@MOLECULE 50365507 63 68 1 SMALL USER_CHARGES @ATOM 1 Br1 2.3776 -1.5841 1.6929 Br 1 noname -0.0309 2 C1 1.3009 -0.1226 1.3017 C.2 1 noname -0.0198 3 N1 0.3089 -0.0350 0.4205 N.3 1 noname -0.0750 4 C2 1.3320 1.1506 1.8571 C.2 1 noname 0.0573 5 C3 -0.2362 1.2117 0.4470 C.2 1 noname -0.0251 6 C4 -0.0788 -1.0152 -0.4190 C.2 1 noname -0.0648 7 N2 0.3848 1.9577 1.3589 N.2 1 noname -0.1935 8 C5 2.1615 1.5193 3.0033 C.3 1 noname 0.0434 9 C6 -1.2810 1.5582 -0.4253 C.2 1 noname 0.0826 10 C7 -1.0974 -0.6993 -1.3575 C.2 1 noname 0.0310 11 N3 1.2945 1.7244 4.1669 N.3 1 noname -0.2947 12 N4 -1.6180 0.5694 -1.2894 N.2 1 noname -0.2027 13 N5 -1.9890 2.7166 -0.4184 N.3 1 noname -0.0765 14 C8 -1.6189 -1.6140 -2.3378 C.2 1 noname 0.0011 15 C9 2.0578 2.4209 5.2374 C.3 1 noname 0.0129 16 C10 0.4553 0.5223 4.5051 C.3 1 noname 0.0129 17 C11 -1.5017 3.9024 -1.0929 C.3 1 noname 0.0282 18 C12 -3.3096 2.6357 0.1539 C.3 1 noname 0.0282 19 C13 -2.6464 -1.2465 -3.2737 C.2 1 noname 0.0184 20 C14 -1.1437 -2.9692 -2.4364 C.2 1 noname -0.0245 21 C15 1.6559 1.9773 6.6858 C.3 1 noname 0.0290 22 C16 1.0282 -0.3131 5.6735 C.3 1 noname 0.0290 23 C17 -2.6500 4.6696 -1.8299 C.3 1 noname 0.0599 24 C18 -4.3450 2.9845 -0.9567 C.3 1 noname 0.0599 25 C19 -3.1444 -2.1576 -4.2230 C.2 1 noname -0.0506 26 C20 -3.3700 -0.0780 -3.5191 C.2 1 noname 0.0325 27 C21 -1.6449 -3.8931 -3.3925 C.2 1 noname -0.0402 28 N6 1.3360 0.5225 6.8630 N.3 1 noname 0.0110 29 O1 -3.8718 3.8856 -2.0110 O.3 1 noname -0.3786 30 N7 -4.0822 -1.5574 -4.9606 N.3 1 noname -0.0151 31 C22 -2.6561 -3.4842 -4.2978 C.2 1 noname -0.0261 32 N8 -4.2088 -0.3337 -4.5390 N.2 1 noname -0.2941 33 S1 2.5861 -0.2346 7.7924 S 1 noname -0.0613 34 O2 2.2806 -0.0495 9.3418 O.2 1 noname -0.1932 35 O3 3.9852 0.4360 7.4444 O.2 1 noname -0.1932 36 C23 2.6475 -1.9898 7.3984 C.3 1 noname 0.0604 37 H1 0.3971 -1.9929 -0.3442 H 1 noname 0.0819 38 H2 2.7942 0.6601 3.2257 H 1 noname 0.0498 39 H3 2.6138 2.4832 2.7699 H 1 noname 0.0498 40 H4 3.0929 2.1135 5.0883 H 1 noname 0.0444 41 H5 1.7817 3.4709 5.1402 H 1 noname 0.0444 42 H6 -0.4986 0.9218 4.8493 H 1 noname 0.0444 43 H7 0.4923 -0.1153 3.6219 H 1 noname 0.0444 44 H8 -1.1340 4.5462 -0.2939 H 1 noname 0.0459 45 H9 -0.8141 3.5286 -1.8516 H 1 noname 0.0459 46 H10 -3.4465 1.5913 0.4341 H 1 noname 0.0459 47 H11 -3.3493 3.4142 0.9159 H 1 noname 0.0459 48 H12 -0.3664 -3.3125 -1.7538 H 1 noname 0.0629 49 H13 2.5347 2.1410 7.3096 H 1 noname 0.0458 50 H14 0.7222 2.4914 6.9139 H 1 noname 0.0458 51 H15 0.2395 -0.9941 5.9932 H 1 noname 0.0458 52 H16 1.9877 -0.7085 5.3402 H 1 noname 0.0458 53 H17 -2.9494 5.4949 -1.1838 H 1 noname 0.0580 54 H18 -2.3021 4.8695 -2.8434 H 1 noname 0.0580 55 H19 -4.5655 2.0542 -1.4802 H 1 noname 0.0580 56 H20 -5.1473 3.5401 -0.4713 H 1 noname 0.0580 57 H21 -3.2928 0.8772 -2.9997 H 1 noname 0.0863 58 H22 -1.2555 -4.9105 -3.4313 H 1 noname 0.0623 59 H23 -4.6120 -1.9647 -5.7178 H 1 noname 0.1754 60 H24 -3.0517 -4.1783 -5.0393 H 1 noname 0.0643 61 H25 2.6677 -2.5690 8.3216 H 1 noname 0.0440 62 H26 1.7665 -2.2628 6.8175 H 1 noname 0.0440 63 H27 3.5453 -2.2007 6.8175 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 19 26 1 28 20 27 2 29 21 28 1 30 22 28 1 31 23 29 1 32 24 29 1 33 25 30 1 34 25 31 2 35 26 32 2 36 27 31 1 37 28 33 1 38 30 32 1 39 33 34 2 40 33 35 2 41 33 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 15 40 1 46 15 41 1 47 16 42 1 48 16 43 1 49 17 44 1 50 17 45 1 51 18 46 1 52 18 47 1 53 20 48 1 54 21 49 1 55 21 50 1 56 22 51 1 57 22 52 1 58 23 53 1 59 23 54 1 60 24 55 1 61 24 56 1 62 26 57 1 63 27 58 1 64 30 59 1 65 31 60 1 66 36 61 1 67 36 62 1 68 36 63 1 @SUBSTRUCTURE 1 noname 1