@MOLECULE DB02509 42 41 1 SMALL USER_CHARGES @ATOM 1 O1 4.2902 -4.5111 0.9282 O.3 1 noname -0.3922 2 C1 3.7072 -3.3399 0.3761 C.3 1 noname 0.0616 3 C2 2.4545 -3.6707 -0.2291 C.2 1 noname -0.0653 4 C3 1.3351 -3.0971 0.2031 C.2 1 noname -0.0696 5 C4 1.3842 -2.1495 1.2730 C.3 1 noname -0.0287 6 C5 0.0824 -3.4280 -0.4020 C.3 1 noname -0.0438 7 C6 -0.0288 -1.6451 1.5728 C.3 1 noname -0.0311 8 C7 0.0204 -0.6975 2.6426 C.2 1 noname -0.0823 9 C8 -1.0990 -0.1239 3.0748 C.2 1 noname -0.0798 10 C9 -2.3517 -0.4547 2.4697 C.3 1 noname -0.0288 11 C10 -1.0499 0.8237 4.1446 C.3 1 noname -0.0439 12 C11 -2.9773 -1.6402 3.2075 C.3 1 noname -0.0311 13 C12 -4.2300 -1.9710 2.6023 C.2 1 noname -0.0837 14 C13 -4.9552 -2.9772 3.0824 C.2 1 noname -0.0821 15 C14 -6.2079 -3.3080 2.4773 C.3 1 noname -0.0442 16 C15 -4.4824 -3.7282 4.2037 C.3 1 noname -0.0442 17 H1 4.2648 -4.4600 1.8865 H 1 noname 0.2104 18 H2 3.4895 -2.6753 1.2122 H 1 noname 0.0608 19 H3 4.3686 -3.0094 -0.4249 H 1 noname 0.0608 20 H4 2.3495 -4.3837 -1.0468 H 1 noname 0.0599 21 H5 1.7330 -2.7069 2.1424 H 1 noname 0.0315 22 H6 1.9670 -1.3099 0.8942 H 1 noname 0.0315 23 H7 -0.6563 -3.6231 0.3754 H 1 noname 0.0276 24 H8 -0.2529 -2.5960 -1.0213 H 1 noname 0.0276 25 H9 0.2016 -4.3170 -1.0213 H 1 noname 0.0276 26 H10 -0.3775 -1.0877 0.7034 H 1 noname 0.0313 27 H11 -0.6115 -2.4848 1.9515 H 1 noname 0.0313 28 H12 0.9415 -0.4027 3.1453 H 1 noname 0.0575 29 H13 -2.9915 0.4137 2.6267 H 1 noname 0.0315 30 H14 -2.1115 -0.7787 1.4570 H 1 noname 0.0315 31 H15 -1.0062 0.2948 5.0967 H 1 noname 0.0276 32 H16 -0.1640 1.4493 4.0355 H 1 noname 0.0276 33 H17 -1.9421 1.4493 4.1172 H 1 noname 0.0276 34 H18 -2.3375 -2.5086 3.0504 H 1 noname 0.0313 35 H19 -3.2175 -1.3162 4.2201 H 1 noname 0.0313 36 H20 -4.6457 -1.4386 1.7469 H 1 noname 0.0575 37 H21 -6.9467 -3.5032 3.2546 H 1 noname 0.0276 38 H22 -6.5433 -2.4761 1.8579 H 1 noname 0.0276 39 H23 -6.0887 -4.1971 1.8579 H 1 noname 0.0276 40 H24 -4.5719 -4.7935 3.9913 H 1 noname 0.0276 41 H25 -3.4373 -3.4817 4.3914 H 1 noname 0.0276 42 H26 -5.0774 -3.4817 5.0831 H 1 noname 0.0276 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 6 1 6 5 7 1 7 7 8 1 8 8 9 2 9 9 10 1 10 9 11 1 11 10 12 1 12 12 13 1 13 13 14 2 14 14 15 1 15 14 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 3 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 6 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 11 33 1 33 12 34 1 34 12 35 1 35 13 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 16 42 1 @SUBSTRUCTURE 1 noname 1