@MOLECULE DB01288 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2529 0.5458 0.6032 O.3 1 noname -0.2840 2 C1 -1.9801 0.8897 0.3130 C.2 1 noname 0.0102 3 C2 -0.9662 -0.0566 0.4054 C.2 1 noname -0.0045 4 C3 -1.6835 2.1901 -0.0782 C.2 1 noname -0.0320 5 C4 0.3443 0.2975 0.1065 C.2 1 noname 0.0102 6 C5 -0.3730 2.5442 -0.3771 C.2 1 noname -0.0238 7 O2 1.3291 -0.6216 0.1962 O.3 1 noname -0.2840 8 C6 0.6409 1.5979 -0.2847 C.2 1 noname -0.0320 9 C7 -0.0615 3.9101 -0.7880 C.3 1 noname 0.0917 10 O3 -1.1799 4.4685 -1.4615 O.3 1 noname -0.3870 11 C8 0.2630 4.7528 0.4471 C.3 1 noname 0.0258 12 N1 0.5749 6.1206 0.0357 N.3 1 noname -0.3109 13 C9 0.8849 6.9259 1.2159 C.3 1 noname 0.0081 14 C10 1.2114 8.3573 0.7853 C.3 1 noname 0.0124 15 C11 -0.3222 6.9388 2.1559 C.3 1 noname -0.0494 16 C12 2.3633 8.3449 -0.1117 C.2 1 noname -0.0682 17 C13 2.8482 9.5371 -0.6366 C.2 1 noname -0.0532 18 C14 2.9749 7.1409 -0.4408 C.2 1 noname -0.0532 19 C15 3.9449 9.5253 -1.4906 C.2 1 noname -0.0335 20 C16 4.0716 7.1291 -1.2948 C.2 1 noname -0.0335 21 C17 4.5566 8.3213 -1.8197 C.2 1 noname -0.0083 22 O4 5.6217 8.3099 -2.6491 O.3 1 noname -0.2870 23 H1 -3.3667 0.5150 1.5559 H 1 noname 0.2181 24 H2 -1.1987 -1.0764 0.7121 H 1 noname 0.0677 25 H3 -2.4786 2.9322 -0.1507 H 1 noname 0.0653 26 H4 1.5185 -0.7985 1.1206 H 1 noname 0.2181 27 H5 1.6686 1.8755 -0.5190 H 1 noname 0.0653 28 H6 0.7567 3.8841 -1.5077 H 1 noname 0.0665 29 H7 -1.8161 4.7861 -0.8165 H 1 noname 0.2109 30 H8 -0.6445 4.8195 1.0473 H 1 noname 0.0458 31 H9 1.1783 4.3550 0.8854 H 1 noname 0.0458 32 H10 0.5761 6.4571 -0.9166 H 1 noname 0.1226 33 H11 1.7451 6.4641 1.7005 H 1 noname 0.0465 34 H12 0.3730 8.7217 0.1916 H 1 noname 0.0332 35 H13 1.5288 8.9039 1.6733 H 1 noname 0.0332 36 H14 0.0224 6.9351 3.1899 H 1 noname 0.0246 37 H15 -0.9150 7.8352 1.9737 H 1 noname 0.0246 38 H16 -0.9341 6.0554 1.9737 H 1 noname 0.0246 39 H17 2.3686 10.4813 -0.3785 H 1 noname 0.0626 40 H18 2.5946 6.2060 -0.0293 H 1 noname 0.0626 41 H19 4.3252 10.4603 -1.9021 H 1 noname 0.0650 42 H20 4.5513 6.1850 -1.5529 H 1 noname 0.0650 43 H21 6.4302 8.3012 -2.1315 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 9 10 1 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 1 23 1 25 3 24 1 26 4 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 22 43 1 @SUBSTRUCTURE 1 noname 1