@MOLECULE DB04142 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 5.6841 7.5337 -1.8290 Br 1 noname -0.0479 2 C1 3.8459 7.2719 -1.8132 C.2 1 noname 0.0248 3 C2 2.9410 8.2473 -2.3277 C.2 1 noname 0.0665 4 C3 3.3189 6.1349 -1.1456 C.2 1 noname 0.0203 5 O1 3.3924 9.4663 -2.7155 O.3 1 noname -0.2707 6 C4 1.5531 7.9803 -2.3447 C.2 1 noname 0.0248 7 C5 1.9138 5.9004 -1.1215 C.2 1 noname -0.0137 8 Br2 0.2936 9.2451 -2.7598 Br 1 noname -0.0479 9 C6 1.0662 6.7798 -1.8390 C.2 1 noname 0.0203 10 C7 1.3361 4.8906 -0.2867 C.2 1 noname 0.0751 11 O2 2.0782 4.0225 0.2377 O.2 1 noname -0.2940 12 C8 -0.0446 4.7886 0.0650 C.2 1 noname 0.0458 13 C9 -0.7768 3.5990 0.0973 C.2 1 noname 0.0402 14 C10 -0.9643 5.8011 0.4289 C.2 1 noname 0.0953 15 C11 -2.1113 3.9518 0.3839 C.2 1 noname 0.0531 16 C12 -0.3475 2.2485 -0.0838 C.2 1 noname -0.0038 17 O3 -2.1947 5.2713 0.6165 O.3 1 noname -0.3309 18 C13 -0.9001 7.2755 0.5943 C.3 1 noname 0.0612 19 C14 -3.1429 2.9869 0.4353 C.2 1 noname 0.0603 20 C15 -1.3644 1.2629 0.0129 C.2 1 noname 0.0180 21 C16 0.2544 7.8761 1.4119 C.3 1 noname -0.0593 22 C17 -2.7326 1.6299 0.2416 C.2 1 noname 0.0357 23 S1 -3.9523 0.3447 0.2656 S 1 noname -0.1140 24 O4 -3.2955 -1.1132 0.4005 O.2 1 noname -0.1976 25 O5 -4.9924 0.5548 1.4675 O.2 1 noname -0.1976 26 N1 -4.8450 0.3856 -1.2396 N.3 1 noname 0.0040 27 C18 -3.9298 0.1514 -2.3554 C.3 1 noname 0.0047 28 C19 -5.8723 -0.6546 -1.2253 C.3 1 noname 0.0047 29 H1 3.9957 5.4393 -0.6495 H 1 noname 0.0643 30 H2 3.5887 9.9964 -1.9396 H 1 noname 0.2182 31 H3 0.0188 6.5278 -2.0052 H 1 noname 0.0643 32 H4 0.6915 1.9863 -0.2834 H 1 noname 0.0630 33 H5 -0.7640 7.6496 -0.4204 H 1 noname 0.0334 34 H6 -1.8069 7.5190 1.1480 H 1 noname 0.0334 35 H7 -4.1808 3.2693 0.6117 H 1 noname 0.0667 36 H8 -1.0916 0.2125 -0.0897 H 1 noname 0.0639 37 H9 0.0423 7.7657 2.4754 H 1 noname 0.0234 38 H10 1.1805 7.3547 1.1701 H 1 noname 0.0234 39 H11 0.3590 8.9337 1.1701 H 1 noname 0.0234 40 H12 -3.8067 -0.9212 -2.5055 H 1 noname 0.0408 41 H13 -4.3383 0.6004 -3.2608 H 1 noname 0.0408 42 H14 -2.9620 0.6004 -2.1320 H 1 noname 0.0408 43 H15 -6.1205 -0.9060 -0.1942 H 1 noname 0.0408 44 H16 -6.7643 -0.2913 -1.7356 H 1 noname 0.0408 45 H17 -5.4979 -1.5420 -1.7356 H 1 noname 0.0408 @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 26 28 1 31 4 29 1 32 5 30 1 33 9 31 1 34 16 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 27 40 1 43 27 41 1 44 27 42 1 45 28 43 1 46 28 44 1 47 28 45 1 @SUBSTRUCTURE 1 noname 1