@MOLECULE 57458937 49 52 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.9232 6.3674 -1.1255 Br 1 noname -0.0501 2 O1 -0.0895 3.8279 -0.8486 O.2 1 noname -0.2943 3 N1 1.3590 -0.2499 -0.2540 N.3 1 noname -0.0314 4 C1 2.1110 -1.4378 -0.3616 C.3 1 noname -0.0544 5 C2 2.6187 -1.8471 1.0225 C.3 1 noname -0.0370 6 C3 0.0358 -0.1596 -0.0361 C.2 1 noname -0.0741 7 C4 -0.3609 1.1926 -0.0259 C.2 1 noname -0.0142 8 C5 0.7979 1.9476 -0.1996 C.2 1 noname 0.0023 9 C6 1.8344 1.0149 -0.3508 C.2 1 noname -0.0599 10 C7 3.4346 -3.1361 0.9058 C.3 1 noname -0.0520 11 C8 3.9423 -3.5454 2.2898 C.3 1 noname -0.0561 12 C9 0.8833 3.3610 -0.2274 C.2 1 noname 0.0736 13 C10 -0.8935 -1.2221 0.1255 C.2 1 noname -0.0416 14 C11 -1.7390 1.5559 0.1206 C.2 1 noname -0.0344 15 C12 1.8768 4.2367 0.3241 C.2 1 noname 0.0036 16 C13 -2.2673 -0.8726 0.2593 C.2 1 noname -0.0508 17 C14 1.7812 5.6911 0.2275 C.2 1 noname 0.0121 18 C15 -2.6881 0.4943 0.2456 C.2 1 noname -0.0532 19 C16 4.7583 -4.8344 2.1731 C.3 1 noname -0.0654 20 C17 2.9334 6.4021 0.7672 C.2 1 noname -0.0228 21 C18 3.0147 3.6281 0.9571 C.2 1 noname -0.0131 22 C19 0.7370 6.5470 -0.3229 C.2 1 noname -0.0007 23 C20 4.0543 5.7781 1.3518 C.2 1 noname -0.0277 24 C21 4.0941 4.3807 1.4559 C.2 1 noname -0.0423 25 C22 3.0215 7.8138 0.7713 C.2 1 noname -0.0435 26 C23 0.8645 7.9532 -0.3018 C.2 1 noname -0.0292 27 C24 1.9885 8.6011 0.2422 C.2 1 noname -0.0484 28 H1 1.4821 -2.2304 -0.7670 H 1 noname 0.0472 29 H2 2.9595 -1.2718 -1.0253 H 1 noname 0.0472 30 H3 1.7702 -2.0130 1.6863 H 1 noname 0.0283 31 H4 3.2475 -1.0544 1.4279 H 1 noname 0.0283 32 H5 2.8124 1.2560 -0.5116 H 1 noname 0.0799 33 H6 2.8058 -3.9287 0.5004 H 1 noname 0.0267 34 H7 4.2831 -2.9701 0.2420 H 1 noname 0.0267 35 H8 3.0938 -3.7114 2.9536 H 1 noname 0.0264 36 H9 4.5711 -2.7528 2.6952 H 1 noname 0.0264 37 H10 -0.5889 -2.1954 0.1450 H 1 noname 0.0642 38 H11 -2.0312 2.5330 0.1350 H 1 noname 0.0629 39 H12 -2.9637 -1.6101 0.3668 H 1 noname 0.0623 40 H13 -3.6806 0.7151 0.3264 H 1 noname 0.0622 41 H14 5.1199 -5.1260 3.1591 H 1 noname 0.0230 42 H15 4.1294 -5.6270 1.7677 H 1 noname 0.0230 43 H16 5.6067 -4.6684 1.5093 H 1 noname 0.0230 44 H17 3.0408 2.6125 1.0481 H 1 noname 0.0630 45 H18 4.8321 6.3404 1.6972 H 1 noname 0.0629 46 H19 4.8936 3.9164 1.8868 H 1 noname 0.0623 47 H20 3.8474 8.2653 1.1642 H 1 noname 0.0629 48 H21 0.1137 8.5202 -0.6958 H 1 noname 0.0634 49 H22 2.0506 9.6192 0.2516 H 1 noname 0.0623 @BOND 1 1 22 1 2 2 12 2 3 3 4 1 4 3 6 1 5 3 9 1 6 4 5 1 7 4 28 1 8 4 29 1 9 5 10 1 10 5 30 1 11 5 31 1 12 6 7 1 13 6 13 2 14 7 8 1 15 7 14 2 16 8 9 2 17 8 12 1 18 9 32 1 19 10 11 1 20 10 33 1 21 10 34 1 22 11 19 1 23 11 35 1 24 11 36 1 25 12 15 1 26 13 16 1 27 13 37 1 28 14 18 1 29 14 38 1 30 15 17 1 31 15 21 2 32 16 18 2 33 16 39 1 34 17 20 2 35 17 22 1 36 18 40 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 23 1 41 20 25 1 42 21 24 1 43 21 44 1 44 22 26 2 45 23 24 2 46 23 45 1 47 24 46 1 48 25 27 2 49 25 47 1 50 26 27 1 51 26 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1