@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3561 39 41 1 SMALL USER_CHARGES @ATOM 1 Br1 4.2488 5.0468 -3.8056 Br 1 noname -0.0507 2 C1 3.5237 5.1579 -2.0945 C.2 1 noname -0.0249 3 C2 2.4146 4.3649 -1.7434 C.2 1 noname -0.0324 4 C3 4.0807 6.0360 -1.1464 C.2 1 noname -0.0571 5 C4 1.8646 4.4360 -0.4453 C.2 1 noname -0.0232 6 C5 3.5276 6.1230 0.1426 C.2 1 noname -0.0547 7 N1 0.7815 3.7110 -0.0653 N.3 1 noname 0.0046 8 C6 2.4215 5.3301 0.4887 C.2 1 noname -0.0552 9 C7 0.5814 2.3810 -0.2822 C.2 1 noname 0.0331 10 N2 1.5184 1.6340 -0.9222 N.2 1 noname -0.2553 11 C8 -0.5986 1.7540 0.1717 C.2 1 noname -0.0313 12 C9 1.3704 0.3100 -1.1532 C.2 1 noname 0.0412 13 C10 -0.7316 0.3660 -0.0792 C.2 1 noname 0.0450 14 C11 -1.6356 2.4331 0.8468 C.2 1 noname 0.0239 15 N3 0.2452 -0.3089 -0.7281 N.2 1 noname -0.2646 16 C12 2.4174 -0.4319 -1.8512 C.3 1 noname 0.0642 17 C13 -1.8797 -0.3219 0.3488 C.2 1 noname 0.0372 18 C14 -2.7907 1.7461 1.2629 C.2 1 noname 0.0445 19 C15 -2.9028 0.3571 1.0329 C.2 1 noname 0.0611 20 O1 -3.7628 2.4651 1.8860 O.3 1 noname -0.2655 21 O2 -3.9809 -0.3668 1.4420 O.3 1 noname -0.2629 22 C16 -5.0559 2.5592 1.2810 C.3 1 noname 0.0424 23 C17 -4.2759 -0.4537 2.8381 C.3 1 noname 0.0424 24 H1 1.9996 3.7349 -2.4324 H 1 noname 0.0651 25 H2 4.8847 6.6181 -1.3864 H 1 noname 0.0634 26 H3 3.9296 6.7641 0.8276 H 1 noname 0.0623 27 H4 0.1064 4.1781 0.4497 H 1 noname 0.1357 28 H5 2.0255 5.4011 1.4267 H 1 noname 0.0639 29 H6 -1.5647 3.4341 1.0309 H 1 noname 0.0659 30 H7 2.1313 -1.4799 -1.9531 H 1 noname 0.0312 31 H8 2.5673 -0.0028 -2.8421 H 1 noname 0.0312 32 H9 3.3463 -0.3668 -1.2851 H 1 noname 0.0312 33 H10 -1.9687 -1.3229 0.1719 H 1 noname 0.0674 34 H11 -5.6850 3.2032 1.8961 H 1 noname 0.0535 35 H12 -4.9740 2.9943 0.2840 H 1 noname 0.0535 36 H13 -5.5260 1.5772 1.2100 H 1 noname 0.0535 37 H14 -5.1410 -1.1027 2.9732 H 1 noname 0.0535 38 H15 -3.4280 -0.8817 3.3762 H 1 noname 0.0535 39 H16 -4.5080 0.5283 3.2512 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 26 1 12 7 9 1 13 7 27 1 14 8 28 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 16 1 22 13 17 2 23 13 15 1 24 14 18 1 25 14 29 1 26 16 30 1 27 16 31 1 28 16 32 1 29 17 19 1 30 17 33 1 31 18 20 1 32 18 19 2 33 19 21 1 34 20 22 1 35 21 23 1 36 22 34 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @SUBSTRUCTURE 1 noname 1