@MOLECULE DB03962 76 80 1 SMALL USER_CHARGES @ATOM 1 Br1 -7.3263 8.7440 6.3873 Br 1 noname -0.0104 2 C1 -8.7436 9.2234 5.2873 C.2 1 noname 0.0055 3 N1 -9.8470 8.4737 5.0892 N.2 1 noname -0.1900 4 N2 -8.8097 10.3747 4.5743 N.3 1 noname 0.0474 5 C2 -10.6122 9.1612 4.2428 C.2 1 noname 0.0297 6 C3 -9.9854 10.3653 3.9056 C.2 1 noname 0.1277 7 C4 -7.8499 11.4371 4.4806 C.3 1 noname 0.1612 8 C5 -11.8730 8.8856 3.6649 C.2 1 noname 0.0764 9 N3 -10.5426 11.2702 3.0482 N.2 1 noname -0.2412 10 O1 -7.4350 11.5355 3.1291 O.3 1 noname -0.3483 11 C6 -6.5215 11.3565 5.2619 C.3 1 noname 0.1449 12 N4 -12.3915 9.8229 2.8113 N.2 1 noname -0.2548 13 N5 -12.5338 7.7531 3.9411 N.3 1 noname -0.1027 14 C7 -11.7660 11.0022 2.4876 C.2 1 noname 0.0533 15 C8 -6.4083 12.5116 3.1876 C.3 1 noname 0.1119 16 O2 -6.6950 11.7738 6.6090 O.3 1 noname -0.1471 17 C9 -5.5824 12.2482 4.4446 C.3 1 noname 0.1140 18 C10 -5.5481 12.3616 1.9460 C.3 1 noname 0.0788 19 P1 -5.3500 11.6790 7.3530 P 1 noname 0.0169 20 O3 -5.2540 13.4850 5.0706 O.3 1 noname -0.3873 21 O4 -6.3901 12.4515 0.7978 O.3 1 noname -0.2466 22 O5 -5.5258 12.1020 8.7182 O.2 1 noname -0.1962 23 O6 -4.8506 10.2225 7.3271 O.3 1 noname -0.1643 24 O7 -4.3164 12.5884 6.6629 O.3 1 noname -0.1643 25 P2 -5.4628 12.5904 -0.4847 P 1 noname -0.0967 26 O8 -6.3220 12.7026 -1.6654 O.2 1 noname -0.3582 27 O9 -4.5154 11.2952 -0.5243 O.3 1 noname -0.1016 28 O10 -4.6363 13.9328 -0.3017 O.3 1 noname -0.3582 29 P3 -3.6560 10.9576 -1.8281 P 1 noname 0.0386 30 O11 -3.3530 9.5172 -1.7728 O.2 1 noname -0.1917 31 O12 -2.2455 11.6936 -1.9406 O.3 1 noname -0.1495 32 O13 -4.5013 11.2166 -3.1441 O.3 1 noname -0.1615 33 C11 -2.1866 13.0032 -1.3945 C.3 1 noname 0.0916 34 C12 -0.8008 13.6089 -1.6062 C.3 1 noname 0.1173 35 O14 -0.7446 14.9273 -1.0907 O.3 1 noname -0.3196 36 C13 0.3259 12.8393 -0.9080 C.3 1 noname 0.1174 37 C14 0.6696 15.2127 -1.1244 C.3 1 noname 0.1745 38 O15 0.7157 11.6899 -1.6466 O.3 1 noname -0.3871 39 C15 1.4369 13.8764 -0.8820 C.3 1 noname 0.1595 40 N6 1.0032 16.2349 -0.1974 N.2 1 noname -0.0255 41 O16 2.4496 13.6931 -1.8694 O.3 1 noname -0.3813 42 C16 1.5053 17.4359 -0.7009 C.2 1 noname 0.1784 43 C17 0.8070 16.0069 1.1795 C.2 1 noname 0.1557 44 C18 1.8669 18.4801 0.2051 C.2 1 noname 0.0694 45 C19 1.1664 16.9866 2.1387 C.2 1 noname 0.0388 46 C20 2.3517 19.6760 -0.2243 