.0632 24 H8 1.8829 2.3181 -2.3576 H 1 noname 0.0625 25 H9 -0.5921 2.2415 -2.4948 H 1 noname 0.0629 26 H10 -0.3616 -0.7274 2.1453 H 1 noname 0.0629 27 H11 -2.7088 1.5246 -1.5992 H 1 noname 0.0629 28 H12 -2.8366 -0.8040 2.0081 H 1 noname 0.0622 29 H13 -4.0102 0.3220 0.1359 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 12 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 16 2 18 3 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 8 23 1 25 9 24 1 26 11 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1