@MOLECULE 50373210 51 54 1 SMALL USER_CHARGES @ATOM 1 Br1 3.6231 0.9057 -1.9839 Br 1 noname -0.0508 2 C1 1.9438 1.0425 -1.2100 C.2 1 noname -0.0024 3 C2 1.1220 -0.1097 -1.1245 C.2 1 noname -0.0060 4 C3 1.5309 2.2983 -0.7188 C.2 1 noname -0.0192 5 C4 -0.1791 -0.0797 -0.5163 C.2 1 noname 0.0120 6 C5 0.2745 2.4071 -0.1055 C.2 1 noname -0.0041 7 C6 -1.0443 -1.2527 -0.3906 C.2 1 noname -0.0111 8 C7 -0.5506 1.2290 -0.0018 C.2 1 noname 0.0056 9 C8 -0.6892 -2.6059 -1.0097 C.2 1 noname -0.0390 10 C9 -2.2387 -1.0102 0.4300 C.2 1 noname -0.0488 11 C10 -1.7951 1.4060 0.6335 C.2 1 noname 0.0405 12 C11 -1.6327 -3.6956 -1.0972 C.2 1 noname -0.0434 13 C12 0.6255 -2.9933 -1.5190 C.2 1 noname -0.0434 14 N1 -2.6119 0.3076 0.7863 N.3 1 noname 0.0263 15 C13 -3.2172 -2.0847 0.9414 C.3 1 noname 0.0793 16 O1 -2.1237 2.5743 1.0293 O.2 1 noname -0.2903 17 C14 -1.3433 -5.0402 -1.5068 C.2 1 noname -0.0564 18 C15 1.0096 -4.3217 -1.9275 C.2 1 noname -0.0564 19 C16 -3.9535 0.6530 1.2872 C.3 1 noname 0.0138 20 O2 -3.0567 -3.4421 1.3005 O.3 1 noname -0.3905 21 C17 -0.0022 -5.3299 -1.8970 C.2 1 noname -0.0568 22 C18 -4.9868 0.9238 0.1636 C.3 1 noname -0.0277 23 C19 -6.3549 1.3025 0.8325 C.3 1 noname -0.0492 24 C20 -5.0458 -0.2356 -0.9009 C.3 1 noname -0.0492 25 C21 -7.6233 0.8218 0.0582 C.3 1 noname -0.0530 26 C22 -6.1400 -1.3065 -0.6214 C.3 1 noname -0.0530 27 C23 -7.5503 -0.6696 -0.4170 C.3 1 noname -0.0533 28 H1 1.5008 -1.0445 -1.5378 H 1 noname 0.0641 29 H2 2.1743 3.1732 -0.8120 H 1 noname 0.0634 30 H3 -0.0497 3.3746 0.2778 H 1 noname 0.0631 31 H4 -2.6668 -3.4817 -0.8271 H 1 noname 0.0629 32 H5 1.3896 -2.2205 -1.6019 H 1 noname 0.0629 33 H6 -3.5589 -1.6974 1.9013 H 1 noname 0.0625 34 H7 -3.9245 -2.2114 0.1219 H 1 noname 0.0625 35 H8 -2.1129 -5.8120 -1.5210 H 1 noname 0.0622 36 H9 2.0253 -4.5548 -2.2469 H 1 noname 0.0622 37 H10 -4.2913 -0.2363 1.8192 H 1 noname 0.0442 38 H11 -3.8186 1.5915 1.8250 H 1 noname 0.0442 39 H12 -3.0473 -3.5211 2.2572 H 1 noname 0.2105 40 H13 0.2568 -6.3503 -2.1798 H 1 noname 0.0622 41 H14 -4.6661 1.7803 -0.4295 H 1 noname 0.0316 42 H15 -6.3751 0.7702 1.7835 H 1 noname 0.0270 43 H16 -6.3992 2.3914 0.8164 H 1 noname 0.0270 44 H17 -5.3322 0.2351 -1.8414 H 1 noname 0.0270 45 H18 -4.0951 -0.7631 -0.8227 H 1 noname 0.0270 46 H19 -8.4428 0.8664 0.7756 H 1 noname 0.0267 47 H20 -7.6610 1.4228 -0.8504 H 1 noname 0.0267 48 H21 -6.2076 -1.9134 -1.5243 H 1 noname 0.0267 49 H22 -5.8744 -1.7704 0.3285 H 1 noname 0.0267 50 H23 -8.0020 -1.2454 0.3908 H 1 noname 0.0266 51 H24 -8.0040 -0.6724 -1.4081 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 1 10 7 10 2 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 1 16 11 16 2 17 11 14 1 18 12 17 1 19 13 18 2 20 14 19 1 21 15 20 1 22 17 21 2 23 18 21 1 24 19 22 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 12 31 1 35 13 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1