@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442775 45 47 1 SMALL USER_CHARGES @ATOM 1 Br1 14.5493 -13.2863 -0.2681 Br 1 noname -0.0508 2 C1 16.1722 -12.6423 0.3778 C.2 1 noname -0.0256 3 C2 17.2482 -13.5232 0.5889 C.2 1 noname -0.0346 4 C3 16.3272 -11.2723 0.6599 C.2 1 noname -0.0346 5 C4 18.4711 -13.0352 1.0809 C.2 1 noname -0.0491 6 C5 17.5521 -10.7892 1.1499 C.2 1 noname -0.0491 7 C6 18.6360 -11.6642 1.3669 C.2 1 noname -0.0498 8 C7 19.9229 -11.1431 1.9030 C.3 1 noname 0.0328 9 C8 20.2868 -11.7721 3.2780 C.3 1 noname 0.0938 10 C9 21.0508 -11.3821 0.8670 C.3 1 noname -0.0032 11 O1 21.4847 -11.1600 3.7650 O.3 1 noname -0.3467 12 C10 19.2208 -11.6040 4.2970 C.2 1 noname -0.0420 13 N1 22.2297 -10.6540 1.1831 N.3 1 noname 0.0217 14 C11 22.2647 -11.8539 4.7370 C.3 1 noname 0.1469 15 C12 18.5777 -12.7289 4.8530 C.2 1 noname -0.0487 16 C13 18.8367 -10.3150 4.7230 C.2 1 noname -0.0487 17 N2 22.2966 -9.3621 1.2801 N.2 1 noname -0.2171 18 C14 23.4436 -11.1680 1.4161 C.2 1 noname -0.0261 19 O2 22.7456 -13.0718 4.1731 O.3 1 noname -0.3585 20 C15 17.5658 -12.5689 5.8150 C.2 1 noname -0.0583 21 C16 17.8247 -10.1529 5.6841 C.2 1 noname -0.0583 22 N3 23.5035 -8.9890 1.5781 N.2 1 noname -0.1615 23 C17 24.2625 -10.0880 1.6782 C.2 1 noname 0.0570 24 C18 23.5665 -13.8807 5.0081 C.3 1 noname 0.0384 25 C19 17.1877 -11.2809 6.2301 C.2 1 noname -0.0610 26 H1 17.1511 -14.5191 0.3889 H 1 noname 0.0634 27 H2 15.5551 -10.6212 0.5129 H 1 noname 0.0634 28 H3 19.2430 -13.6851 1.2330 H 1 noname 0.0626 29 H4 17.6510 -9.7942 1.3540 H 1 noname 0.0626 30 H5 19.8428 -10.0631 2.0410 H 1 noname 0.0399 31 H6 20.4868 -12.8340 3.1150 H 1 noname 0.0662 32 H7 20.7157 -11.0500 -0.1168 H 1 noname 0.0498 33 H8 21.2727 -12.4510 0.8121 H 1 noname 0.0498 34 H9 23.1096 -11.2259 5.0201 H 1 noname 0.0883 35 H10 21.6607 -12.0639 5.6210 H 1 noname 0.0883 36 H11 18.8437 -13.6679 4.5561 H 1 noname 0.0626 37 H12 19.2967 -9.4920 4.3331 H 1 noname 0.0626 38 H13 23.7075 -12.1539 1.4162 H 1 noname 0.0826 39 H14 17.1037 -13.3878 6.2110 H 1 noname 0.0622 40 H15 17.5517 -9.2169 5.9851 H 1 noname 0.0622 41 H16 25.2564 -10.1199 1.9042 H 1 noname 0.0873 42 H17 23.8555 -14.7787 4.4631 H 1 noname 0.0530 43 H18 24.4635 -13.3297 5.2921 H 1 noname 0.0530 44 H19 23.0145 -14.1667 5.9051 H 1 noname 0.0530 45 H20 16.4527 -11.1638 6.9281 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 30 1 16 9 11 1 17 9 12 1 18 9 31 1 19 10 13 1 20 10 32 1 21 10 33 1 22 11 14 1 23 12 15 2 24 12 16 1 25 13 17 1 26 13 18 1 27 14 19 1 28 14 34 1 29 14 35 1 30 15 20 1 31 15 36 1 32 16 21 2 33 16 37 1 34 17 22 2 35 18 23 2 36 18 38 1 37 19 24 1 38 20 25 2 39 20 39 1 40 21 25 1 41 21 40 1 42 22 23 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1