@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443298 47 49 1 SMALL USER_CHARGES @ATOM 1 Br1 10.8944 4.1736 3.4771 Br 1 noname -0.0508 2 C1 12.3135 2.9685 3.4792 C.2 1 noname -0.0127 3 C2 12.9455 2.6186 2.2701 C.2 1 noname -0.0266 4 C3 12.7595 2.4045 4.6883 C.2 1 noname -0.0266 5 C4 14.0175 1.7115 2.2731 C.2 1 noname -0.0246 6 C5 13.8325 1.4955 4.6903 C.2 1 noname -0.0246 7 C6 14.4685 1.1465 3.4823 C.2 1 noname -0.0272 8 C7 15.5285 0.2595 3.4803 C.2 1 noname 0.0262 9 N1 15.4224 -0.9374 3.0284 N.2 1 noname -0.2611 10 C8 16.8126 0.6696 4.0124 C.3 1 noname 0.0637 11 N2 14.3803 -1.4604 2.5313 N.3 1 noname 0.0626 12 N3 17.3226 1.8517 3.3814 N.3 1 noname 0.0413 13 C9 14.3543 -2.7285 2.0584 C.2 1 noname 0.0513 14 C10 17.7745 1.9748 2.1144 C.2 1 noname 0.0179 15 C11 17.4365 3.0639 3.9655 C.2 1 noname -0.0002 16 O1 15.3923 -3.4285 2.1324 O.2 1 noname -0.2846 17 C12 13.1742 -3.2665 1.4904 C.2 1 noname -0.0200 18 N4 17.8805 1.0238 1.1533 N.2 1 noname -0.0046 19 C13 18.1435 3.3069 1.9564 C.2 1 noname 0.0883 20 N5 17.9335 3.9640 3.1025 N.2 1 noname -0.2253 21 C14 17.0715 3.3949 5.3446 C.3 1 noname 0.0463 22 C15 12.0911 -2.4344 1.1224 C.2 1 noname -0.0162 23 C16 13.0521 -4.6575 1.2694 C.2 1 noname -0.0162 24 O2 18.2955 1.2918 0.0573 O.2 1 noname -0.1363 25 O3 17.5835 -0.1182 1.3634 O.3 1 noname -0.1363 26 C17 10.9249 -2.9764 0.5554 C.2 1 noname -0.0510 27 C18 11.8860 -5.1995 0.7024 C.2 1 noname -0.0510 28 C19 10.8139 -4.3624 0.3404 C.2 1 noname -0.0384 29 C20 9.5878 -4.9124 -0.2575 C.3 1 noname 0.0010 30 H1 12.6314 3.0216 1.3861 H 1 noname 0.0634 31 H2 12.3104 2.6496 5.5724 H 1 noname 0.0634 32 H3 14.4705 1.4656 1.3911 H 1 noname 0.0629 33 H4 14.1475 1.0925 5.5734 H 1 noname 0.0629 34 H5 17.5426 -0.1343 3.8934 H 1 noname 0.0541 35 H6 16.6925 0.8327 5.0855 H 1 noname 0.0541 36 H7 13.5712 -0.9283 2.4814 H 1 noname 0.1594 37 H8 18.5235 3.7180 1.1034 H 1 noname 0.0879 38 H9 17.2724 4.4491 5.5377 H 1 noname 0.0309 39 H10 16.0104 3.2009 5.4987 H 1 noname 0.0309 40 H11 17.6575 2.7869 6.0327 H 1 noname 0.0309 41 H12 12.1420 -1.4242 1.2604 H 1 noname 0.0630 42 H13 13.8142 -5.2885 1.5235 H 1 noname 0.0630 43 H14 10.1558 -2.3563 0.2964 H 1 noname 0.0625 44 H15 11.8209 -6.2075 0.5534 H 1 noname 0.0625 45 H16 9.6497 -5.9974 -0.3575 H 1 noname 0.0279 46 H17 8.7317 -4.6684 0.3735 H 1 noname 0.0279 47 H18 9.4367 -4.4783 -1.2466 H 1 noname 0.0279 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 2 9 5 32 1 10 6 7 1 11 6 33 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 10 12 1 17 10 34 1 18 10 35 1 19 11 13 1 20 11 36 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 37 1 35 21 38 1 36 21 39 1 37 21 40 1 38 22 26 1 39 22 41 1 40 23 27 2 41 23 42 1 42 26 28 2 43 26 43 1 44 27 28 1 45 27 44 1 46 28 29 1 47 29 45 1 48 29 46 1 49 29 47 1 @SUBSTRUCTURE 1 noname 1