@MOLECULE DB02016 55 56 1 SMALL USER_CHARGES @ATOM 1 Br1 1.4056 -2.2918 -0.8764 Br 1 noname -0.0508 2 C1 1.5113 -0.4398 -0.7902 C.2 1 noname -0.0046 3 C2 1.9863 0.1763 0.3616 C.2 1 noname -0.0213 4 C3 1.1154 0.3302 -1.8776 C.2 1 noname -0.0213 5 C4 2.0654 1.5626 0.4261 C.2 1 noname -0.0096 6 C5 1.1945 1.7165 -1.8131 C.2 1 noname -0.0096 7 C6 1.6696 2.3327 -0.6612 C.2 1 noname -0.0134 8 C7 1.7487 3.7189 -0.5967 C.2 1 noname 0.0718 9 O1 1.9488 4.3826 -1.6369 O.2 1 noname -0.2944 10 C8 1.6053 4.3672 0.6245 C.2 1 noname 0.0194 11 C9 1.6844 5.7534 0.6890 C.2 1 noname 0.0678 12 C10 1.3827 3.6292 1.7812 C.2 1 noname 0.0041 13 F1 1.8927 6.4442 -0.3936 F 1 noname -0.1565 14 C11 1.5410 6.4016 1.9102 C.2 1 noname 0.0318 15 C12 1.2393 4.2774 3.0024 C.2 1 noname -0.0212 16 C13 1.3185 5.6636 3.0669 C.2 1 noname 0.0305 17 O2 1.1792 6.2932 4.2529 O.3 1 noname -0.2710 18 C14 -0.1907 6.5987 4.4687 C.3 1 noname 0.0534 19 C15 -0.3485 7.3122 5.8129 C.3 1 noname -0.0291 20 C16 -1.8245 7.6413 6.0453 C.3 1 noname -0.0510 21 C17 -1.9824 8.3549 7.3895 C.3 1 noname -0.0520 22 C18 -3.4584 8.6840 7.6220 C.3 1 noname -0.0404 23 C19 -3.6162 9.3975 8.9662 C.3 1 noname -0.0018 24 N1 -5.0266 9.7120 9.1883 N.3 1 noname -0.3026 25 C20 -5.1774 10.3939 10.4728 C.3 1 noname 0.0158 26 C21 -5.5068 10.5816 8.1156 C.3 1 noname -0.0130 27 C22 -6.5570 10.7015 10.6900 C.2 1 noname -0.0860 28 C23 -6.9317 11.3267 11.8025 C.2 1 noname -0.0934 29 H1 2.2968 -0.4275 1.2143 H 1 noname 0.0634 30 H2 0.7429 -0.1529 -2.7808 H 1 noname 0.0634 31 H3 2.4379 2.0458 1.3294 H 1 noname 0.0630 32 H4 0.8841 2.3204 -2.6658 H 1 noname 0.0630 33 H5 1.3207 2.5421 1.7306 H 1 noname 0.0632 34 H6 1.6030 7.4887 1.9608 H 1 noname 0.0681 35 H7 1.0648 3.6987 3.9094 H 1 noname 0.0650 36 H8 -0.4597 7.3012 3.6799 H 1 noname 0.0571 37 H9 -0.6963 5.6354 4.5363 H 1 noname 0.0571 38 H10 -0.0602 6.5979 6.5840 H 1 noname 0.0290 39 H11 0.1764 8.2637 5.7276 H 1 noname 0.0290 40 H12 -2.1129 8.3557 5.2741 H 1 noname 0.0267 41 H13 -2.3494 6.6899 6.1306 H 1 noname 0.0267 42 H14 -1.6940 7.6406 8.1607 H 1 noname 0.0267 43 H15 -1.4575 9.3064 7.3042 H 1 noname 0.0267 44 H16 -3.7467 9.3983 6.8508 H 1 noname 0.0279 45 H17 -3.9833 7.7325 7.7073 H 1 noname 0.0279 46 H18 -3.3395 8.6905 9.7482 H 1 noname 0.0430 47 H19 -3.1030 10.3563 8.8918 H 1 noname 0.0430 48 H20 -4.8947 9.6831 11.2493 H 1 noname 0.0474 49 H21 -4.6582 11.3489 10.3928 H 1 noname 0.0474 50 H22 -5.8759 9.9716 7.2911 H 1 noname 0.0394 51 H23 -6.3136 11.2108 8.4916 H 1 noname 0.0394 52 H24 -4.6890 11.2108 7.7643 H 1 noname 0.0394 53 H25 -7.3491 10.4511 9.9843 H 1 noname 0.0583 54 H26 -6.1906 11.5829 12.5597 H 1 noname 0.0535 55 H27 -7.9798 11.5829 11.9571 H 1 noname 0.0535 @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 2 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 14 16 2 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 1 28 25 27 1 29 27 28 2 30 3 29 1 31 4 30 1 32 5 31 1 33 6 32 1 34 12 33 1 35 14 34 1 36 15 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 25 48 1 50 25 49 1 51 26 50 1 52 26 51 1 53 26 52 1 54 27 53 1 55 28 54 1 56 28 55 1 @SUBSTRUCTURE 1 noname 1