@MOLECULE DB02639 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -7.3890 4.7590 3.4187 O.2 1 noname -0.2567 2 C1 -7.6612 3.7620 2.7155 C.2 1 noname 0.1123 3 O2 -6.7055 2.7934 2.4806 O.3 1 noname -0.1489 4 C2 -8.9511 3.6160 2.1534 C.2 1 noname 0.0700 5 C3 -6.9462 1.6772 1.7089 C.2 1 noname 0.0272 6 C4 -9.2486 2.4486 1.4117 C.2 1 noname 0.0080 7 C5 -8.2759 1.4421 1.1947 C.2 1 noname -0.0109 8 C6 -5.9092 0.7600 1.4187 C.2 1 noname 0.0170 9 C7 -10.5885 2.2774 0.8575 C.3 1 noname -0.0389 10 C8 -8.6238 0.2838 0.4519 C.2 1 noname -0.0270 11 C9 -6.2774 -0.4460 0.7513 C.2 1 noname 0.0137 12 C10 -7.5925 -0.6606 0.2317 C.2 1 noname -0.0266 13 O3 -5.3713 -1.4851 0.7419 O.3 1 noname -0.2506 14 C11 -5.4724 -2.3846 1.9007 C.3 1 noname 0.1922 15 O4 -4.6110 -3.5623 1.6641 O.3 1 noname -0.3409 16 C12 -5.2586 -1.6597 3.2858 C.3 1 noname 0.1338 17 C13 -3.9107 -4.1931 2.7881 C.3 1 noname 0.1124 18 O5 -5.6989 -0.3132 3.1883 O.3 1 noname -0.3849 19 C14 -3.7465 -1.6856 3.5798 C.3 1 noname 0.1134 20 C15 -3.2516 -3.1540 3.7528 C.3 1 noname 0.1112 21 C16 -4.8902 -5.0680 3.5730 C.3 1 noname 0.0722 22 O6 -3.4827 -0.9540 4.7679 O.3 1 noname -0.3873 23 O7 -1.8402 -3.1985 3.6037 O.3 1 noname -0.3874 24 O8 -5.4162 -6.0731 2.7189 O.3 1 noname -0.3934 25 H1 -9.7046 4.3917 2.2897 H 1 noname 0.0689 26 H2 -4.8766 0.9723 1.6959 H 1 noname 0.0678 27 H3 -11.3088 2.1854 1.6703 H 1 noname 0.0280 28 H4 -10.8412 3.1424 0.2442 H 1 noname 0.0280 29 H5 -10.6156 1.3768 0.2442 H 1 noname 0.0280 30 H6 -9.6326 0.1274 0.0698 H 1 noname 0.0630 31 H7 -7.8128 -1.5604 -0.3427 H 1 noname 0.0650 32 H8 -6.4914 -2.7716 1.9095 H 1 noname 0.0956 33 H9 -5.8497 -2.0701 4.1046 H 1 noname 0.0682 34 H10 -3.1366 -4.7961 2.3135 H 1 noname 0.0657 35 H11 -5.8175 0.0493 4.0693 H 1 noname 0.2108 36 H12 -3.1942 -1.1645 2.7977 H 1 noname 0.0658 37 H13 -3.4569 -3.4605 4.7785 H 1 noname 0.0657 38 H14 -4.3272 -5.6022 4.3383 H 1 noname 0.0591 39 H15 -5.7431 -4.4506 3.8550 H 1 noname 0.0591 40 H16 -3.3222 -1.5650 5.4909 H 1 noname 0.2106 41 H17 -1.4271 -3.2115 4.4702 H 1 noname 0.2106 42 H18 -5.7872 -6.7819 3.2495 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 8 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 14 13 1 16 14 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 1 22 17 21 1 23 19 22 1 24 19 20 1 25 20 23 1 26 21 24 1 27 4 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 12 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1