@MOLECULE DB06403 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1857 0.6302 0.9134 O.2 1 noname -0.2437 2 C1 -3.1728 -0.5345 0.4542 C.2 1 noname 0.1522 3 O2 -4.3387 -1.1908 0.6559 O.3 1 noname -0.2094 4 C2 -2.0183 -1.0787 -0.3714 C.3 1 noname 0.1897 5 O3 -0.7253 -0.8259 0.2859 O.3 1 noname -0.1951 6 C3 -2.1759 -2.5544 -1.0084 C.3 1 noname 0.1541 7 C4 0.3929 -0.9446 -0.5361 C.2 1 noname 0.1151 8 O4 -1.1530 -2.4310 -2.0752 O.3 1 noname -0.3653 9 C5 -3.4727 -2.8260 -1.8136 C.2 1 noname -0.0378 10 C6 -1.9665 -3.5554 0.1715 C.2 1 noname -0.0378 11 N1 1.1302 -2.0949 -0.5328 N.2 1 noname -0.2159 12 N2 0.7783 -0.0022 -1.4575 N.2 1 noname -0.2159 13 C7 -0.6619 -3.5077 -2.9030 C.3 1 noname 0.0374 14 C8 -3.7556 -4.1820 -2.2419 C.2 1 noname -0.0460 15 C9 -4.4274 -1.7988 -2.2052 C.2 1 noname -0.0460 16 C10 -0.7999 -4.4108 0.3200 C.2 1 noname -0.0460 17 C11 -2.9620 -3.6510 1.2213 C.2 1 noname -0.0460 18 C12 2.1684 -2.3355 -1.3997 C.2 1 noname 0.0198 19 C13 1.8110 -0.1783 -2.3410 C.2 1 noname 0.0198 20 C14 -4.9309 -4.5202 -2.9797 C.2 1 noname -0.0576 21 C15 -5.6217 -2.1068 -2.9283 C.2 1 noname -0.0576 22 C16 -0.6180 -5.2697 1.4534 C.2 1 noname -0.0576 23 C17 -2.8215 -4.4858 2.3744 C.2 1 noname -0.0576 24 C18 2.5521 -1.3732 -2.3476 C.2 1 noname -0.0261 25 C19 2.8908 -3.6001 -1.3606 C.3 1 noname 0.0356 26 C20 2.1504 0.8635 -3.3162 C.3 1 noname 0.0356 27 C21 -5.8458 -3.4707 -3.2992 C.2 1 noname -0.0609 28 C22 -1.6347 -5.2785 2.4621 C.2 1 noname -0.0609 29 H1 -4.4968 -1.2798 1.5986 H 1 noname 0.2214 30 H2 -1.9989 -0.3966 -1.2213 H 1 noname 0.0759 31 H3 -0.2939 -4.3145 -2.2692 H 1 noname 0.0530 32 H4 -1.4703 -3.8799 -3.5323 H 1 noname 0.0530 33 H5 0.1491 -3.1412 -3.5323 H 1 noname 0.0530 34 H6 -3.0551 -4.9810 -1.9990 H 1 noname 0.0626 35 H7 -4.2404 -0.7566 -1.9465 H 1 noname 0.0626 36 H8 -0.0293 -4.4081 -0.4508 H 1 noname 0.0626 37 H9 -3.8730 -3.0582 1.1384 H 1 noname 0.0626 38 H10 -5.1235 -5.5474 -3.2892 H 1 noname 0.0622 39 H11 -6.3379 -1.3273 -3.1882 H 1 noname 0.0622 40 H12 0.2680 -5.8979 1.5455 H 1 noname 0.0622 41 H13 -3.5850 -4.5165 3.1518 H 1 noname 0.0622 42 H14 3.3731 -1.5429 -3.0442 H 1 noname 0.0660 43 H15 3.0572 -3.8916 -0.3236 H 1 noname 0.0295 44 H16 2.3050 -4.3689 -1.8645 H 1 noname 0.0295 45 H17 3.8506 -3.4861 -1.8645 H 1 noname 0.0295 46 H18 2.4461 1.7712 -2.7901 H 1 noname 0.0295 47 H19 2.9748 0.5211 -3.9416 H 1 noname 0.0295 48 H20 1.2824 1.0724 -3.9416 H 1 noname 0.0295 49 H21 -6.7530 -3.7211 -3.8491 H 1 noname 0.0622 50 H22 -1.4994 -5.9169 3.3352 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 9 14 2 14 9 15 1 15 10 16 2 16 10 17 1 17 11 18 1 18 12 19 2 19 14 20 1 20 15 21 2 21 16 22 1 22 17 23 2 23 18 24 2 24 18 25 1 25 19 26 1 26 19 24 1 27 20 27 2 28 21 27 1 29 22 28 2 30 23 28 1 31 3 29 1 32 4 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1