@MOLECULE 71587748 44 46 1 SMALL USER_CHARGES @ATOM 1 Br1 -2.4834 -3.3504 -0.6836 Br 1 noname -0.0508 2 F1 -4.2594 5.9716 1.2278 F 1 noname -0.1655 3 O1 0.4661 2.2971 -0.3711 O.3 1 noname -0.3607 4 N1 2.4731 2.0966 -5.1353 N.3 1 noname -0.3093 5 C1 -0.6357 2.4758 -1.2954 C.3 1 noname 0.1190 6 C2 -0.1239 3.1521 -2.5885 C.3 1 noname -0.0141 7 C3 -1.1843 1.1015 -1.4040 C.2 1 noname -0.0240 8 C4 -0.3567 0.2146 -0.6840 C.2 1 noname -0.0199 9 C5 0.9452 2.2702 -3.2366 C.3 1 noname -0.0370 10 C6 -1.6336 3.4384 -0.6005 C.2 1 noname -0.0417 11 C7 0.8173 0.9045 -0.1831 C.3 1 noname 0.0739 12 C8 1.4515 2.9393 -4.5160 C.3 1 noname -0.0023 13 C9 -2.3833 0.6157 -2.0245 C.2 1 noname -0.0348 14 C10 -0.6880 -1.1509 -0.4784 C.2 1 noname -0.0190 15 C11 -2.2069 3.0860 0.6157 C.2 1 noname -0.0304 16 C12 -1.9546 4.6537 -1.1940 C.2 1 noname -0.0304 17 C13 -2.7627 -0.7395 -1.7837 C.2 1 noname -0.0303 18 C14 -1.9337 -1.6066 -1.0080 C.2 1 noname -0.0188 19 C15 -3.1013 3.9488 1.2384 C.2 1 noname -0.0044 20 C16 -2.8489 5.5165 -0.5712 C.2 1 noname -0.0044 21 C17 -3.4223 5.1640 0.6450 C.2 1 noname 0.0236 22 C18 2.9569 2.7360 -6.3578 C.3 1 noname -0.0136 23 C19 1.8972 0.7932 -5.4621 C.3 1 noname -0.0136 24 H1 -0.9543 3.2854 -3.2819 H 1 noname 0.0303 25 H2 0.3054 4.1239 -2.3448 H 1 noname 0.0303 26 H3 0.5158 1.2984 -3.4803 H 1 noname 0.0281 27 H4 1.7756 2.1369 -2.5432 H 1 noname 0.0281 28 H5 0.9328 0.6994 0.8812 H 1 noname 0.0618 29 H6 1.6979 0.5666 -0.7294 H 1 noname 0.0618 30 H7 0.6211 3.0726 -5.2094 H 1 noname 0.0430 31 H8 1.8809 3.9111 -4.2723 H 1 noname 0.0430 32 H9 -2.9482 1.2209 -2.6203 H 1 noname 0.0627 33 H10 -0.0630 -1.7795 0.0261 H 1 noname 0.0638 34 H11 -1.9714 2.1942 1.0512 H 1 noname 0.0627 35 H12 -1.5339 4.9124 -2.0864 H 1 noname 0.0627 36 H13 -3.6375 -1.0934 -2.1709 H 1 noname 0.0634 37 H14 -3.5220 3.6901 2.1309 H 1 noname 0.0653 38 H15 -3.0845 6.4083 -1.0067 H 1 noname 0.0653 39 H16 3.7186 2.1077 -6.8195 H 1 noname 0.0394 40 H17 2.6589 0.1649 -5.9238 H 1 noname 0.0394 41 H18 1.0668 0.9264 -6.1555 H 1 noname 0.0394 42 H19 1.5365 0.3165 -4.5507 H 1 noname 0.0394 43 H20 2.1265 2.8693 -7.0512 H 1 noname 0.0394 44 H21 3.3863 3.7078 -6.1141 H 1 noname 0.0394 @BOND 1 1 18 1 2 2 21 1 3 3 5 1 4 3 11 1 5 4 12 1 6 4 22 1 7 4 23 1 8 5 6 1 9 5 7 1 10 5 10 1 11 6 9 1 12 6 24 1 13 6 25 1 14 7 8 2 15 7 13 1 16 8 11 1 17 8 14 1 18 9 12 1 19 9 26 1 20 9 27 1 21 10 15 2 22 10 16 1 23 11 28 1 24 11 29 1 25 12 30 1 26 12 31 1 27 13 17 2 28 13 32 1 29 14 18 2 30 14 33 1 31 15 19 1 32 15 34 1 33 16 20 2 34 16 35 1 35 17 18 1 36 17 36 1 37 19 21 2 38 19 37 1 39 20 21 1 40 20 38 1 41 22 39 1 42 22 43 1 43 22 44 1 44 23 40 1 45 23 41 1 46 23 42 1 @SUBSTRUCTURE 1 noname 1