@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443292 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 13.5462 -12.4995 3.7209 Br 1 noname -0.0508 2 C1 14.9601 -13.6095 4.2060 C.2 1 noname -0.0127 3 C2 14.8980 -14.3534 5.4000 C.2 1 noname -0.0266 4 C3 16.0950 -13.7094 3.3800 C.2 1 noname -0.0266 5 C4 15.9650 -15.1913 5.7650 C.2 1 noname -0.0246 6 C5 17.1620 -14.5473 3.7461 C.2 1 noname -0.0246 7 C6 17.1029 -15.2923 4.9411 C.2 1 noname -0.0272 8 C7 18.1528 -16.1192 5.2941 C.2 1 noname 0.0262 9 N1 18.3818 -17.2302 4.6932 N.2 1 noname -0.2610 10 C8 19.0238 -15.7492 6.3911 C.3 1 noname 0.0637 11 N2 17.7148 -17.7091 3.7272 N.3 1 noname 0.0630 12 N3 19.6277 -14.4612 6.2132 N.3 1 noname 0.0413 13 C9 18.0147 -18.8960 3.1493 C.2 1 noname 0.0564 14 C10 20.5747 -14.1161 5.3142 C.2 1 noname 0.0179 15 C11 19.3407 -13.3562 6.9342 C.2 1 noname -0.0002 16 O1 18.9877 -19.5570 3.5833 O.2 1 noname -0.2841 17 C12 17.2357 -19.3980 2.0774 C.2 1 noname 0.0103 18 N4 21.1946 -14.8951 4.3933 N.2 1 noname -0.0046 19 C13 20.8286 -12.7631 5.5103 C.2 1 noname 0.0883 20 N5 20.0666 -12.3101 6.5113 N.2 1 noname -0.2253 21 C14 18.3727 -13.2681 8.0302 C.3 1 noname 0.0463 22 C15 17.3636 -20.7439 1.6684 C.2 1 noname 0.0194 23 C16 16.3146 -18.5720 1.3934 C.2 1 noname 0.0194 24 O2 22.0195 -14.4380 3.6473 O.2 1 noname -0.1363 25 O3 20.9566 -16.0660 4.3003 O.3 1 noname -0.1363 26 C17 16.5806 -21.2289 0.6095 C.2 1 noname 0.0130 27 C18 15.5536 -19.1019 0.3394 C.2 1 noname 0.0130 28 N6 15.7086 -20.4009 -0.0153 N.2 1 noname -0.2352 29 H1 14.0800 -14.2904 6.0080 H 1 noname 0.0634 30 H2 16.1530 -13.1753 2.5111 H 1 noname 0.0634 31 H3 15.9089 -15.7273 6.6320 H 1 noname 0.0629 32 H4 17.9809 -14.6123 3.1401 H 1 noname 0.0629 33 H5 19.8137 -16.4941 6.5102 H 1 noname 0.0541 34 H6 18.4297 -15.7681 7.3072 H 1 noname 0.0541 35 H7 16.9557 -17.2081 3.3923 H 1 noname 0.1594 36 H8 21.4996 -12.2051 4.9813 H 1 noname 0.0879 37 H9 18.3466 -12.2501 8.4192 H 1 noname 0.0309 38 H10 17.3816 -13.5361 7.6653 H 1 noname 0.0309 39 H11 18.6626 -13.9501 8.8292 H 1 noname 0.0309 40 H12 18.0186 -21.3738 2.1354 H 1 noname 0.0646 41 H13 16.1936 -17.5919 1.6494 H 1 noname 0.0646 42 H14 16.6665 -22.1998 0.3095 H 1 noname 0.0839 43 H15 14.8856 -18.5129 -0.1584 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 2 9 5 31 1 10 6 7 1 11 6 32 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 10 12 1 17 10 33 1 18 10 34 1 19 11 13 1 20 11 35 1 21 12 14 1 22 12 15 1 23 13 16 2 24 13 17 1 25 14 18 1 26 14 19 2 27 15 20 2 28 15 21 1 29 17 22 2 30 17 23 1 31 18 24 2 32 18 25 1 33 19 20 1 34 19 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 26 1 39 22 40 1 40 23 27 2 41 23 41 1 42 26 28 2 43 26 42 1 44 27 28 1 45 27 43 1 @SUBSTRUCTURE 1 noname 1