@MOLECULE DB04295 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0273 -5.0348 0.1625 O.3 1 noname -0.3450 2 C1 -3.8852 -3.5927 -0.0902 C.3 1 noname 0.1813 3 C2 -2.9924 -5.7269 0.9177 C.3 1 noname 0.1119 4 N1 -5.1631 -3.0349 -0.0587 N.2 1 noname -0.1601 5 C3 -2.9484 -2.7977 0.9095 C.3 1 noname 0.1292 6 C4 -2.5365 -4.9849 2.2143 C.3 1 noname 0.1111 7 C5 -3.4779 -7.1323 1.2784 C.3 1 noname 0.0722 8 C6 -5.3192 -1.8273 -0.4508 C.2 1 noname 0.0766 9 O2 -1.6244 -2.7703 0.3969 O.3 1 noname -0.3854 10 C7 -2.9520 -3.4875 2.2813 C.3 1 noname 0.1129 11 O3 -1.1270 -5.0915 2.3499 O.3 1 noname -0.3874 12 O4 -3.7597 -7.8554 0.0893 O.3 1 noname -0.3934 13 O5 -4.3124 -1.1766 -1.0034 O.3 1 noname -0.2271 14 N2 -6.4219 -1.2666 -0.3106 N.2 1 noname -0.1458 15 O6 -4.2435 -3.3801 2.8617 O.3 1 noname -0.3873 16 C8 -6.5175 -0.0321 -0.6033 C.2 1 noname 0.0302 17 O7 -5.4573 0.6355 -1.0188 O.3 1 noname -0.2562 18 C9 -7.7188 0.5962 -0.4857 C.2 1 noname -0.0171 19 C10 -7.7552 1.9754 -0.8930 C.2 1 noname -0.0227 20 C11 -8.9079 -0.0948 -0.0301 C.2 1 noname -0.0227 21 C12 -9.0004 2.6651 -0.8428 C.2 1 noname -0.0488 22 C13 -10.1454 0.6055 0.0140 C.2 1 noname -0.0488 23 C14 -10.1652 1.9720 -0.3921 C.2 1 noname -0.0466 24 H1 -3.5023 -3.5218 -1.1082 H 1 noname 0.0894 25 H2 -2.1610 -5.7494 0.2132 H 1 noname 0.0657 26 H3 -3.2246 -1.7481 1.0107 H 1 noname 0.0677 27 H4 -2.9612 -5.4969 3.0778 H 1 noname 0.0657 28 H5 -2.6526 -7.6632 1.7529 H 1 noname 0.0591 29 H6 -4.4333 -7.0374 1.7944 H 1 noname 0.0591 30 H7 -0.9994 -2.7573 1.1255 H 1 noname 0.2107 31 H8 -2.2776 -2.9462 2.9448 H 1 noname 0.0657 32 H9 -0.8956 -5.1090 3.2815 H 1 noname 0.2106 33 H10 -3.7170 -8.7974 0.2698 H 1 noname 0.2101 34 H11 -3.7502 -0.8131 -0.3154 H 1 noname 0.2215 35 H12 -4.1659 -3.3866 3.8185 H 1 noname 0.2106 36 H13 -4.9591 0.9491 -0.2605 H 1 noname 0.2199 37 H14 -6.8559 2.4886 -1.2335 H 1 noname 0.0630 38 H15 -8.8715 -1.1395 0.2788 H 1 noname 0.0630 39 H16 -9.0611 3.7105 -1.1455 H 1 noname 0.0622 40 H17 -11.0550 0.1078 0.3503 H 1 noname 0.0622 41 H18 -11.1124 2.5103 -0.3564 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 14 16 2 17 16 17 1 18 16 18 1 19 18 19 2 20 18 20 1 21 19 21 1 22 20 22 2 23 21 23 2 24 22 23 1 25 2 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 15 35 1 37 17 36 1 38 19 37 1 39 20 38 1 40 21 39 1 41 22 40 1 42 23 41 1 @SUBSTRUCTURE 1 noname 1