@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446983 43 46 1 SMALL USER_CHARGES @ATOM 1 F1 10.9926 -12.2966 0.4311 F 1 noname -0.1490 2 C1 11.6636 -11.1955 0.2392 C.2 1 noname 0.0914 3 C2 12.8946 -10.9705 0.8732 C.2 1 noname 0.0702 4 C3 11.1836 -10.1875 -0.6097 C.2 1 noname 0.0702 5 N1 13.5696 -9.8164 0.6563 N.2 1 noname -0.1930 6 N2 11.9015 -9.0524 -0.7897 N.2 1 noname -0.1930 7 C4 13.0895 -8.8514 -0.1686 C.2 1 noname 0.0640 8 C5 13.8405 -7.6033 -0.3826 C.3 1 noname 0.0715 9 N3 14.0105 -6.9482 0.8714 N.3 1 noname -0.0619 10 C6 15.2005 -7.9032 -1.0436 C.3 1 noname -0.0420 11 C7 14.4364 -5.6771 1.0014 C.2 1 noname 0.0882 12 N4 14.7344 -4.9131 -0.0735 N.2 1 noname -0.2315 13 N5 14.5614 -5.1431 2.2365 N.2 1 noname -0.2434 14 C8 15.1594 -3.6280 0.0195 C.2 1 noname 0.0539 15 C9 14.9784 -3.8670 2.4135 C.2 1 noname 0.0359 16 N6 15.4474 -2.9080 -1.0974 N.3 1 noname 0.0393 17 C10 15.2983 -3.0500 1.3006 C.2 1 noname -0.0058 18 C11 15.1003 -3.3330 3.7066 C.2 1 noname 0.0448 19 C12 15.3553 -3.3479 -2.3753 C.2 1 noname 0.0348 20 C13 15.7293 -1.7239 1.5156 C.2 1 noname 0.0009 21 N7 15.5193 -2.0529 3.8716 N.2 1 noname -0.2388 22 N8 14.9732 -4.5609 -2.8113 N.2 1 noname -0.2137 23 C14 15.6572 -2.5739 -3.4873 C.2 1 noname -0.1114 24 C15 15.8333 -1.2428 2.8307 C.2 1 noname 0.0076 25 C16 15.0382 -4.5319 -4.1533 C.2 1 noname -0.0438 26 N9 15.4532 -3.3268 -4.5753 N.3 1 noname -0.0743 27 C17 15.6352 -2.9368 -5.9293 C.3 1 noname -0.0673 28 H1 13.2846 -11.6755 1.5003 H 1 noname 0.0872 29 H2 10.2925 -10.3044 -1.0937 H 1 noname 0.0872 30 H3 13.2624 -6.9622 -1.0515 H 1 noname 0.0550 31 H4 13.7864 -7.4382 1.6784 H 1 noname 0.1320 32 H5 15.8205 -8.5022 -0.3745 H 1 noname 0.0251 33 H6 15.7184 -6.9712 -1.2685 H 1 noname 0.0251 34 H7 15.0484 -8.4482 -1.9766 H 1 noname 0.0251 35 H8 15.7453 -1.9949 -0.9713 H 1 noname 0.1373 36 H9 14.8743 -3.9029 4.5227 H 1 noname 0.0862 37 H10 15.9663 -1.1098 0.7357 H 1 noname 0.0647 38 H11 15.9772 -1.6048 -3.4763 H 1 noname 0.0825 39 H12 16.1432 -0.2868 3.0038 H 1 noname 0.0839 40 H13 14.8041 -5.3168 -4.7623 H 1 noname 0.1015 41 H14 14.6901 -3.0278 -6.4663 H 1 noname 0.0436 42 H15 16.3761 -3.5848 -6.4003 H 1 noname 0.0436 43 H16 15.9791 -1.9027 -5.9933 H 1 noname 0.0436 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 6 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 8 30 1 14 9 11 1 15 9 31 1 16 10 32 1 17 10 33 1 18 10 34 1 19 11 12 1 20 11 13 2 21 12 14 2 22 13 15 1 23 14 16 1 24 14 17 1 25 15 18 2 26 15 17 1 27 16 19 1 28 16 35 1 29 17 20 2 30 18 21 1 31 18 36 1 32 19 22 1 33 19 23 2 34 20 24 1 35 20 37 1 36 21 24 2 37 22 25 2 38 23 26 1 39 23 38 1 40 24 39 1 41 25 26 1 42 25 40 1 43 26 27 1 44 27 41 1 45 27 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1