@MOLECULE DB02259 54 57 1 SMALL USER_CHARGES @ATOM 1 Br1 5.3563 -4.1291 5.1592 Br 1 noname -0.0479 2 C1 4.4997 -3.4900 3.6357 C.2 1 noname 0.0248 3 C2 4.7597 -4.1056 2.3903 C.2 1 noname 0.0665 4 C3 3.5098 -2.4701 3.7032 C.2 1 noname 0.0203 5 O1 5.7645 -4.9972 2.2480 O.3 1 noname -0.2707 6 C4 3.9860 -3.8078 1.2492 C.2 1 noname 0.0248 7 C5 2.7276 -2.1170 2.5443 C.2 1 noname -0.0137 8 Br2 4.4166 -4.4493 -0.4354 Br 1 noname -0.0479 9 C6 2.9156 -2.9014 1.3759 C.2 1 noname 0.0203 10 C7 1.7975 -1.0073 2.5243 C.2 1 noname 0.0751 11 O2 1.4969 -0.4455 3.6172 O.2 1 noname -0.2940 12 C8 1.1777 -0.4428 1.3380 C.2 1 noname 0.0459 13 C9 -0.1480 0.0130 1.2574 C.2 1 noname 0.0408 14 C10 1.6811 -0.2553 0.0185 C.2 1 noname 0.0953 15 C11 -0.3732 0.4045 -0.0736 C.2 1 noname 0.0532 16 C12 -1.1542 0.1285 2.2495 C.2 1 noname -0.0037 17 O3 0.7279 0.2451 -0.7972 O.3 1 noname -0.3304 18 C13 2.9926 -0.4790 -0.6283 C.3 1 noname 0.0612 19 C14 -1.5943 0.9466 -0.5223 C.2 1 noname 0.0609 20 C15 -2.3781 0.7221 1.8362 C.2 1 noname 0.0187 21 C16 2.9048 -1.5164 -1.7715 C.3 1 noname -0.0593 22 C17 -2.5881 1.1229 0.4770 C.2 1 noname 0.0359 23 S1 -4.1796 1.7186 -0.0559 S 1 noname -0.0955 24 O4 -5.1762 1.8835 1.1938 O.2 1 noname -0.1951 25 O5 -4.1118 3.1327 -0.8099 O.2 1 noname -0.1951 26 N1 -4.8578 0.4379 -1.0211 N.3 1 noname 0.0824 27 C18 -5.1268 -0.8324 -0.5634 C.2 1 noname 0.0064 28 C19 -5.6430 -1.8284 -1.4631 C.2 1 noname -0.0206 29 C20 -4.8882 -1.1339 0.8197 C.2 1 noname -0.0206 30 C21 -5.9094 -3.1408 -0.9617 C.2 1 noname 0.0153 31 C22 -5.1271 -2.4091 1.3406 C.2 1 noname 0.0153 32 C23 -5.6274 -3.3748 0.4302 C.2 1 noname 0.0041 33 S2 -5.8807 -4.9175 1.2331 S 1 noname -0.1264 34 O6 -6.0930 -6.0600 0.1307 O.2 1 noname -0.2001 35 O7 -4.6277 -5.2710 2.1771 O.2 1 noname -0.2001 36 N2 -7.3151 -4.7597 2.2457 N.3 1 noname -0.0110 37 H1 3.3493 -1.9551 4.6503 H 1 noname 0.0643 38 H2 6.0738 -5.2717 3.1144 H 1 noname 0.2182 39 H3 2.2139 -2.8043 0.5476 H 1 noname 0.0643 40 H4 -0.9961 -0.2188 3.2705 H 1 noname 0.0630 41 H5 3.2582 0.4755 -1.0827 H 1 noname 0.0334 42 H6 3.6278 -0.9096 0.1457 H 1 noname 0.0334 43 H7 -1.7584 1.2106 -1.5671 H 1 noname 0.0667 44 H8 -3.1675 0.8723 2.5727 H 1 noname 0.0639 45 H9 2.9369 -2.5222 -1.3527 H 1 noname 0.0234 46 H10 1.9703 -1.3791 -2.3157 H 1 noname 0.0234 47 H11 3.7451 -1.3791 -2.4521 H 1 noname 0.0234 48 H12 -5.1370 0.4309 -1.9917 H 1 noname 0.1506 49 H13 -5.8298 -1.5919 -2.5106 H 1 noname 0.0640 50 H14 -4.5124 -0.3678 1.4980 H 1 noname 0.0640 51 H15 -6.3074 -3.9233 -1.6078 H 1 noname 0.0639 52 H16 -4.9355 -2.6358 2.3894 H 1 noname 0.0639 53 H17 -7.6304 -3.8450 2.5358 H 1 noname 0.1404 54 H18 -7.8217 -5.5839 2.5358 H 1 noname 0.1404 @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 6 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 2 12 10 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 17 1 21 16 20 2 22 18 21 1 23 19 22 2 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 2 28 23 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 2 39 33 36 1 40 4 37 1 41 5 38 1 42 9 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 26 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 31 52 1 56 36 53 1 57 36 54 1 @SUBSTRUCTURE 1 noname 1