@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441146 39 41 1 SMALL USER_CHARGES @ATOM 1 Br1 7.4321 -12.3469 0.1808 Br 1 noname -0.0490 2 C1 9.1361 -13.0829 0.3088 C.2 1 noname -0.0049 3 C2 10.2440 -12.4308 -0.2561 C.2 1 noname 0.0073 4 C3 9.3441 -14.3028 0.9739 C.2 1 noname 0.0124 5 N1 11.4740 -12.9897 -0.1500 N.2 1 noname -0.2374 6 C4 10.6350 -14.8618 1.0709 C.2 1 noname 0.0404 7 C5 11.7119 -14.1687 0.4839 C.2 1 noname 0.0572 8 O1 10.9000 -16.0417 1.7090 O.3 1 noname -0.2592 9 N2 12.9519 -14.7096 0.5700 N.3 1 noname 0.0586 10 C6 9.8779 -16.8597 2.2890 C.3 1 noname 0.0786 11 C7 14.0879 -14.1796 0.0690 C.2 1 noname 0.0934 12 C8 10.4959 -18.0586 2.8801 C.2 1 noname -0.0434 13 S1 14.1938 -12.6685 -0.7789 S.3 1 noname -0.2166 14 N3 15.2509 -14.8345 0.2121 N.2 1 noname -0.2200 15 C9 10.3769 -18.3336 4.2581 C.2 1 noname -0.0497 16 C10 11.2158 -18.9496 2.0601 C.2 1 noname -0.0497 17 C11 15.8888 -12.9784 -0.9178 C.2 1 noname 0.0069 18 C12 16.2808 -14.1774 -0.3368 C.2 1 noname 0.0307 19 C13 10.9758 -19.4805 4.8082 C.2 1 noname -0.0585 20 C14 11.8148 -20.0975 2.6082 C.2 1 noname -0.0585 21 C15 17.6587 -14.6894 -0.3307 C.3 1 noname 0.0443 22 C16 11.6957 -20.3615 3.9832 C.2 1 noname -0.0611 23 C17 18.1817 -14.9023 1.0982 C.3 1 noname -0.0598 24 H1 10.1340 -11.5417 -0.7460 H 1 noname 0.0852 25 H2 8.5510 -14.7908 1.3919 H 1 noname 0.0663 26 H3 13.0289 -15.5586 1.0320 H 1 noname 0.1382 27 H4 9.3438 -16.2886 3.0521 H 1 noname 0.0623 28 H5 9.1689 -17.1696 1.5181 H 1 noname 0.0623 29 H6 9.8578 -17.6985 4.8642 H 1 noname 0.0626 30 H7 11.3088 -18.7605 1.0612 H 1 noname 0.0626 31 H8 16.5337 -12.3454 -1.3897 H 1 noname 0.0759 32 H9 10.8877 -19.6735 5.8062 H 1 noname 0.0622 33 H10 12.3367 -20.7365 2.0082 H 1 noname 0.0622 34 H11 18.3227 -13.9923 -0.8437 H 1 noname 0.0329 35 H12 17.6797 -15.6433 -0.8587 H 1 noname 0.0329 36 H13 12.1317 -21.1934 4.3823 H 1 noname 0.0622 37 H14 17.5686 -15.6423 1.6163 H 1 noname 0.0234 38 H15 18.1596 -13.9622 1.6513 H 1 noname 0.0234 39 H16 19.2097 -15.2633 1.0523 H 1 noname 0.0234 @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 2 9 6 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 9 11 1 14 9 26 1 15 10 12 1 16 10 27 1 17 10 28 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 16 1 22 13 17 1 23 14 18 1 24 15 19 1 25 15 29 1 26 16 20 2 27 16 30 1 28 17 18 2 29 17 31 1 30 18 21 1 31 19 22 2 32 19 32 1 33 20 22 1 34 20 33 1 35 21 23 1 36 21 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @SUBSTRUCTURE 1 noname 1