@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443984 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.6888 -12.0304 7.7415 Cl 1 noname -0.0642 2 C1 9.2797 -11.2443 7.2186 C.2 1 noname 0.0349 3 C2 8.0746 -11.3133 7.9516 C.2 1 noname 0.0270 4 C3 9.3226 -10.5063 6.0196 C.2 1 noname -0.0097 5 F1 7.9816 -11.9853 9.0677 F 1 noname -0.1617 6 C4 6.9315 -10.6422 7.4816 C.2 1 noname -0.0008 7 C5 8.1776 -9.8452 5.5376 C.2 1 noname -0.0240 8 C6 6.9835 -9.9081 6.2856 C.2 1 noname -0.0392 9 N1 8.2915 -9.1341 4.3866 N.3 1 noname 0.0049 10 C7 7.4185 -9.1371 3.3407 C.2 1 noname 0.0442 11 N2 6.2944 -9.9000 3.3757 N.2 1 noname -0.2405 12 C8 7.6804 -8.3590 2.1907 C.2 1 noname -0.0127 13 C9 5.4063 -9.9440 2.3577 C.2 1 noname 0.0481 14 C10 6.7364 -8.4260 1.1367 C.2 1 noname 0.0543 15 C11 8.8154 -7.5319 2.0477 C.2 1 noname 0.0174 16 N3 5.6373 -9.2069 1.2488 N.2 1 noname -0.2501 17 C12 6.9353 -7.6799 -0.0372 C.2 1 noname 0.0349 18 C13 9.0224 -6.7928 0.8627 C.2 1 noname 0.0245 19 C14 8.0763 -6.8738 -0.1802 C.2 1 noname 0.0519 20 N4 10.0763 -5.9577 0.6838 N.3 1 noname -0.1250 21 O1 8.2283 -6.1658 -1.3341 O.3 1 noname -0.2606 22 C15 11.3753 -6.1997 0.9998 C.2 1 noname 0.0439 23 C16 9.2863 -6.5097 -2.2381 C.3 1 noname 0.0898 24 O2 11.6933 -7.2587 1.5899 O.2 1 noname -0.2729 25 N5 12.3573 -5.3226 0.6249 N.3 1 noname -0.0480 26 C17 9.3432 -5.5327 -3.4111 C.3 1 noname 0.0736 27 C18 9.0702 -7.8557 -2.9371 C.3 1 noname -0.0003 28 C19 12.0903 -4.1136 -0.0940 C.3 1 noname 0.0128 29 C20 13.7393 -5.5856 0.8899 C.3 1 noname 0.0128 30 O3 10.0142 -6.2766 -4.4181 O.3 1 noname -0.3785 31 C21 9.6172 -7.6427 -4.3550 C.3 1 noname 0.0494 32 C22 12.7773 -4.1775 -1.4680 C.3 1 noname 0.0244 33 C23 14.4993 -5.7036 -0.4410 C.3 1 noname 0.0244 34 C24 14.2853 -4.4505 -1.3099 C.3 1 noname 0.2503 35 F2 14.9042 -3.3654 -0.7359 F 1 noname -0.2067 36 F3 14.8432 -4.6505 -2.5489 F 1 noname -0.2067 37 H1 10.1926 -10.4502 5.4856 H 1 noname 0.0656 38 H2 6.0595 -10.6832 8.0097 H 1 noname 0.0654 39 H3 6.1484 -9.4171 5.9627 H 1 noname 0.0640 40 H4 9.1025 -8.6130 4.2797 H 1 noname 0.1357 41 H5 4.5733 -10.5280 2.4248 H 1 noname 0.1062 42 H6 9.4944 -7.4579 2.8058 H 1 noname 0.0648 43 H7 6.2522 -7.7298 -0.7942 H 1 noname 0.0673 44 H8 9.8903 -5.1467 0.1898 H 1 noname 0.1386 45 H9 10.2603 -6.5107 -1.7460 H 1 noname 0.0633 46 H10 9.8962 -4.6296 -3.1501 H 1 noname 0.0593 47 H11 8.3352 -5.2806 -3.7421 H 1 noname 0.0593 48 H12 9.6082 -8.6517 -2.4200 H 1 noname 0.0317 49 H13 8.0062 -8.0907 -2.9840 H 1 noname 0.0317 50 H14 12.4922 -3.2695 0.4689 H 1 noname 0.0438 51 H15 11.0282 -3.9315 -0.2540 H 1 noname 0.0438 52 H16 13.8923 -6.5056 1.4560 H 1 noname 0.0438 53 H17 14.1543 -4.7595 1.4700 H 1 noname 0.0438 54 H18 8.8341 -7.8366 -5.0890 H 1 noname 0.0567 55 H19 10.4732 -8.2907 -4.5430 H 1 noname 0.0567 56 H20 12.6252 -3.2335 -1.9919 H 1 noname 0.0341 57 H21 12.3232 -4.9805 -2.0520 H 1 noname 0.0341 58 H22 15.5643 -5.8345 -0.2389 H 1 noname 0.0341 59 H23 14.1323 -6.5805 -0.9770 H 1 noname 0.0341 @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 37 1 8 6 8 2 9 6 38 1 10 7 9 1 11 7 8 1 12 8 39 1 13 9 10 1 14 9 40 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 41 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 42 1 26 17 19 1 27 17 43 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 44 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 45 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 46 1 43 26 47 1 44 27 31 1 45 27 48 1 46 27 49 1 47 28 32 1 48 28 50 1 49 28 51 1 50 29 33 1 51 29 52 1 52 29 53 1 53 30 31 1 54 31 54 1 55 31 55 1 56 32 34 1 57 32 56 1 58 32 57 1 59 33 34 1 60 33 58 1 61 33 59 1 62 34 35 1 63 34 36 1 @SUBSTRUCTURE 1 noname 1