@MOLECULE DB06717 63 66 1 SMALL USER_CHARGES @ATOM 1 P1 -4.3457 0.2002 -5.4551 P 1 noname -0.0128 2 O1 -3.0472 0.7198 -5.7982 O.2 1 noname -0.2168 3 O2 -5.3990 1.3143 -5.6000 O.3 1 noname -0.1798 4 O3 -4.6980 -0.9651 -6.3983 O.3 1 noname -0.1798 5 N1 -4.3288 -0.3009 -4.0096 N.3 1 noname 0.1248 6 N2 -3.5877 0.1753 -3.0515 N.3 1 noname 0.0108 7 C1 -5.0739 -1.3011 -3.5230 C.2 1 noname 0.1433 8 C2 -3.8441 -0.5344 -1.9437 C.2 1 noname 0.0148 9 O4 -5.9039 -1.9777 -4.1678 O.2 1 noname -0.2351 10 N3 -4.7747 -1.4523 -2.2186 N.2 1 noname -0.1356 11 C3 -3.2759 -0.2567 -0.6174 C.3 1 noname 0.0535 12 N4 -2.1535 -1.0472 -0.0667 N.3 1 noname -0.2825 13 C4 -0.8959 -0.9227 -0.9056 C.3 1 noname 0.0870 14 C5 -2.6798 -2.3694 0.4117 C.3 1 noname 0.0231 15 C6 -0.1284 0.2993 -0.5035 C.2 1 noname -0.0478 16 C7 -0.1013 -2.2895 -0.9494 C.3 1 noname 0.1777 17 C8 -1.5457 -3.3845 0.7011 C.3 1 noname 0.0627 18 C9 0.9403 0.2606 0.4680 C.2 1 noname -0.0345 19 C10 -0.4772 1.5412 -1.1339 C.2 1 noname -0.0345 20 O5 -0.2279 -2.8699 0.3902 O.3 1 noname -0.3491 21 O6 1.2370 -2.0712 -1.4551 O.3 1 noname -0.3429 22 C11 1.6896 1.4323 0.7693 C.2 1 noname -0.0056 23 C12 0.2430 2.7406 -0.8232 C.2 1 noname -0.0056 24 C13 1.9921 -3.2820 -1.5291 C.3 1 noname 0.0830 25 C14 1.3213 2.6528 0.1147 C.2 1 noname 0.0232 26 C15 1.2867 -4.2666 -2.4639 C.2 1 noname -0.0230 27 C16 3.3269 -2.9923 -2.0448 C.3 1 noname -0.0343 28 F1 1.9978 3.7307 0.3852 F 1 noname -0.1655 29 C17 0.8661 -5.5013 -1.9836 C.2 1 noname -0.0116 30 C18 1.0665 -3.9264 -3.7935 C.2 1 noname -0.0116 31 C19 0.2253 -6.3958 -2.8328 C.2 1 noname 0.0032 32 C20 0.4256 -4.8209 -4.6428 C.2 1 noname 0.0032 33 C21 0.0051 -6.0556 -4.1624 C.2 1 noname 0.0082 34 C22 -0.2164 -7.6927 -2.3283 C.3 1 noname 0.4161 35 C23 0.1943 -4.4636 -6.0393 C.3 1 noname 0.4161 36 F2 -1.4967 -7.5849 -1.8498 F 1 noname -0.1661 37 F3 -0.1841 -8.6132 -3.3438 F 1 noname -0.1661 38 F4 0.6166 -8.0977 -1.3176 F 1 noname -0.1661 39 F5 -1.0201 -3.8381 -6.1559 F 1 noname -0.1661 40 F6 1.1864 -3.6186 -6.4653 F 1 noname -0.1661 41 F7 0.1993 -5.5986 -6.8083 F 1 noname -0.1661 42 H1 -5.6763 1.6077 -4.7290 H 1 noname 0.2273 43 H2 -4.9316 -1.7378 -5.8788 H 1 noname 0.2273 44 H3 -2.9407 0.9447 -3.1486 H 1 noname 0.1504 45 H4 -2.8722 0.7514 -0.7114 H 1 noname 0.0509 46 H5 -4.1015 -0.4515 0.0671 H 1 noname 0.0509 47 H6 -1.1583 -0.6904 -1.9377 H 1 noname 0.0571 48 H7 -3.1672 -2.1630 1.3645 H 1 noname 0.0454 49 H8 -3.2575 -2.7727 -0.4200 H 1 noname 0.0454 50 H9 -0.4267 -3.0729 -1.6339 H 1 noname 0.0943 51 H10 -1.5300 -3.5529 1.7779 H 1 noname 0.0581 52 H11 -1.6825 -4.2245 0.0201 H 1 noname 0.0581 53 H12 1.1854 -0.6685 0.9826 H 1 noname 0.0627 54 H13 -1.2949 1.5738 -1.8539 H 1 noname 0.0627 55 H14 2.5175 1.3961 1.4773 H 1 noname 0.0653 56 H15 -0.0214 3.6911 -1.2865 H 1 noname 0.0653 57 H16 2.0849 -3.6630 -0.5121 H 1 noname 0.0652 58 H17 4.0139 -2.8433 -1.2118 H 1 noname 0.0260 59 H18 3.6704 -3.8285 -2.6539 H 1 noname 0.0260 60 H19 3.2930 -2.0890 -2.6539 H 1 noname 0.0260 61 H20 1.0389 -5.7681 -0.9409 H 1 noname 0.0632 62 H21 1.3963 -2.9582 -4.1702 H 1 noname 0.0632 63 H22 -0.4975 -6.7571 -4.8284 H 1 noname 0.0634 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 1 11 8 10 2 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 21 1 22 17 20 1 23 18 22 1 24 19 23 2 25 24 21 1 26 22 25 2 27 23 25 1 28 24 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 31 34 1 37 32 35 1 38 32 33 1 39 34 36 1 40 34 37 1 41 34 38 1 42 35 39 1 43 35 40 1 44 35 41 1 45 3 42 1 46 4 43 1 47 6 44 1 48 11 45 1 49 11 46 1 50 13 47 1 51 14 48 1 52 14 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 18 53 1 57 19 54 1 58 22 55 1 59 23 56 1 60 24 57 1 61 27 58 1 62 27 59 1 63 27 60 1 64 29 61 1 65 30 62 1 66 33 63 1 @SUBSTRUCTURE 1 noname 1