@MOLECULE DB01441 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9576 -3.3807 0.4780 O.3 1 noname -0.2765 2 C1 -0.4713 -2.1252 0.5772 C.2 1 noname 0.0091 3 C2 0.0334 -4.2293 -0.0826 C.3 1 noname 0.0423 4 C3 -0.6446 -1.2113 -0.5155 C.2 1 noname -0.0056 5 C4 0.2123 -1.7234 1.7752 C.2 1 noname -0.0159 6 C5 -0.1358 0.1057 -0.3471 C.2 1 noname -0.0257 7 C6 0.7211 -0.3886 1.9235 C.2 1 noname -0.0328 8 C7 0.5092 0.5099 0.8397 C.2 1 noname -0.0964 9 C8 -0.0977 1.1712 -1.2328 C.2 1 noname -0.0457 10 N1 0.9020 1.7823 0.6852 N.3 1 noname -0.0877 11 C9 0.5594 2.1973 -0.5517 C.2 1 noname -0.1274 12 C10 -0.6320 1.2117 -2.5909 C.3 1 noname 0.0214 13 C11 -2.0829 1.6961 -2.5539 C.3 1 noname 0.0029 14 N2 -2.6179 1.7367 -3.9139 N.3 1 noname -0.2981 15 C12 -4.0042 2.1995 -3.8786 C.3 1 noname 0.0042 16 C13 -2.5660 0.3975 -4.4982 C.3 1 noname 0.0042 17 C14 -4.0586 3.6010 -3.2671 C.3 1 noname -0.0498 18 C15 -4.5642 2.2420 -5.3018 C.3 1 noname -0.0498 19 C16 -3.4025 -0.5620 -3.6495 C.3 1 noname -0.0498 20 C17 -1.1151 -0.0869 -4.5352 C.3 1 noname -0.0498 21 H1 0.5952 -4.7102 0.7182 H 1 noname 0.0535 22 H2 -0.4459 -4.9905 -0.6981 H 1 noname 0.0535 23 H3 0.7118 -3.6384 -0.6981 H 1 noname 0.0535 24 H4 -1.1438 -1.5063 -1.4385 H 1 noname 0.0657 25 H5 0.3469 -2.4419 2.5837 H 1 noname 0.0650 26 H6 1.2474 -0.0700 2.8233 H 1 noname 0.0643 27 H7 1.3768 2.3358 1.3839 H 1 noname 0.1522 28 H8 0.7769 3.1938 -0.9361 H 1 noname 0.0792 29 H9 -0.0473 1.9637 -3.1207 H 1 noname 0.0329 30 H10 -0.6384 0.1796 -2.9414 H 1 noname 0.0329 31 H11 -2.6672 0.9440 -2.0238 H 1 noname 0.0434 32 H12 -2.0761 2.7280 -2.2030 H 1 noname 0.0434 33 H13 -4.5621 1.4907 -3.2666 H 1 noname 0.0461 34 H14 -2.9722 0.4732 -5.5068 H 1 noname 0.0461 35 H15 -4.0556 3.5234 -2.1798 H 1 noname 0.0246 36 H16 -3.1902 4.1735 -3.5929 H 1 noname 0.0246 37 H17 -4.9688 4.1045 -3.5929 H 1 noname 0.0246 38 H18 -4.7076 1.2249 -5.6663 H 1 noname 0.0246 39 H19 -5.5201 2.7658 -5.3007 H 1 noname 0.0246 40 H20 -3.8637 2.7658 -5.9523 H 1 noname 0.0246 41 H21 -3.2266 -0.3602 -2.5929 H 1 noname 0.0246 42 H22 -4.4593 -0.4199 -3.8754 H 1 noname 0.0246 43 H23 -3.1177 -1.5896 -3.8754 H 1 noname 0.0246 44 H24 -0.7470 -0.2097 -3.5166 H 1 noname 0.0246 45 H25 -1.0642 -1.0421 -5.0576 H 1 noname 0.0246 46 H26 -0.5005 0.6462 -5.0576 H 1 noname 0.0246 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 11 1 14 12 13 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 20 46 1 @SUBSTRUCTURE 1 noname 1