@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443978 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3806 -5.7853 -3.4157 Cl 1 noname -0.0642 2 C1 4.1866 -6.6403 -1.9647 C.2 1 noname 0.0349 3 C2 3.0646 -6.4412 -1.1286 C.2 1 noname 0.0270 4 C3 5.1745 -7.5722 -1.5897 C.2 1 noname -0.0097 5 F1 2.1205 -5.5901 -1.4296 F 1 noname -0.1617 6 C4 2.9415 -7.1782 0.0623 C.2 1 noname -0.0008 7 C5 5.0655 -8.2972 -0.3836 C.2 1 noname -0.0240 8 C6 3.9335 -8.1021 0.4294 C.2 1 noname -0.0392 9 N1 5.9835 -9.2161 0.0143 N.3 1 noname 0.0049 10 C7 7.3384 -9.0721 -0.0095 C.2 1 noname 0.0442 11 N2 7.9054 -7.9220 -0.4575 N.2 1 noname -0.2405 12 C8 8.1774 -10.1110 0.4514 C.2 1 noname -0.0127 13 C9 9.2433 -7.7269 -0.4915 C.2 1 noname 0.0481 14 C10 9.5754 -9.8830 0.4074 C.2 1 noname 0.0543 15 C11 7.7004 -11.3420 0.9474 C.2 1 noname 0.0174 16 N3 10.0633 -8.7089 -0.0584 N.2 1 noname -0.2501 17 C12 10.4693 -10.8719 0.8494 C.2 1 noname 0.0349 18 C13 8.5993 -12.3279 1.3945 C.2 1 noname 0.0245 19 C14 9.9903 -12.1039 1.3415 C.2 1 noname 0.0519 20 N4 8.1203 -13.5009 1.8675 N.3 1 noname -0.1254 21 O1 10.8062 -13.1028 1.7935 O.3 1 noname -0.2606 22 C15 7.7643 -13.7068 3.1555 C.2 1 noname 0.0425 23 C16 12.2352 -13.0758 1.6916 C.3 1 noname 0.0898 24 O2 7.3442 -14.8438 3.4656 O.2 1 noname -0.2737 25 N5 7.8512 -12.7368 4.0936 N.3 1 noname -0.0503 26 C17 12.7251 -13.2267 0.2446 C.3 1 noname 0.0736 27 C18 12.8372 -14.2887 2.4136 C.3 1 noname -0.0003 28 C19 7.4832 -12.9458 5.4486 C.3 1 noname 0.0655 29 O3 13.8981 -14.0197 0.3517 O.3 1 noname -0.3785 30 C20 13.6911 -14.9987 1.3587 C.3 1 noname 0.0494 31 C21 7.6691 -11.7957 6.1577 C.1 1 noname -0.1003 32 C22 7.8321 -10.7877 6.7787 C.1 1 noname -0.1090 33 H1 5.9815 -7.7292 -2.1966 H 1 noname 0.0656 34 H2 2.1305 -7.0441 0.6664 H 1 noname 0.0654 35 H3 3.8314 -8.6300 1.2974 H 1 noname 0.0640 36 H4 5.6364 -10.0351 0.3984 H 1 noname 0.1357 37 H5 9.6273 -6.8479 -0.8384 H 1 noname 0.1062 38 H6 6.6973 -11.5279 0.9895 H 1 noname 0.0648 39 H7 11.4713 -10.6889 0.8155 H 1 noname 0.0673 40 H8 8.0463 -14.2478 1.2535 H 1 noname 0.1385 41 H9 12.6441 -12.1667 2.1347 H 1 noname 0.0633 42 H10 8.1812 -11.8647 3.8276 H 1 noname 0.1334 43 H11 11.9791 -13.7547 -0.3522 H 1 noname 0.0593 44 H12 12.9491 -12.2597 -0.2042 H 1 noname 0.0593 45 H13 12.0591 -14.9577 2.7847 H 1 noname 0.0317 46 H14 13.4651 -13.9537 3.2407 H 1 noname 0.0317 47 H15 8.0992 -13.7357 5.8827 H 1 noname 0.0572 48 H16 6.4322 -13.2347 5.5077 H 1 noname 0.0572 49 H17 13.1411 -15.8436 0.9417 H 1 noname 0.0567 50 H18 14.6401 -15.3376 1.7767 H 1 noname 0.0567 51 H19 7.9571 -10.0106 7.2568 H 1 noname 0.1238 @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 6 8 2 9 6 34 1 10 7 9 1 11 7 8 1 12 8 35 1 13 9 10 1 14 9 36 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 37 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 38 1 26 17 19 1 27 17 39 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 40 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 41 1 39 25 28 1 40 25 42 1 41 26 29 1 42 26 43 1 43 26 44 1 44 27 30 1 45 27 45 1 46 27 46 1 47 28 31 1 48 28 47 1 49 28 48 1 50 29 30 1 51 30 49 1 52 30 50 1 53 31 32 3 54 32 51 1 @SUBSTRUCTURE 1 noname 1