@MOLECULE 92261439 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 0.6310 -4.5001 0.7475 O.3 1 noname -0.2642 2 O2 1.2962 -6.2599 -1.3701 O.3 1 noname -0.3875 3 O3 3.2690 -2.4887 -0.5351 O.3 1 noname -0.3853 4 O4 1.1323 -2.6931 5.2447 O.3 1 noname -0.1493 5 O5 1.3844 -1.7987 7.2981 O.2 1 noname -0.2570 6 C1 1.1672 -4.0020 -0.5079 C.3 1 noname 0.1224 7 C2 2.0787 -5.0764 -1.1890 C.3 1 noname 0.0888 8 C3 1.8541 -2.6136 -0.2952 C.3 1 noname 0.1111 9 C4 1.7092 -2.5196 1.1359 C.2 1 noname -0.0104 10 C5 1.0191 -3.5971 1.6760 C.2 1 noname 0.0244 11 C6 2.5303 -4.6057 -2.6108 C.3 1 noname -0.0337 12 C7 3.2561 -5.5465 -0.2559 C.3 1 noname -0.0337 13 C8 2.2424 -1.5120 1.9415 C.2 1 noname -0.0158 14 C9 0.8232 -3.6868 3.0688 C.2 1 noname 0.0179 15 C10 2.0527 -1.5792 3.3311 C.2 1 noname -0.0102 16 C11 1.3334 -2.6645 3.8966 C.2 1 noname 0.0260 17 C12 2.5588 -0.5700 4.1687 C.2 1 noname 0.0030 18 C13 2.3300 -0.6345 5.5438 C.2 1 noname 0.0661 19 C14 1.6036 -1.7170 6.0704 C.2 1 noname 0.1110 20 H1 0.2643 -3.8414 -1.1238 H 1 noname 0.0670 21 H2 1.3390 -1.8261 -0.8161 H 1 noname 0.0681 22 H3 3.9976 -4.7565 -0.0374 H 1 noname 0.0260 23 H4 2.8691 -5.8935 0.7154 H 1 noname 0.0260 24 H5 3.1166 -3.6733 -2.5894 H 1 noname 0.0260 25 H6 1.6556 -4.4347 -3.2414 H 1 noname 0.0260 26 H7 3.1361 -5.3802 -3.0658 H 1 noname 0.0260 27 H8 3.7959 -6.3605 -0.7145 H 1 noname 0.0260 28 H9 2.7895 -0.7657 1.5090 H 1 noname 0.0634 29 H10 0.3092 -4.4772 3.4655 H 1 noname 0.0678 30 H11 0.5551 -6.0502 -1.9666 H 1 noname 0.2109 31 H12 3.6905 -3.0231 0.1335 H 1 noname 0.2110 32 H13 3.0840 0.2176 3.7743 H 1 noname 0.0632 33 H14 2.6911 0.1057 6.1486 H 1 noname 0.0686 @BOND 1 1 6 1 2 1 10 1 3 2 7 1 4 2 30 1 5 8 3 1 6 3 31 1 7 4 16 1 8 4 19 1 9 5 19 2 10 6 7 1 11 6 8 1 12 6 20 1 13 7 11 1 14 7 12 1 15 8 9 1 16 8 21 1 17 9 10 2 18 9 13 1 19 10 14 1 20 11 24 1 21 11 25 1 22 11 26 1 23 12 22 1 24 12 23 1 25 12 27 1 26 13 15 2 27 13 28 1 28 14 16 2 29 14 29 1 30 15 16 1 31 15 17 1 32 17 18 2 33 17 32 1 34 18 19 1 35 18 33 1 @SUBSTRUCTURE 1 noname 1