@MOLECULE 76968406 43 44 1 SMALL USER_CHARGES @ATOM 1 Br1 2.9992 3.4223 -1.1183 Br 1 noname -0.0508 2 O1 -0.3099 -2.1480 0.6088 O.3 1 noname -0.3644 3 N1 -1.6041 -5.2718 2.0763 N.3 1 noname -0.3070 4 C1 -0.7562 -1.3366 -0.4676 C.3 1 noname 0.1155 5 C2 0.1431 -0.1970 -0.6234 C.2 1 noname -0.0364 6 C3 -2.1063 -0.8564 -0.1878 C.2 1 noname -0.0392 7 C4 -0.7647 -2.1596 -1.7573 C.3 1 noname -0.0272 8 C5 -1.1845 -3.2564 0.7604 C.3 1 noname 0.0611 9 C6 -0.7036 -4.1307 1.9202 C.3 1 noname 0.0212 10 C7 0.8069 0.3208 0.4826 C.2 1 noname -0.0385 11 C8 0.3354 0.3701 -1.8778 C.2 1 noname -0.0385 12 C9 -2.3483 -0.0810 0.9401 C.2 1 noname -0.0469 13 C10 -3.1496 -1.1747 -1.0494 C.2 1 noname -0.0469 14 C11 1.6631 1.4057 0.3343 C.2 1 noname -0.0314 15 C12 1.1915 1.4551 -2.0261 C.2 1 noname -0.0314 16 C13 -3.6337 0.3762 1.2064 C.2 1 noname -0.0578 17 C14 -4.4350 -0.7176 -0.7830 C.2 1 noname -0.0578 18 C15 1.8554 1.9729 -0.9201 C.2 1 noname -0.0225 19 C16 -4.6770 0.0579 0.3449 C.2 1 noname -0.0609 20 C17 -1.1446 -6.1073 3.1845 C.3 1 noname -0.0135 21 C18 -2.9561 -4.7910 2.3564 C.3 1 noname -0.0135 22 H1 -1.1073 -1.5368 -2.5836 H 1 noname 0.0267 23 H2 -1.4361 -3.0104 -1.6410 H 1 noname 0.0267 24 H3 0.2433 -2.5181 -1.9662 H 1 noname 0.0267 25 H4 -2.1925 -2.8979 0.9693 H 1 noname 0.0580 26 H5 -1.1905 -3.8428 -0.1584 H 1 noname 0.0580 27 H6 -0.6976 -3.5443 2.8390 H 1 noname 0.0454 28 H7 0.3043 -4.4892 1.7113 H 1 noname 0.0454 29 H8 0.6658 -0.0954 1.4031 H 1 noname 0.0627 30 H9 -0.1518 -0.0098 -2.6894 H 1 noname 0.0627 31 H10 -1.5828 0.1526 1.5723 H 1 noname 0.0626 32 H11 -2.9720 -1.7438 -1.8770 H 1 noname 0.0626 33 H12 2.1503 1.7856 1.1459 H 1 noname 0.0634 34 H13 1.3327 1.8713 -2.9466 H 1 noname 0.0634 35 H14 -3.8113 0.9452 2.0341 H 1 noname 0.0622 36 H15 -5.2006 -0.9512 -1.4152 H 1 noname 0.0622 37 H16 -5.6203 0.3933 0.5404 H 1 noname 0.0622 38 H17 -1.8160 -6.9581 3.3009 H 1 noname 0.0394 39 H18 -1.1385 -5.5209 4.1034 H 1 noname 0.0394 40 H19 -0.1366 -6.4658 2.9757 H 1 noname 0.0394 41 H20 -3.6274 -5.6418 2.4727 H 1 noname 0.0394 42 H21 -3.2987 -4.1681 1.5301 H 1 noname 0.0394 43 H22 -2.9500 -4.2046 3.2752 H 1 noname 0.0394 @BOND 1 1 18 1 2 4 2 1 3 2 8 1 4 3 9 1 5 3 20 1 6 3 21 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 10 2 11 5 11 1 12 6 12 2 13 6 13 1 14 7 22 1 15 7 23 1 16 7 24 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 27 1 21 9 28 1 22 10 14 1 23 10 29 1 24 11 15 2 25 11 30 1 26 12 16 1 27 12 31 1 28 13 17 2 29 13 32 1 30 14 18 2 31 14 33 1 32 15 18 1 33 15 34 1 34 16 19 2 35 16 35 1 36 17 19 1 37 17 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @SUBSTRUCTURE 1 noname 1