@MOLECULE DB01098 61 62 1 SMALL USER_CHARGES @ATOM 1 S1 3.5136 0.0660 -1.2977 S 1 noname -0.0228 2 O1 5.0965 -0.0309 -1.4127 O.2 1 noname -0.1872 3 O2 2.9171 0.6331 -2.6581 O.2 1 noname -0.1872 4 N1 3.1059 1.0962 -0.0349 N.3 1 noname 0.1391 5 C1 2.8339 -1.5703 -0.9805 C.3 1 noname 0.0608 6 C2 1.7827 1.3076 -0.0404 C.2 1 noname 0.0890 7 C3 3.4831 0.5098 1.1906 C.3 1 noname 0.0130 8 N2 0.8955 0.2611 0.1006 N.2 1 noname -0.2168 9 N3 1.2653 2.5820 -0.1876 N.2 1 noname -0.2246 10 C4 -0.4759 0.4634 0.0970 C.2 1 noname 0.0357 11 C5 -0.0932 2.8393 -0.1982 C.2 1 noname 0.0259 12 C6 -1.3263 -0.6264 0.2427 C.2 1 noname -0.0318 13 C7 -1.0325 1.7726 -0.0539 C.2 1 noname 0.0009 14 C8 -0.5707 4.2097 -0.3577 C.3 1 noname 0.0494 15 C9 -0.9362 -1.8787 -0.2172 C.2 1 noname -0.0150 16 C10 -2.5669 -0.4639 0.8483 C.2 1 noname -0.0150 17 C11 -2.3752 1.9888 -0.0597 C.2 1 noname -0.0311 18 C12 -0.0370 5.0723 0.7877 C.3 1 noname -0.0571 19 C13 -0.0750 4.7704 -1.6922 C.3 1 noname -0.0571 20 C14 -1.7866 -2.9686 -0.0715 C.2 1 noname 0.0004 21 C15 -3.4172 -1.5537 0.9940 C.2 1 noname 0.0004 22 C16 -2.8826 3.0023 -0.7555 C.2 1 noname -0.0497 23 C17 -3.0271 -2.8060 0.5341 C.2 1 noname 0.0333 24 C18 -4.2944 3.2296 -0.7616 C.3 1 noname 0.0750 25 F1 -3.8231 -3.8261 0.6705 F 1 noname -0.1644 26 O3 -4.5680 4.5218 -0.2403 O.3 1 noname -0.3888 27 C19 -4.8198 3.1364 -2.1955 C.3 1 noname 0.0034 28 C20 -6.3304 3.3796 -2.2020 C.3 1 noname 0.0662 29 O4 -6.8180 3.2930 -3.5328 O.3 1 noname -0.3923 30 C21 -7.0207 2.3237 -1.3362 C.3 1 noname 0.0596 31 C22 -8.4621 2.5558 -1.3424 C.2 1 noname 0.1361 32 O5 -9.2193 1.8020 -0.6937 O.2 1 noname -0.2551 33 O6 -8.9771 3.5846 -2.0487 O.3 1 noname -0.2182 34 H1 2.7662 -1.7333 0.0951 H 1 noname 0.0441 35 H2 1.8401 -1.6428 -1.4223 H 1 noname 0.0441 36 H3 3.4838 -2.3256 -1.4223 H 1 noname 0.0441 37 H4 3.4546 -0.5759 1.0979 H 1 noname 0.0414 38 H5 4.4938 0.8259 1.4488 H 1 noname 0.0414 39 H6 2.7926 0.8259 1.9725 H 1 noname 0.0414 40 H7 -1.6598 4.1715 -0.3364 H 1 noname 0.0362 41 H8 0.0366 -2.0062 -0.6921 H 1 noname 0.0630 42 H9 -2.8728 0.5182 1.2089 H 1 noname 0.0630 43 H10 -3.0520 1.3427 0.4995 H 1 noname 0.0627 44 H11 0.3344 4.4284 1.5849 H 1 noname 0.0237 45 H12 0.7741 5.7016 0.4213 H 1 noname 0.0237 46 H13 -0.8394 5.7016 1.1730 H 1 noname 0.0237 47 H14 0.1738 3.9474 -2.3621 H 1 noname 0.0237 48 H15 -0.8572 5.3816 -2.1424 H 1 noname 0.0237 49 H16 0.8114 5.3816 -1.5226 H 1 noname 0.0237 50 H17 -1.4807 -3.9506 -0.4322 H 1 noname 0.0653 51 H18 -4.3900 -1.4262 1.4689 H 1 noname 0.0653 52 H19 -2.1696 3.6221 -1.2993 H 1 noname 0.0603 53 H20 -4.7508 2.5059 -0.0863 H 1 noname 0.0646 54 H21 -4.5608 4.4880 0.7191 H 1 noname 0.2108 55 H22 -4.3665 3.9575 -2.7507 H 1 noname 0.0323 56 H23 -4.6654 2.1076 -2.5209 H 1 noname 0.0323 57 H24 -6.5725 4.3885 -1.8681 H 1 noname 0.0606 58 H25 -6.9089 2.3701 -3.7809 H 1 noname 0.2104 59 H26 -6.8708 1.3561 -1.8150 H 1 noname 0.0399 60 H27 -6.6965 2.4786 -0.3071 H 1 noname 0.0399 61 H28 -9.3112 4.2519 -1.4448 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 14 1 14 11 13 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 21 2 22 17 22 2 23 20 23 2 24 21 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 24 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 30 31 1 33 31 32 2 34 31 33 1 35 5 34 1 36 5 35 1 37 5 36 1 38 7 37 1 39 7 38 1 40 7 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 19 48 1 50 19 49 1 51 20 50 1 52 21 51 1 53 22 52 1 54 24 53 1 55 26 54 1 56 27 55 1 57 27 56 1 58 28 57 1 59 29 58 1 60 30 59 1 61 30 60 1 62 33 61 1 @SUBSTRUCTURE 1 noname 1