@MOLECULE 50420737 60 64 1 SMALL USER_CHARGES @ATOM 1 Br1 2.3700 -1.5765 1.6623 Br 1 noname -0.0309 2 C1 1.2890 -0.1147 1.2838 C.2 1 noname -0.0199 3 N1 0.2873 -0.0256 0.4078 N.3 1 noname -0.0751 4 C2 1.3236 1.1570 1.8434 C.2 1 noname 0.0573 5 C3 -0.2545 1.2112 0.4386 C.2 1 noname -0.0234 6 C4 -0.1112 -1.0096 -0.4341 C.2 1 noname -0.0632 7 N2 0.3755 1.9608 1.3494 N.2 1 noname -0.1932 8 C5 2.1654 1.5276 2.9867 C.3 1 noname 0.0434 9 C6 -1.3109 1.5641 -0.4263 C.2 1 noname 0.0833 10 C7 -1.1380 -0.6932 -1.3635 C.2 1 noname 0.0324 11 N3 1.3045 1.7364 4.1586 N.3 1 noname -0.2947 12 N4 -1.6642 0.5757 -1.2979 N.2 1 noname -0.2010 13 N5 -2.0068 2.7226 -0.4020 N.3 1 noname -0.0764 14 C8 -1.6419 -1.6313 -2.3242 C.2 1 noname -0.0020 15 C9 2.0730 2.4366 5.2253 C.3 1 noname 0.0129 16 C10 0.4688 0.5357 4.5066 C.3 1 noname 0.0129 17 C11 -1.5190 3.9102 -1.0755 C.3 1 noname 0.0282 18 C12 -3.3217 2.6478 0.1861 C.3 1 noname 0.0282 19 C13 -2.6702 -1.2781 -3.2534 C.2 1 noname 0.0347 20 C14 -1.1866 -2.9869 -2.4442 C.2 1 noname 0.0347 21 C15 1.6840 1.9943 6.6807 C.3 1 noname 0.0290 22 C16 1.0475 -0.2985 5.6766 C.3 1 noname 0.0290 23 C17 -2.6718 4.6778 -1.8048 C.3 1 noname 0.0599 24 C18 -4.3669 3.0104 -0.9116 C.3 1 noname 0.0599 25 N6 -3.1586 -2.1675 -4.1664 N.2 1 noname -0.2289 26 N7 -1.6939 -3.8499 -3.3653 N.2 1 noname -0.2289 27 N8 1.3625 0.5417 6.8621 N.3 1 noname 0.0110 28 O1 -3.8858 3.8828 -1.9869 O.3 1 noname -0.3786 29 C19 -2.6791 -3.4493 -4.2306 C.2 1 noname 0.0902 30 S1 2.6140 -0.2151 7.7900 S 1 noname -0.0613 31 N9 -3.1707 -4.3074 -5.1348 N.3 1 noname -0.0794 32 O2 2.3097 -0.0311 9.3398 O.2 1 noname -0.1932 33 O3 4.0123 0.4564 7.4411 O.2 1 noname -0.1932 34 C20 2.6760 -1.9701 7.3950 C.3 1 noname 0.0604 35 H1 0.3621 -1.9892 -0.3683 H 1 noname 0.0819 36 H2 2.7983 0.6678 3.2063 H 1 noname 0.0498 37 H3 2.6174 2.4905 2.7487 H 1 noname 0.0498 38 H4 3.1079 2.1324 5.0688 H 1 noname 0.0444 39 H5 1.7926 3.4854 5.1284 H 1 noname 0.0444 40 H6 -0.4832 0.9372 4.8540 H 1 noname 0.0444 41 H7 0.5011 -0.1041 3.6247 H 1 noname 0.0444 42 H8 -1.1476 4.5523 -0.2768 H 1 noname 0.0459 43 H9 -0.8350 3.5383 -1.8384 H 1 noname 0.0459 44 H10 -3.4631 1.6029 0.4621 H 1 noname 0.0459 45 H11 -3.3472 3.4223 0.9527 H 1 noname 0.0459 46 H12 -3.1045 -0.2784 -3.2665 H 1 noname 0.0848 47 H13 -0.4069 -3.3859 -1.7954 H 1 noname 0.0848 48 H14 2.5692 2.1552 7.2961 H 1 noname 0.0458 49 H15 0.7537 2.5099 6.9187 H 1 noname 0.0458 50 H16 0.2597 -0.9774 6.0032 H 1 noname 0.0458 51 H17 2.0049 -0.6964 5.3402 H 1 noname 0.0458 52 H18 -2.9759 5.4961 -1.1520 H 1 noname 0.0580 53 H19 -2.3275 4.8876 -2.8174 H 1 noname 0.0580 54 H20 -4.6232 2.0796 -1.4176 H 1 noname 0.0580 55 H21 -5.1443 3.5958 -0.4207 H 1 noname 0.0580 56 H22 -4.1149 -4.1961 -5.4755 H 1 noname 0.1273 57 H23 -2.5969 -5.0656 -5.4755 H 1 noname 0.1273 58 H24 2.6964 -2.5498 8.3179 H 1 noname 0.0440 59 H25 1.7951 -2.2431 6.8140 H 1 noname 0.0440 60 H26 3.5739 -2.1803 6.8140 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 2 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 10 12 1 16 11 15 1 17 11 16 1 18 13 17 1 19 13 18 1 20 14 19 2 21 14 20 1 22 15 21 1 23 16 22 1 24 17 23 1 25 18 24 1 26 19 25 1 27 20 26 2 28 21 27 1 29 22 27 1 30 23 28 1 31 24 28 1 32 25 29 2 33 26 29 1 34 27 30 1 35 29 31 1 36 30 32 2 37 30 33 2 38 30 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 31 56 1 61 31 57 1 62 34 58 1 63 34 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1