@MOLECULE 50373214 50 53 1 SMALL USER_CHARGES @ATOM 1 Br1 3.6870 0.9232 -1.8952 Br 1 noname -0.0508 2 C1 1.9879 1.0470 -1.1563 C.2 1 noname -0.0017 3 C2 1.1525 -0.0959 -1.1300 C.2 1 noname -0.0037 4 C3 1.5436 2.2861 -0.6252 C.2 1 noname -0.0170 5 C4 -0.1608 -0.0639 -0.5606 C.2 1 noname 0.0128 6 C5 0.2497 2.4062 -0.0550 C.2 1 noname -0.0035 7 C6 -1.0083 -1.2477 -0.4749 C.2 1 noname 0.0160 8 C7 -0.5655 1.2355 -0.0301 C.2 1 noname 0.0079 9 C8 -2.2110 -0.9857 0.2465 C.2 1 noname 0.0397 10 C9 -0.7722 -2.6196 -1.0062 C.2 1 noname -0.0383 11 C10 -1.8186 1.3535 0.5781 C.2 1 noname 0.0457 12 N1 -2.6085 0.2509 0.6960 N.3 1 noname 0.0521 13 C11 -3.0453 -2.0644 0.5157 C.2 1 noname 0.1037 14 C12 -1.7223 -3.7245 -0.9326 C.2 1 noname -0.0412 15 C13 0.4857 -2.9431 -1.6329 C.2 1 noname -0.0412 16 O1 -2.2098 2.4597 1.0092 O.2 1 noname -0.2896 17 C14 -3.9317 0.4587 1.2068 C.3 1 noname 0.0142 18 O2 -3.7575 -2.0626 1.5430 O.2 1 noname -0.2523 19 O3 -3.0864 -3.1140 -0.3324 O.3 1 noname -0.2138 20 C15 -1.4321 -5.0461 -1.4228 C.2 1 noname -0.0559 21 C16 0.8252 -4.2319 -2.1352 C.2 1 noname -0.0559 22 C17 -4.9215 0.8438 0.0760 C.3 1 noname -0.0277 23 C18 -0.1481 -5.2699 -2.0158 C.2 1 noname -0.0546 24 C19 -6.3114 1.2693 0.6570 C.3 1 noname -0.0492 25 C20 -4.9431 -0.2916 -1.0153 C.3 1 noname -0.0492 26 C21 -7.5121 0.8142 -0.2399 C.3 1 noname -0.0530 27 C22 -6.0647 -1.3333 -0.7809 C.3 1 noname -0.0530 28 C23 -7.4680 -0.6734 -0.7269 C.3 1 noname -0.0533 29 H1 1.5302 -1.0240 -1.5590 H 1 noname 0.0641 30 H2 2.2025 3.1539 -0.6556 H 1 noname 0.0634 31 H3 -0.1028 3.3563 0.3465 H 1 noname 0.0631 32 H4 -2.7022 -3.5531 -0.4872 H 1 noname 0.0629 33 H5 1.2338 -2.1569 -1.7342 H 1 noname 0.0629 34 H6 -4.2365 -0.5114 1.5994 H 1 noname 0.0443 35 H7 -3.8427 1.3142 1.8764 H 1 noname 0.0443 36 H8 -3.1184 -3.9309 0.1708 H 1 noname 0.2217 37 H9 -2.1619 -5.8522 -1.3472 H 1 noname 0.0622 38 H10 1.7959 -4.4173 -2.5951 H 1 noname 0.0622 39 H11 -4.5750 1.7429 -0.4336 H 1 noname 0.0316 40 H12 0.0969 -6.2643 -2.3889 H 1 noname 0.0622 41 H13 -6.4200 0.7341 1.6003 H 1 noname 0.0270 42 H14 -6.3220 2.3592 0.6444 H 1 noname 0.0270 43 H15 -5.1854 0.1954 -1.9599 H 1 noname 0.0270 44 H16 -4.0059 -0.8378 -0.9084 H 1 noname 0.0270 45 H17 -8.3937 0.8849 0.3972 H 1 noname 0.0267 46 H18 -7.4439 1.4179 -1.1449 H 1 noname 0.0267 47 H19 -6.0656 -1.9818 -1.6570 H 1 noname 0.0267 48 H20 -5.8868 -1.7544 0.2086 H 1 noname 0.0267 49 H21 -8.0215 -1.2415 0.0207 H 1 noname 0.0266 50 H22 -7.8129 -0.6522 -1.7607 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 22 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 14 32 1 36 15 33 1 37 17 34 1 38 17 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1