@MOLECULE DB02139 51 53 1 SMALL USER_CHARGES @ATOM 1 Br1 -6.2140 3.0243 -0.2174 Br 1 noname -0.0508 2 C1 -4.4521 2.4444 -0.1281 C.2 1 noname -0.0112 3 C2 -3.5160 3.1743 0.5952 C.2 1 noname -0.0258 4 C3 -4.0694 1.2805 -0.7846 C.2 1 noname -0.0258 5 C4 -2.1972 2.7402 0.6620 C.2 1 noname -0.0221 6 C5 -2.7506 0.8464 -0.7177 C.2 1 noname -0.0221 7 C6 -1.8145 1.5763 0.0056 C.2 1 noname -0.0251 8 C7 -0.4958 1.1422 0.0724 C.2 1 noname 0.0352 9 N1 0.6104 1.9042 0.2055 N.2 1 noname -0.3037 10 C8 -0.0367 -0.1682 0.0164 C.2 1 noname 0.0140 11 N2 1.6986 1.1866 0.2032 N.3 1 noname -0.0285 12 C9 1.3614 -0.1095 0.1088 C.2 1 noname -0.0460 13 C10 -0.7540 -1.4010 0.0625 C.2 1 noname 0.0380 14 C11 3.0135 1.6889 0.2861 C.3 1 noname -0.0364 15 C12 2.1671 -1.2805 0.2653 C.2 1 noname 0.0159 16 C13 0.0308 -2.5820 0.2551 C.2 1 noname 0.0624 17 C14 1.4629 -2.5228 0.3578 C.2 1 noname 0.0651 18 F1 -0.5657 -3.7352 0.3389 F 1 noname -0.1541 19 O1 2.1591 -3.6641 0.5458 O.3 1 noname -0.2557 20 C15 2.3016 -3.9079 1.9374 C.3 1 noname 0.0717 21 C16 3.0391 -5.1167 2.1365 C.2 1 noname -0.0650 22 C17 3.2946 -5.5444 3.3696 C.2 1 noname -0.0683 23 C18 4.0321 -6.7533 3.5687 C.3 1 noname 0.0165 24 N3 4.1788 -7.0043 5.0015 N.3 1 noname -0.2990 25 C19 4.9328 -8.2402 5.2050 C.3 1 noname 0.0161 26 C20 2.8565 -7.1341 5.6114 C.3 1 noname -0.0127 27 C21 5.0763 -8.4858 6.6065 C.2 1 noname -0.0860 28 C22 5.7323 -9.5628 7.0292 C.2 1 noname -0.0934 29 H1 -3.8161 4.0870 1.1100 H 1 noname 0.0634 30 H2 -4.8035 0.7082 -1.3518 H 1 noname 0.0634 31 H3 -1.4632 3.3125 1.2292 H 1 noname 0.0630 32 H4 -2.4505 -0.0663 -1.2325 H 1 noname 0.0630 33 H5 -1.8382 -1.4385 -0.0431 H 1 noname 0.0662 34 H6 3.2958 1.7967 1.3334 H 1 noname 0.0453 35 H7 3.6981 0.9977 -0.2055 H 1 noname 0.0453 36 H8 3.0629 2.6605 -0.2055 H 1 noname 0.0453 37 H9 3.2549 -1.2290 0.3114 H 1 noname 0.0671 38 H10 2.9101 -3.0962 2.3361 H 1 noname 0.0617 39 H11 1.2990 -4.0803 2.3287 H 1 noname 0.0617 40 H12 3.4190 -5.7326 1.3213 H 1 noname 0.0597 41 H13 2.9147 -4.9286 4.1848 H 1 noname 0.0586 42 H14 3.4194 -7.5580 3.1624 H 1 noname 0.0474 43 H15 5.0305 -6.5738 3.1698 H 1 noname 0.0474 44 H16 4.3265 -9.0555 4.8104 H 1 noname 0.0474 45 H17 5.9377 -8.0714 4.8178 H 1 noname 0.0474 46 H18 2.9546 -7.1245 6.6970 H 1 noname 0.0394 47 H19 2.2276 -6.3016 5.2960 H 1 noname 0.0394 48 H20 2.4015 -8.0730 5.2960 H 1 noname 0.0394 49 H21 4.6724 -7.8303 7.3780 H 1 noname 0.0583 50 H22 5.1948 -10.4951 7.2024 H 1 noname 0.0535 51 H23 6.8073 -9.5131 7.2024 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 12 15 1 17 13 16 2 18 15 17 2 19 16 18 1 20 16 17 1 21 17 19 1 22 19 20 1 23 20 21 1 24 21 22 2 25 22 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 27 28 2 31 3 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 28 50 1 53 28 51 1 @SUBSTRUCTURE 1 noname 1