@MOLECULE DB02006 56 60 1 SMALL USER_CHARGES @ATOM 1 Br1 6.9077 1.5818 3.1614 Br 1 noname -0.0508 2 C1 5.6843 1.7088 1.7702 C.2 1 noname -0.0232 3 C2 4.8730 2.8320 1.6586 C.2 1 noname -0.0338 4 C3 5.5797 0.6808 0.8406 C.2 1 noname -0.0338 5 C4 3.9573 2.9271 0.6172 C.2 1 noname -0.0474 6 C5 4.6640 0.7759 -0.2008 C.2 1 noname -0.0474 7 C6 3.8527 1.8991 -0.3125 C.2 1 noname -0.0499 8 C7 2.8908 1.9990 -1.4062 C.3 1 noname 0.0343 9 C8 1.8942 0.8268 -1.3225 C.3 1 noname 0.2711 10 O1 2.6202 -0.3921 -1.4248 O.3 1 noname -0.2136 11 N1 1.1283 0.9407 -0.1623 N.2 1 noname -0.2179 12 C9 0.8708 0.9211 -2.4669 C.2 1 noname 0.1225 13 O2 1.7892 -1.4024 -1.3556 O.3 1 noname -0.2334 14 C10 -0.1020 1.1821 -0.4467 C.2 1 noname 0.0186 15 O3 1.0433 0.7787 -3.6968 O.2 1 noname -0.2651 16 N2 -0.3037 1.2086 -1.7651 N.3 1 noname 0.0991 17 C11 -1.1616 1.6317 0.4435 C.3 1 noname 0.0689 18 C12 -1.3373 1.7916 -2.3838 C.2 1 noname -0.0395 19 N3 -1.8313 2.6956 -0.2913 N.3 1 noname -0.1444 20 C13 -2.1437 0.4842 0.6877 C.3 1 noname 0.0189 21 C14 -2.0992 2.5986 -1.6147 C.2 1 noname -0.0971 22 C15 -3.2068 0.9353 1.5810 C.2 1 noname -0.0563 23 C16 -3.1235 3.3056 -2.1630 C.2 1 noname -0.0473 24 C17 -4.2225 0.0609 1.9496 C.2 1 noname -0.0625 25 C18 -3.2032 2.2391 2.0627 C.2 1 noname -0.0625 26 C19 -3.9025 4.1339 -1.3636 C.2 1 noname -0.0353 27 C20 -3.3913 3.1998 -3.5228 C.2 1 noname -0.0353 28 C21 -5.2347 0.4904 2.8000 C.2 1 noname -0.0626 29 C22 -4.2154 2.6686 2.9131 C.2 1 noname -0.0626 30 C23 -4.9494 4.8564 -1.9240 C.2 1 noname -0.0265 31 C24 -4.4382 3.9224 -4.0833 C.2 1 noname -0.0265 32 C25 -5.2311 1.7942 3.2818 C.2 1 noname -0.0674 33 C26 -5.2172 4.7507 -3.2838 C.2 1 noname -0.0012 34 O4 -6.2340 5.4524 -3.8281 O.3 1 noname -0.2858 35 H1 4.9550 3.6382 2.3876 H 1 noname 0.0634 36 H2 6.2159 -0.2000 0.9282 H 1 noname 0.0634 37 H3 3.3211 3.8079 0.5296 H 1 noname 0.0625 38 H4 4.5820 -0.0303 -0.9298 H 1 noname 0.0625 39 H5 2.3348 2.9199 -1.2303 H 1 noname 0.0372 40 H6 3.4686 1.8778 -2.3225 H 1 noname 0.0372 41 H7 1.6166 -1.6123 -0.4348 H 1 noname 0.2548 42 H8 -0.7567 1.9962 1.3876 H 1 noname 0.0550 43 H9 -1.5441 1.6211 -3.4403 H 1 noname 0.0778 44 H10 -2.1292 3.5564 0.1451 H 1 noname 0.1289 45 H11 -2.6269 0.2566 -0.2624 H 1 noname 0.0336 46 H12 -1.6093 -0.2971 1.2283 H 1 noname 0.0336 47 H13 -4.2253 -0.9615 1.5718 H 1 noname 0.0625 48 H14 -2.4067 2.9247 1.7737 H 1 noname 0.0625 49 H15 -3.6925 4.2168 -0.2972 H 1 noname 0.0630 50 H16 -2.7804 2.5503 -4.1497 H 1 noname 0.0630 51 H17 -6.0312 -0.1953 3.0891 H 1 noname 0.0622 52 H18 -4.2126 3.6910 3.2909 H 1 noname 0.0622 53 H19 -5.5603 5.5060 -1.2971 H 1 noname 0.0650 54 H20 -4.6482 3.8394 -5.1496 H 1 noname 0.0650 55 H21 -6.0248 2.1310 3.9486 H 1 noname 0.0622 56 H22 -6.7753 5.8260 -3.1289 H 1 noname 0.2181 @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 1 10 9 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 14 17 1 18 14 16 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 25 29 2 32 26 30 1 33 27 31 2 34 28 32 2 35 29 32 1 36 30 33 2 37 31 33 1 38 33 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 8 40 1 45 13 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 34 56 1 @SUBSTRUCTURE 1 noname 1