@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443497 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 18.6857 -12.1280 -2.3454 Cl 1 noname -0.0804 2 C1 17.4148 -12.4959 -1.2924 C.2 1 noname -0.0088 3 C2 17.1667 -13.8318 -0.9064 C.2 1 noname 0.0282 4 C3 16.5897 -11.4699 -0.7854 C.2 1 noname 0.0044 5 N1 16.1478 -14.1247 -0.0534 N.2 1 noname -0.2436 6 C4 15.5378 -11.8128 0.0825 C.2 1 noname 0.0019 7 C5 15.3528 -13.1437 0.4335 C.2 1 noname 0.0660 8 C6 14.5728 -11.0578 0.7536 C.2 1 noname -0.0014 9 N2 14.3218 -13.2176 1.2796 N.3 1 noname -0.0295 10 C7 14.4597 -9.6459 0.7216 C.2 1 noname -0.0355 11 C8 13.8087 -11.9877 1.4905 C.2 1 noname -0.0862 12 C9 14.4587 -8.9498 -0.5062 C.2 1 noname -0.0328 13 C10 14.3617 -8.9028 1.9186 C.2 1 noname -0.0411 14 C11 12.6668 -11.7827 2.3066 C.2 1 noname -0.0449 15 C12 14.3636 -7.5448 -0.5501 C.2 1 noname -0.0420 16 C13 14.2596 -7.5029 1.8867 C.2 1 noname -0.0531 17 C14 12.4357 -12.6346 3.4086 C.2 1 noname -0.0333 18 C15 11.7168 -10.7747 2.0306 C.2 1 noname -0.0333 19 C16 14.2596 -6.8258 0.6558 C.2 1 noname -0.0462 20 C17 14.3666 -6.8478 -1.8490 C.3 1 noname 0.0382 21 C18 11.3058 -12.4666 4.2265 C.2 1 noname -0.0243 22 C19 10.5858 -10.6077 2.8486 C.2 1 noname -0.0243 23 N3 15.6005 -7.0578 -2.5099 N.3 1 noname 0.0029 24 C20 10.3708 -11.4476 3.9536 C.2 1 noname 0.0010 25 S1 15.6714 -7.8367 -3.9968 S 1 noname -0.0651 26 O1 9.2508 -11.2225 4.7006 O.3 1 noname -0.2770 27 O2 17.2173 -7.9847 -4.3308 O.2 1 noname -0.1943 28 O3 14.6104 -9.0206 -3.9758 O.2 1 noname -0.1943 29 C21 15.0144 -6.6387 -5.1667 C.3 1 noname 0.0602 30 C22 8.9227 -12.0075 5.8506 C.3 1 noname 0.0423 31 H1 17.7527 -14.5887 -1.2603 H 1 noname 0.0856 32 H2 16.7537 -10.4949 -1.0423 H 1 noname 0.0646 33 H3 13.9797 -14.0386 1.6666 H 1 noname 0.1543 34 H4 14.5226 -9.4678 -1.3851 H 1 noname 0.0632 35 H5 14.3686 -9.3768 2.8236 H 1 noname 0.0629 36 H6 14.1886 -6.9758 2.7577 H 1 noname 0.0622 37 H7 13.0957 -13.3815 3.6326 H 1 noname 0.0630 38 H8 11.8277 -10.1607 1.2227 H 1 noname 0.0630 39 H9 14.1875 -5.8079 0.6418 H 1 noname 0.0626 40 H10 14.2295 -5.7738 -1.7150 H 1 noname 0.0492 41 H11 13.5476 -7.2247 -2.4630 H 1 noname 0.0492 42 H12 11.1677 -13.0915 5.0206 H 1 noname 0.0650 43 H13 9.9128 -9.8717 2.6327 H 1 noname 0.0650 44 H14 16.4233 -6.7588 -2.0949 H 1 noname 0.1442 45 H15 15.0434 -7.0627 -6.1696 H 1 noname 0.0440 46 H16 13.9844 -6.4007 -4.9017 H 1 noname 0.0440 47 H17 15.6183 -5.7328 -5.1357 H 1 noname 0.0440 48 H18 7.9887 -11.6374 6.2746 H 1 noname 0.0535 49 H19 8.7917 -13.0534 5.5696 H 1 noname 0.0535 50 H20 9.7086 -11.9244 6.6026 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 2 9 6 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 8 11 2 14 9 11 1 15 9 33 1 16 10 12 2 17 10 13 1 18 11 14 1 19 12 15 1 20 12 34 1 21 13 16 2 22 13 35 1 23 14 17 2 24 14 18 1 25 15 19 2 26 15 20 1 27 16 19 1 28 16 36 1 29 17 21 1 30 17 37 1 31 18 22 2 32 18 38 1 33 19 39 1 34 20 23 1 35 20 40 1 36 20 41 1 37 21 24 2 38 21 42 1 39 22 24 1 40 22 43 1 41 23 25 1 42 23 44 1 43 24 26 1 44 25 27 2 45 25 28 2 46 25 29 1 47 26 30 1 48 29 45 1 49 29 46 1 50 29 47 1 51 30 48 1 52 30 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1