@MOLECULE DB06873 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0696 -0.9451 0.2949 O.2 1 noname -0.2800 2 C1 0.0478 0.2994 0.2984 C.2 1 noname 0.0292 3 N1 -0.6886 1.0893 -0.5577 N.3 1 noname 0.0352 4 N2 0.9184 0.9329 1.1585 N.3 1 noname 0.0800 5 C2 -0.5759 2.4647 -0.5718 C.2 1 noname -0.0363 6 C3 -1.5882 0.4709 -1.4500 C.3 1 noname 0.1111 7 C4 1.0649 2.3050 1.1804 C.2 1 noname 0.0655 8 C5 0.3165 3.1482 0.3065 C.2 1 noname 0.0466 9 O2 -0.8763 -0.4137 -2.3027 O.3 1 noname -0.3627 10 O3 1.8715 2.8205 1.9842 O.2 1 noname -0.2882 11 C6 0.4535 4.6017 0.3106 C.3 1 noname 0.0034 12 C7 -1.7824 -1.0365 -3.2013 C.3 1 noname 0.0716 13 C8 1.4976 4.9947 -0.6313 C.2 1 noname -0.0430 14 C9 -1.0153 -1.9896 -4.1201 C.3 1 noname 0.0667 15 C10 1.8101 6.3384 -0.8014 C.2 1 noname -0.0245 16 C11 2.1791 4.0253 -1.3577 C.2 1 noname -0.0663 17 O4 -1.9213 -2.6124 -5.0187 O.3 1 noname -0.3938 18 C12 2.8042 6.7126 -1.6981 C.2 1 noname 0.0016 19 C13 3.1731 4.3994 -2.2544 C.2 1 noname -0.0503 20 O5 3.1077 8.0176 -1.8634 O.3 1 noname -0.2716 21 C14 3.4857 5.7431 -2.4246 C.2 1 noname -0.0299 22 C15 2.3011 8.5640 -2.8965 C.3 1 noname 0.0784 23 C16 2.6293 9.9754 -3.0752 C.2 1 noname -0.0434 24 C17 1.6496 10.9449 -2.8959 C.2 1 noname -0.0497 25 C18 3.9216 10.3495 -3.4248 C.2 1 noname -0.0497 26 C19 1.9621 12.2886 -3.0660 C.2 1 noname -0.0585 27 C20 4.2341 11.6932 -3.5950 C.2 1 noname -0.0585 28 C21 3.2544 12.6627 -3.4156 C.2 1 noname -0.0611 29 H1 1.4678 0.3726 1.7944 H 1 noname 0.1418 30 H2 -1.1952 3.0142 -1.2807 H 1 noname 0.0762 31 H3 -2.2568 -0.1416 -0.8451 H 1 noname 0.0749 32 H4 -1.9947 1.2610 -2.0814 H 1 noname 0.0749 33 H5 -0.4835 5.0072 -0.0712 H 1 noname 0.0367 34 H6 0.8041 4.8819 1.3039 H 1 noname 0.0367 35 H7 -2.4480 -1.6322 -2.5768 H 1 noname 0.0591 36 H8 -2.1860 -0.2296 -3.8131 H 1 noname 0.0591 37 H9 -0.3496 -1.3939 -4.7446 H 1 noname 0.0587 38 H10 -0.6117 -2.7965 -3.5083 H 1 noname 0.0587 39 H11 1.2757 7.0987 -0.2318 H 1 noname 0.0653 40 H12 1.9340 2.9716 -1.2243 H 1 noname 0.0625 41 H13 -2.5975 -3.0772 -4.5205 H 1 noname 0.2101 42 H14 3.7075 3.6392 -2.8241 H 1 noname 0.0623 43 H15 4.2651 6.0365 -3.1277 H 1 noname 0.0650 44 H16 2.5861 8.0472 -3.8128 H 1 noname 0.0623 45 H17 1.2722 8.5140 -2.5400 H 1 noname 0.0623 46 H18 0.6363 10.6516 -2.6217 H 1 noname 0.0626 47 H19 4.6899 9.5892 -3.5654 H 1 noname 0.0626 48 H20 1.1939 13.0489 -2.9254 H 1 noname 0.0622 49 H21 5.2475 11.9865 -3.8691 H 1 noname 0.0622 50 H22 3.4995 13.7164 -3.5491 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 7 8 1 11 8 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 18 20 1 21 18 21 2 22 19 21 1 23 20 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 19 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1