@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446256 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 11.3464 -0.2608 8.3701 F 1 noname -0.1587 2 C1 10.7564 -0.4397 9.5201 C.2 1 noname 0.0471 3 C2 9.3683 -0.6867 9.6002 C.2 1 noname 0.0381 4 C3 11.5253 -0.3747 10.6942 C.2 1 noname 0.0076 5 N1 8.5623 -0.7457 8.5092 N.3 1 noname -0.1118 6 C4 8.7673 -0.8336 10.8643 C.2 1 noname 0.0130 7 C5 10.9163 -0.5397 11.9482 C.2 1 noname -0.0128 8 C6 8.6842 -1.6196 7.4823 C.2 1 noname 0.1217 9 C7 9.5262 -0.7686 12.0553 C.2 1 noname -0.0068 10 O1 7.8252 -1.5256 6.5763 O.2 1 noname -0.2542 11 N2 9.6822 -2.5436 7.4343 N.3 1 noname -0.1260 12 C8 8.8462 -0.9376 13.3673 C.3 1 noname 0.4161 13 C9 9.8991 -3.4535 6.4494 C.2 1 noname -0.0184 14 F2 9.6881 -0.8516 14.4524 F 1 noname -0.1661 15 F3 7.8842 0.0303 13.5293 F 1 noname -0.1661 16 F4 8.2382 -2.1686 13.4284 F 1 noname -0.1661 17 C10 11.2331 -3.7365 6.1074 C.2 1 noname -0.0296 18 C11 8.8631 -4.1545 5.7984 C.2 1 noname -0.0296 19 C12 11.5310 -4.6825 5.1115 C.2 1 noname -0.0378 20 C13 9.1591 -5.1014 4.8035 C.2 1 noname -0.0378 21 C14 10.4960 -5.3704 4.4395 C.2 1 noname -0.0389 22 C15 10.7969 -6.3384 3.4446 C.2 1 noname -0.0235 23 C16 10.3499 -6.2513 2.0926 C.2 1 noname -0.0010 24 C17 11.5679 -7.4543 3.8416 C.2 1 noname -0.0332 25 C18 10.6659 -7.3013 1.1787 C.2 1 noname -0.0451 26 C19 9.6149 -5.1423 1.6097 C.2 1 noname -0.0450 27 C20 11.8788 -8.4783 2.9377 C.2 1 noname -0.0509 28 C21 10.2128 -7.2073 -0.1572 C.2 1 noname 0.0272 29 C22 11.4258 -8.4062 1.6157 C.2 1 noname -0.0304 30 C23 9.1959 -5.1042 0.2727 C.2 1 noname -0.0069 31 N3 9.5028 -6.1272 -0.5561 N.2 1 noname -0.2697 32 N4 10.4548 -8.1522 -1.0811 N.3 1 noname -0.1165 33 H1 12.5302 -0.2007 10.6402 H 1 noname 0.0654 34 H2 7.8012 -0.1466 8.4843 H 1 noname 0.1386 35 H3 7.7612 -0.9966 10.9233 H 1 noname 0.0646 36 H4 11.4942 -0.4866 12.7873 H 1 noname 0.0629 37 H5 10.3351 -2.5135 8.1494 H 1 noname 0.1385 38 H6 11.9960 -3.2494 6.5795 H 1 noname 0.0639 39 H7 7.8890 -3.9845 6.0505 H 1 noname 0.0639 40 H8 12.5080 -4.8634 4.8765 H 1 noname 0.0629 41 H9 8.3910 -5.5984 4.3486 H 1 noname 0.0629 42 H10 11.9008 -7.5363 4.8046 H 1 noname 0.0629 43 H11 9.3828 -4.3542 2.2137 H 1 noname 0.0645 44 H12 12.4318 -9.2783 3.2457 H 1 noname 0.0623 45 H13 11.6618 -9.1642 0.9737 H 1 noname 0.0630 46 H14 8.6628 -4.3072 -0.0751 H 1 noname 0.0840 47 H15 10.1198 -8.0352 -1.9831 H 1 noname 0.1258 48 H16 10.9587 -8.9462 -0.8491 H 1 noname 0.1258 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 33 1 8 5 8 1 9 5 34 1 10 6 9 2 11 6 35 1 12 7 9 1 13 7 36 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 37 1 19 12 14 1 20 12 15 1 21 12 16 1 22 13 17 2 23 13 18 1 24 17 19 1 25 17 38 1 26 18 20 2 27 18 39 1 28 19 21 2 29 19 40 1 30 20 21 1 31 20 41 1 32 21 22 1 33 22 23 1 34 22 24 2 35 23 25 1 36 23 26 2 37 24 27 1 38 24 42 1 39 25 28 2 40 25 29 1 41 26 30 1 42 26 43 1 43 27 29 2 44 27 44 1 45 28 31 1 46 28 32 1 47 29 45 1 48 30 31 2 49 30 46 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1