@MOLECULE DB07087 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.0010 0.3740 -2.0783 O.3 1 noname -0.3724 2 C1 -0.1368 -0.7520 -1.1433 C.3 1 noname 0.0859 3 C2 0.9113 1.4700 -1.6839 C.3 1 noname 0.0556 4 C3 0.9542 -1.8103 -1.4789 C.2 1 noname -0.0544 5 C4 -0.3704 -0.2785 0.3748 C.3 1 noname -0.0049 6 C5 0.9859 1.8166 -0.1603 C.3 1 noname 0.0199 7 C6 0.5833 -3.0997 -1.8418 C.2 1 noname -0.0398 8 C7 2.2994 -1.4658 -1.4157 C.2 1 noname -0.0398 9 C8 -0.3631 1.2932 0.4503 C.3 1 noname -0.0283 10 C9 0.6354 -0.6554 1.5137 C.3 1 noname -0.0383 11 C10 2.2685 1.2137 0.5406 C.3 1 noname -0.0426 12 C11 1.0923 3.3413 -0.0923 C.3 1 noname 0.0513 13 C12 1.5575 -4.0448 -2.1416 C.2 1 noname -0.0289 14 C13 3.2736 -2.4108 -1.7154 C.2 1 noname -0.0289 15 C14 -1.5378 1.8481 -0.3577 C.3 1 noname -0.0614 16 C15 2.1064 -0.1532 1.3031 C.3 1 noname -0.0496 17 C16 0.1066 -0.1379 2.8529 C.3 1 noname -0.0621 18 O2 1.1657 3.7506 1.2655 O.3 1 noname -0.3956 19 C17 2.9027 -3.7003 -2.0784 C.2 1 noname -0.0012 20 O3 3.8489 -4.6182 -2.3695 O.3 1 noname -0.2861 21 H1 -1.0722 -1.2609 -1.3758 H 1 noname 0.0657 22 H2 1.8995 1.1049 -1.9635 H 1 noname 0.0573 23 H3 0.4951 2.3483 -2.1774 H 1 noname 0.0573 24 H4 -1.2936 -0.8125 0.5996 H 1 noname 0.0338 25 H5 -0.4716 -3.3699 -1.8914 H 1 noname 0.0627 26 H6 2.5902 -0.4546 -1.1311 H 1 noname 0.0627 27 H7 -0.4781 1.6331 1.4796 H 1 noname 0.0311 28 H8 0.6848 -1.7442 1.5217 H 1 noname 0.0304 29 H9 2.9632 1.0012 -0.2720 H 1 noname 0.0274 30 H10 2.5366 1.9355 1.3121 H 1 noname 0.0274 31 H11 2.0441 3.6336 -0.5359 H 1 noname 0.0570 32 H12 0.1616 3.7621 -0.4729 H 1 noname 0.0570 33 H13 1.2667 -5.0560 -2.4262 H 1 noname 0.0650 34 H14 4.3284 -2.1407 -1.6659 H 1 noname 0.0650 35 H15 -2.3076 2.2117 0.3231 H 1 noname 0.0233 36 H16 -1.1913 2.6687 -0.9859 H 1 noname 0.0233 37 H17 -1.9516 1.0593 -0.9859 H 1 noname 0.0233 38 H18 2.4949 0.0266 2.3055 H 1 noname 0.0269 39 H19 2.5759 -0.8996 0.6624 H 1 noname 0.0269 40 H20 -0.1466 -0.9821 3.4942 H 1 noname 0.0233 41 H21 0.8726 0.4685 3.3361 H 1 noname 0.0233 42 H22 -0.7829 0.4685 2.6825 H 1 noname 0.0233 43 H23 1.1963 2.9761 1.8319 H 1 noname 0.2100 44 H24 4.2133 -4.9716 -1.5547 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 5 2 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 9 1 13 7 13 1 14 8 14 2 15 9 15 1 16 10 16 1 17 10 17 1 18 11 16 1 19 12 18 1 20 13 19 2 21 14 19 1 22 19 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 5 24 1 27 7 25 1 28 8 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 20 44 1 @SUBSTRUCTURE 1 noname 1