@MOLECULE DB01428 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3007 -1.7303 -1.5318 O.2 1 noname -0.2952 2 C1 -0.9213 -1.0463 -0.5567 C.2 1 noname 0.0662 3 C2 0.2331 -0.2783 -0.6536 C.2 1 noname -0.0044 4 C3 -1.6540 -1.0538 0.6245 C.2 1 noname -0.0165 5 C4 1.0018 -0.0331 0.4783 C.2 1 noname 0.0453 6 C5 0.6189 0.2446 -1.8823 C.2 1 noname -0.0019 7 C6 -2.8085 -1.8218 0.7214 C.2 1 noname -0.0186 8 C7 -1.2322 -0.2932 1.7088 C.2 1 noname -0.0186 9 O2 0.6272 -0.5410 1.6717 O.3 1 noname -0.2768 10 C8 2.1563 0.7349 0.3814 C.2 1 noname 0.0082 11 C9 1.7734 1.0127 -1.9793 C.2 1 noname -0.0307 12 C10 -3.5412 -1.8293 1.9026 C.2 1 noname -0.0476 13 C11 -1.9649 -0.3006 2.8900 C.2 1 noname -0.0476 14 C12 2.5421 1.2578 -0.8474 C.2 1 noname 0.0244 15 C13 -3.1194 -1.0687 2.9869 C.2 1 noname -0.0419 16 O3 3.6633 2.0038 -0.9415 O.3 1 noname -0.2737 17 C14 3.3419 3.3704 -0.7286 C.3 1 noname 0.0423 18 H1 0.0161 0.0524 -2.7699 H 1 noname 0.0632 19 H2 -3.1393 -2.4183 -0.1288 H 1 noname 0.0630 20 H3 -0.3269 0.3091 1.6328 H 1 noname 0.0630 21 H4 0.6403 -1.5000 1.6297 H 1 noname 0.2182 22 H5 2.7591 0.9272 1.2689 H 1 noname 0.0677 23 H6 2.0759 1.4227 -2.9428 H 1 noname 0.0650 24 H7 -4.4465 -2.4316 1.9786 H 1 noname 0.0622 25 H8 -1.6341 0.2958 3.7403 H 1 noname 0.0622 26 H9 -3.6939 -1.0745 3.9132 H 1 noname 0.0622 27 H10 3.2949 3.5701 0.3419 H 1 noname 0.0535 28 H11 4.1084 3.9989 -1.1821 H 1 noname 0.0535 29 H12 2.3757 3.5913 -1.1821 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 7 12 1 12 8 13 2 13 10 14 2 14 11 14 1 15 12 15 2 16 13 15 1 17 14 16 1 18 16 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 15 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @SUBSTRUCTURE 1 noname 1