@MOLECULE DB02982 47 46 1 SMALL USER_CHARGES @ATOM 1 O1 8.2930 -5.3020 0.0000 O.3 1 noname -0.3962 2 C1 7.7423 -3.9931 0.0000 C.3 1 noname 0.0432 3 C2 6.2149 -4.0824 0.0000 C.3 1 noname -0.0299 4 C3 5.6216 -2.6721 0.0000 C.3 1 noname -0.0511 5 C4 4.0942 -2.7614 0.0000 C.3 1 noname -0.0532 6 C5 3.5009 -1.3511 0.0000 C.3 1 noname -0.0533 7 C6 1.9736 -1.4404 0.0000 C.3 1 noname -0.0533 8 C7 1.3803 -0.0301 0.0000 C.3 1 noname -0.0530 9 C8 -0.1471 -0.1193 0.0000 C.3 1 noname -0.0498 10 C9 -0.7404 1.2910 0.0000 C.3 1 noname -0.0347 11 C10 -2.1680 1.2075 0.0000 C.2 1 noname -0.0782 12 C11 -2.8991 2.3186 0.0000 C.2 1 noname -0.0728 13 C12 -4.2268 2.2410 0.0000 C.2 1 noname -0.0728 14 C13 -4.9579 3.3520 0.0000 C.2 1 noname -0.0782 15 C14 -4.3163 4.6301 0.0000 C.3 1 noname -0.0350 16 C15 -5.3767 5.7330 0.0000 C.3 1 noname -0.0527 17 C16 -4.6903 7.1004 0.0000 C.3 1 noname -0.0651 18 H1 8.4170 -5.5970 0.9051 H 1 noname 0.2100 19 H2 8.0544 -3.5464 0.9440 H 1 noname 0.0563 20 H3 8.0544 -3.5464 -0.9440 H 1 noname 0.0563 21 H4 5.9268 -4.5450 -0.9440 H 1 noname 0.0290 22 H5 5.9268 -4.5450 0.9440 H 1 noname 0.0290 23 H6 5.9098 -2.2095 0.9440 H 1 noname 0.0267 24 H7 5.9098 -2.2095 -0.9440 H 1 noname 0.0267 25 H8 3.8061 -3.2240 -0.9440 H 1 noname 0.0266 26 H9 3.8061 -3.2240 0.9440 H 1 noname 0.0266 27 H10 3.7891 -0.8885 0.9440 H 1 noname 0.0266 28 H11 3.7891 -0.8885 -0.9440 H 1 noname 0.0266 29 H12 1.6854 -1.9029 -0.9440 H 1 noname 0.0266 30 H13 1.6854 -1.9029 0.9440 H 1 noname 0.0266 31 H14 1.6684 0.4325 0.9440 H 1 noname 0.0267 32 H15 1.6684 0.4325 -0.9440 H 1 noname 0.0267 33 H16 -0.4353 -0.5819 -0.9440 H 1 noname 0.0270 34 H17 -0.4353 -0.5819 0.9440 H 1 noname 0.0270 35 H18 -0.4747 1.7668 0.9440 H 1 noname 0.0309 36 H19 -0.4747 1.7668 -0.9440 H 1 noname 0.0309 37 H20 -2.7170 0.2659 0.0000 H 1 noname 0.0575 38 H21 -2.4101 3.2927 0.0000 H 1 noname 0.0619 39 H22 -4.7158 1.2668 0.0000 H 1 noname 0.0619 40 H23 -6.0399 3.2204 0.0000 H 1 noname 0.0575 41 H24 -3.7742 4.6858 0.9440 H 1 noname 0.0309 42 H25 -3.7742 4.6858 -0.9440 H 1 noname 0.0309 43 H26 -5.9156 5.6514 -0.9440 H 1 noname 0.0267 44 H27 -5.9156 5.6514 0.9440 H 1 noname 0.0267 45 H28 -4.5273 7.4251 1.0277 H 1 noname 0.0230 46 H29 -3.7319 7.0258 -0.5138 H 1 noname 0.0230 47 H30 -5.3227 7.8244 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 1 16 16 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 9 34 1 34 10 35 1 35 10 36 1 36 11 37 1 37 12 38 1 38 13 39 1 39 14 40 1 40 15 41 1 41 15 42 1 42 16 43 1 43 16 44 1 44 17 45 1 45 17 46 1 46 17 47 1 @SUBSTRUCTURE 1 noname 1