@MOLECULE 76961808 62 66 1 SMALL USER_CHARGES @ATOM 1 Br1 5.0103 -7.3971 4.7091 Br 1 noname -0.0508 2 O1 2.8986 -1.2738 -1.1827 O.3 1 noname -0.3840 3 O2 5.4548 -1.6278 -0.6815 O.3 1 noname -0.2434 4 N1 0.4353 -4.5744 -1.3093 N.3 1 noname -0.3303 5 N2 6.0928 -3.3364 0.6773 N.2 1 noname -0.2206 6 C1 2.1534 -1.3174 0.0325 C.3 1 noname 0.1025 7 C2 3.1328 -0.9312 1.2300 C.3 1 noname 0.0660 8 C3 1.7000 -2.8149 -0.0520 C.3 1 noname -0.0066 9 C4 1.0025 -0.3306 -0.0017 C.2 1 noname -0.0267 10 C5 4.2583 -1.9311 1.4570 C.2 1 noname 0.0077 11 C6 3.6409 0.5115 1.1986 C.2 1 noname -0.0505 12 C7 0.7639 -3.1562 -1.2423 C.3 1 noname -0.0045 13 C8 -0.1927 -0.3747 0.7997 C.2 1 noname -0.0297 14 C9 1.1374 0.7528 -0.9079 C.2 1 noname -0.0426 15 C10 4.3361 -2.6632 2.6803 C.2 1 noname -0.0166 16 C11 5.2468 -2.2896 0.4846 C.2 1 noname 0.0586 17 C12 -1.1938 0.6322 0.6186 C.2 1 noname -0.0377 18 C13 4.2509 1.0779 0.0386 C.2 1 noname -0.0537 19 C14 3.4964 1.3809 2.3297 C.2 1 noname -0.0537 20 C15 0.1979 1.7703 -1.0099 C.2 1 noname -0.0528 21 C16 -0.4741 -1.3708 1.7749 C.2 1 noname -0.0440 22 C17 5.1745 -3.7828 2.8131 C.2 1 noname -0.0114 23 C18 -0.9672 1.7160 -0.2495 C.2 1 noname -0.0465 24 C19 6.1101 -4.0778 1.7936 C.2 1 noname 0.0262 25 C20 -2.4251 0.5685 1.3107 C.2 1 noname -0.0471 26 C21 4.9716 2.2766 0.1105 C.2 1 noname -0.0600 27 C22 4.0565 2.6867 2.3306 C.2 1 noname -0.0600 28 C23 -1.6946 -1.4197 2.4675 C.2 1 noname -0.0564 29 C24 4.8316 3.1299 1.2238 C.2 1 noname -0.0609 30 C25 -2.6818 -0.4590 2.2207 C.2 1 noname -0.0569 31 C26 5.0323 -4.7187 3.8583 C.2 1 noname -0.0167 32 C27 7.0236 -5.1343 1.9101 C.2 1 noname -0.0047 33 C28 5.6988 -5.9456 3.7771 C.2 1 noname -0.0180 34 C29 6.7793 -6.1150 2.8912 C.2 1 noname -0.0237 35 C30 6.6678 -0.8863 -0.6929 C.3 1 noname 0.0440 36 H1 2.5046 -1.0151 2.1183 H 1 noname 0.0437 37 H2 1.2186 -3.1021 0.8828 H 1 noname 0.0313 38 H3 2.5821 -3.4536 -0.0963 H 1 noname 0.0313 39 H4 -0.1540 -2.5740 -1.1611 H 1 noname 0.0426 40 H5 1.2655 -2.8704 -2.1668 H 1 noname 0.0426 41 H6 2.3137 -1.5086 -1.9331 H 1 noname 0.2113 42 H7 1.9399 0.8366 -1.5264 H 1 noname 0.0626 43 H8 3.7384 -2.4011 3.4765 H 1 noname 0.0634 44 H9 4.1979 0.6272 -0.8684 H 1 noname 0.0625 45 H10 2.9813 1.0774 3.1603 H 1 noname 0.0625 46 H11 0.3680 2.5512 -1.6400 H 1 noname 0.0622 47 H12 0.1976 -2.0874 2.0183 H 1 noname 0.0629 48 H13 -1.6374 2.4790 -0.3390 H 1 noname 0.0629 49 H14 -0.1805 -4.7441 -2.1071 H 1 noname 0.1184 50 H15 -0.0376 -4.8556 -0.4480 H 1 noname 0.1184 51 H16 -3.1464 1.2699 1.1596 H 1 noname 0.0629 52 H17 5.5809 2.5506 -0.6712 H 1 noname 0.0622 53 H18 3.8853 3.3164 3.1114 H 1 noname 0.0622 54 H19 -1.8635 -2.1521 3.1557 H 1 noname 0.0622 55 H20 5.2735 4.0549 1.2277 H 1 noname 0.0622 56 H21 -3.5784 -0.5037 2.7075 H 1 noname 0.0622 57 H22 4.3997 -4.5298 4.6279 H 1 noname 0.0641 58 H23 7.8103 -5.2400 1.2628 H 1 noname 0.0645 59 H24 7.3502 -6.9602 2.9206 H 1 noname 0.0635 60 H25 6.7754 -0.3804 -1.6523 H 1 noname 0.0535 61 H26 6.6492 -0.1469 0.1077 H 1 noname 0.0535 62 H27 7.5089 -1.5632 -0.5427 H 1 noname 0.0535 @BOND 1 1 33 1 2 6 2 1 3 2 41 1 4 3 16 1 5 3 35 1 6 4 12 1 7 4 49 1 8 4 50 1 9 5 16 1 10 5 24 2 11 6 7 1 12 6 8 1 13 6 9 1 14 7 10 1 15 7 11 1 16 7 36 1 17 8 12 1 18 8 37 1 19 8 38 1 20 9 13 1 21 9 14 2 22 10 15 1 23 10 16 2 24 11 18 2 25 11 19 1 26 12 39 1 27 12 40 1 28 13 17 1 29 13 21 2 30 14 20 1 31 14 42 1 32 15 22 2 33 15 43 1 34 17 23 1 35 17 25 2 36 18 26 1 37 18 44 1 38 19 27 2 39 19 45 1 40 20 23 2 41 20 46 1 42 21 28 1 43 21 47 1 44 22 24 1 45 22 31 1 46 23 48 1 47 24 32 1 48 25 30 1 49 25 51 1 50 26 29 2 51 26 52 1 52 27 29 1 53 27 53 1 54 28 30 2 55 28 54 1 56 29 55 1 57 30 56 1 58 31 33 2 59 31 57 1 60 32 34 2 61 32 58 1 62 33 34 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 @SUBSTRUCTURE 1 noname 1