@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443496 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.9708 -16.1628 0.2620 Cl 1 noname -0.0804 2 C1 9.6568 -16.0317 0.2571 C.2 1 noname -0.0087 3 C2 10.4658 -17.1827 0.1261 C.2 1 noname 0.0286 4 C3 10.2728 -14.7686 0.3821 C.2 1 noname 0.0049 5 N1 11.8218 -17.0756 0.1172 N.2 1 noname -0.2425 6 C4 11.6778 -14.6996 0.3812 C.2 1 noname 0.0028 7 C5 12.4188 -15.8655 0.2392 C.2 1 noname 0.0739 8 C6 12.5758 -13.6345 0.4703 C.2 1 noname 0.0058 9 N2 13.7168 -15.5465 0.2443 N.3 1 noname -0.0212 10 C7 12.2307 -12.2644 0.5593 C.2 1 noname -0.0355 11 C8 13.8588 -14.2145 0.3953 C.2 1 noname -0.0841 12 C9 12.7807 -11.3313 -0.3455 C.2 1 noname -0.0326 13 C10 11.3306 -11.8043 1.5444 C.2 1 noname -0.0407 14 C11 15.1278 -13.6054 0.4953 C.2 1 noname 0.0185 15 C12 12.4776 -9.9581 -0.2515 C.2 1 noname -0.0423 16 C13 11.0076 -10.4402 1.6345 C.2 1 noname -0.0531 17 C14 15.4807 -12.3703 1.0294 C.2 1 noname 0.0333 18 C15 16.3388 -14.1544 0.0983 C.2 1 noname -0.0670 19 C16 11.5825 -9.5201 0.7435 C.2 1 noname -0.0461 20 C17 13.1046 -9.0060 -1.1845 C.3 1 noname 0.0278 21 N3 16.8098 -12.2072 0.9295 N.2 1 noname -0.2934 22 N4 17.3098 -13.2672 0.3744 N.3 1 noname -0.0253 23 N5 14.5176 -9.0330 -1.0294 N.3 1 noname -0.0783 24 C18 18.6928 -13.4372 0.1185 C.3 1 noname -0.0374 25 C19 15.3496 -8.2789 -1.7754 C.2 1 noname 0.0369 26 O1 14.9025 -7.5008 -2.6464 O.2 1 noname -0.2977 27 C20 16.7956 -8.3709 -1.5753 C.3 1 noname 0.0095 28 H1 10.0387 -18.1057 0.0332 H 1 noname 0.0856 29 H2 9.7127 -13.9196 0.4692 H 1 noname 0.0646 30 H3 14.4458 -16.1814 0.1703 H 1 noname 0.1543 31 H4 13.4217 -11.6462 -1.0765 H 1 noname 0.0632 32 H5 10.9136 -12.4573 2.2105 H 1 noname 0.0629 33 H6 10.3595 -10.1171 2.3536 H 1 noname 0.0622 34 H7 14.8437 -11.6942 1.4514 H 1 noname 0.0863 35 H8 16.4717 -15.0683 -0.3355 H 1 noname 0.0816 36 H9 11.3504 -8.5290 0.8236 H 1 noname 0.0626 37 H10 12.7445 -7.9910 -0.9994 H 1 noname 0.0483 38 H11 12.8425 -9.2850 -2.2075 H 1 noname 0.0483 39 H12 14.9036 -9.6240 -0.3633 H 1 noname 0.1313 40 H13 18.8907 -14.4032 -0.3514 H 1 noname 0.0453 41 H14 19.0367 -12.6431 -0.5444 H 1 noname 0.0453 42 H15 19.2417 -13.3812 1.0586 H 1 noname 0.0453 43 H16 17.1836 -7.3928 -1.2933 H 1 noname 0.0324 44 H17 17.2686 -8.6928 -2.5023 H 1 noname 0.0324 45 H18 17.0246 -9.0899 -0.7872 H 1 noname 0.0324 @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 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 8 11 2 14 9 11 1 15 9 30 1 16 10 12 2 17 10 13 1 18 11 14 1 19 12 15 1 20 12 31 1 21 13 16 2 22 13 32 1 23 14 17 1 24 14 18 2 25 15 19 2 26 15 20 1 27 16 19 1 28 16 33 1 29 17 21 2 30 17 34 1 31 18 22 1 32 18 35 1 33 19 36 1 34 20 23 1 35 20 37 1 36 20 38 1 37 21 22 1 38 22 24 1 39 23 25 1 40 23 39 1 41 24 40 1 42 24 41 1 43 24 42 1 44 25 26 2 45 25 27 1 46 27 43 1 47 27 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1