C.2 1 noname 0.0184 47 C21 1.6867 18.1872 1.5856 C.2 1 noname 0.0171 48 O17 1.9807 20.1560 -1.3967 O.3 1 noname -0.2589 49 N7 3.1645 20.3335 0.5055 N.2 1 noname -0.2336 50 H1 -8.4644 12.2563 4.8542 H 1 noname 0.0853 51 H2 -6.1180 10.3602 5.4423 H 1 noname 0.0688 52 H3 -13.5383 7.7671 4.0453 H 1 noname 0.1258 53 H4 -12.0273 6.8855 4.0453 H 1 noname 0.1258 54 H5 -12.2303 11.7099 1.8008 H 1 noname 0.1062 55 H6 -6.8755 13.4960 3.2180 H 1 noname 0.0656 56 H7 -4.5858 11.8261 4.3154 H 1 noname 0.0658 57 H8 -4.8787 13.2202 1.8939 H 1 noname 0.0593 58 H9 -5.1398 11.3510 1.9390 H 1 noname 0.0593 59 H10 -5.2823 13.3784 6.0242 H 1 noname 0.2106 60 H11 -4.7419 9.9054 8.2267 H 1 noname 0.2283 61 H12 -3.7971 13.0453 7.3286 H 1 noname 0.2283 62 H13 -4.7519 10.3759 -3.5341 H 1 noname 0.2283 63 H14 -2.8989 13.5887 -1.9759 H 1 noname 0.0605 64 H15 -2.3339 12.8738 -0.3223 H 1 noname 0.0605 65 H16 -0.6473 13.6519 -2.6844 H 1 noname 0.0659 66 H17 0.0713 12.3918 0.0527 H 1 noname 0.0659 67 H18 0.9170 15.6860 -2.0746 H 1 noname 0.1331 68 H19 0.9546 10.9854 -1.0398 H 1 noname 0.2106 69 H20 2.0538 13.7939 0.0129 H 1 noname 0.0724 70 H21 3.2934 13.5403 -1.4378 H 1 noname 0.2110 71 H22 1.6129 17.5559 -1.7789 H 1 noname 0.1271 72 H23 0.3724 15.0622 1.5062 H 1 noname 0.1263 73 H24 1.0523 16.8300 3.2114 H 1 noname 0.0681 74 H25 1.9777 18.9635 2.2932 H 1 noname 0.0634 75 H26 1.7914 19.4292 -1.9947 H 1 noname 0.2199 76 H27 2.9553 20.1644 1.4790 H 1 noname 0.1898 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 8 1 8 5 6 2 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 11 17 1 18 12 14 1 19 15 18 1 20 15 17 1 21 16 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 23 1 26 19 24 1 27 21 25 1 28 25 26 2 29 25 27 1 30 25 28 1 31 27 29 1 32 29 30 2 33 29 31 1 34 29 32 1 35 31 33 1 36 34 33 1 37 34 35 1 38 34 36 1 39 35 37 1 40 36 38 1 41 36 39 1 42 37 40 1 43 37 39 1 44 39 41 1 45 40 42 2 46 40 43 1 47 42 44 1 48 43 45 2 49 44 46 1 50 44 47 2 51 45 47 1 52 46 48 1 53 46 49 2 54 7 50 1 55 11 51 1 56 13 52 1 57 13 53 1 58 14 54 1 59 15 55 1 60 17 56 1 61 18 57 1 62 18 58 1 63 20 59 1 64 23 60 1 65 24 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 36 66 1 71 37 67 1 72 38 68 1 73 39 69 1 74 41 70 1 75 42 71 1 76 43 72 1 77 45 73 1 78 47 74 1 79 48 75 1 80 49 76 1 @SUBSTRUCTURE 1 noname 1