@MOLECULE DB07263 48 50 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.8400 -0.2039 2.9790 Br 1 noname -0.0502 2 C1 -1.4838 1.1306 1.8595 C.2 1 noname 0.0065 3 C2 -2.8380 1.4440 1.8590 C.2 1 noname 0.0076 4 C3 -0.6114 1.8160 1.0221 C.2 1 noname -0.0224 5 C4 -3.3198 2.4429 1.0211 C.2 1 noname -0.0231 6 C5 -3.7542 0.7241 2.7386 C.3 1 noname 0.3762 7 C6 -1.0933 2.8149 0.1842 C.2 1 noname -0.0439 8 C7 -2.4475 3.1284 0.1837 C.2 1 noname -0.0461 9 P1 -3.8557 1.5075 4.1872 P 1 noname 0.0499 10 F1 -4.9960 0.6707 2.1600 F 1 noname -0.1845 11 F2 -3.2886 -0.5497 2.9396 F 1 noname -0.1845 12 C8 -0.1770 3.5349 -0.6954 C.3 1 noname -0.0136 13 O1 -4.7594 0.7974 5.0547 O.2 1 noname -0.2094 14 O2 -4.3787 2.9383 3.9614 O.3 1 noname -0.1783 15 O3 -2.4609 1.5675 4.8372 O.3 1 noname -0.1783 16 C9 0.3691 4.7644 0.0333 C.3 1 noname 0.0514 17 C10 -0.7376 5.6409 0.4057 C.2 1 noname -0.0501 18 C11 1.2854 5.4844 -0.8463 C.2 1 noname 0.0965 19 C12 -0.9648 5.9435 1.7432 C.2 1 noname -0.0541 20 C13 -1.5641 6.1727 -0.5773 C.2 1 noname -0.0541 21 O4 1.1179 5.4520 -2.0846 O.2 1 noname -0.2952 22 C14 2.3439 6.2058 -0.3067 C.2 1 noname -0.0187 23 C15 -2.0185 6.7779 2.0977 C.2 1 noname -0.0598 24 C16 -2.6177 7.0071 -0.2228 C.2 1 noname -0.0598 25 C17 3.2162 6.8913 -1.1441 C.2 1 noname -0.0189 26 C18 2.5300 6.2418 1.0703 C.2 1 noname -0.0189 27 C19 -2.8449 7.3097 1.1147 C.2 1 noname -0.0614 28 C20 4.2747 7.6128 -0.6045 C.2 1 noname -0.0483 29 C21 3.5886 6.9633 1.6099 C.2 1 noname -0.0483 30 C22 4.4609 7.6487 0.7725 C.2 1 noname -0.0410 31 H1 0.4505 1.5702 1.0225 H 1 noname 0.0637 32 H2 -4.3817 2.6887 1.0207 H 1 noname 0.0628 33 H3 -2.8253 3.9117 -0.4734 H 1 noname 0.0625 34 H4 0.6597 2.8596 -0.8741 H 1 noname 0.0327 35 H5 -0.7801 3.8887 -1.5316 H 1 noname 0.0327 36 H6 -4.5329 3.3602 4.8098 H 1 noname 0.2261 37 H7 -2.5527 1.5635 5.7928 H 1 noname 0.2261 38 H8 0.9097 4.4951 0.9407 H 1 noname 0.0440 39 H9 -0.3168 5.5265 2.5140 H 1 noname 0.0625 40 H10 -1.3859 5.9353 -1.6262 H 1 noname 0.0625 41 H11 -2.1966 7.0153 3.1465 H 1 noname 0.0622 42 H12 -3.2658 7.4241 -0.9937 H 1 noname 0.0622 43 H13 3.0702 6.8631 -2.2239 H 1 noname 0.0630 44 H14 1.8460 5.7043 1.7270 H 1 noname 0.0630 45 H15 -3.6711 7.9641 1.3926 H 1 noname 0.0622 46 H16 4.9588 8.1503 -1.2612 H 1 noname 0.0622 47 H17 3.7345 6.9915 2.6897 H 1 noname 0.0622 48 H18 5.2910 8.2145 1.1957 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 8 1 13 9 13 2 14 9 14 1 15 9 15 1 16 16 12 1 17 16 17 1 18 16 18 1 19 17 19 2 20 17 20 1 21 18 21 2 22 18 22 1 23 19 23 1 24 20 24 2 25 22 25 2 26 22 26 1 27 23 27 2 28 24 27 1 29 25 28 1 30 26 29 2 31 28 30 2 32 29 30 1 33 4 31 1 34 5 32 1 35 8 33 1 36 12 34 1 37 12 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 19 39 1 42 20 40 1 43 23 41 1 44 24 42 1 45 25 43 1 46 26 44 1 47 27 45 1 48 28 46 1 49 29 47 1 50 30 48 1 @SUBSTRUCTURE 1 noname 1