@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443507 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.3170 -6.4099 0.5257 Cl 1 noname -0.0704 2 C1 10.9010 -7.0169 0.4488 C.2 1 noname 0.0061 3 C2 12.0720 -6.2038 0.5078 C.2 1 noname 0.0229 4 C3 11.0209 -8.4269 0.4628 C.2 1 noname 0.0078 5 N1 12.0910 -4.8227 0.4428 N.3 1 noname -0.1157 6 C4 13.2970 -6.8958 0.6288 C.2 1 noname 0.0259 7 N2 12.2359 -9.0269 0.5549 N.2 1 noname -0.2396 8 C5 11.2119 -4.0666 -0.4121 C.3 1 noname 0.0280 9 C6 13.0420 -4.0606 1.2019 C.3 1 noname -0.0080 10 N3 14.5620 -6.4698 0.6949 N.3 1 noname -0.0146 11 C7 13.3580 -8.2818 0.6419 C.2 1 noname 0.0762 12 C8 11.9529 -3.1895 -1.3441 C.2 1 noname -0.0485 13 C9 15.3740 -7.5408 0.7629 C.2 1 noname -0.0131 14 N4 14.6380 -8.6698 0.7290 N.2 1 noname -0.1842 15 C10 11.8118 -1.7874 -1.2881 C.2 1 noname -0.0530 16 C11 12.8199 -3.7555 -2.3011 C.2 1 noname -0.0530 17 C12 16.7740 -7.4657 0.8480 C.2 1 noname 0.0313 18 C13 12.5308 -0.9643 -2.1721 C.2 1 noname -0.0594 19 C14 13.5379 -2.9334 -3.1861 C.2 1 noname -0.0594 20 C15 17.7250 -8.4847 0.9150 C.2 1 noname 0.0389 21 C16 17.5190 -6.2946 0.8830 C.2 1 noname -0.0499 22 C17 13.3938 -1.5373 -3.1211 C.2 1 noname -0.0613 23 N5 18.9431 -7.9206 0.9851 N.2 1 noname -0.3207 24 C18 17.5310 -9.9387 0.9141 C.3 1 noname 0.0458 25 N6 18.8160 -6.6316 0.9661 N.3 1 noname -0.0287 26 C19 19.9100 -5.7325 1.0231 C.3 1 noname -0.0372 27 H1 10.1888 -9.0199 0.4269 H 1 noname 0.0856 28 H2 10.6038 -4.7116 -1.0441 H 1 noname 0.0485 29 H3 10.5428 -3.4765 0.2179 H 1 noname 0.0485 30 H4 13.8880 -3.7855 0.5709 H 1 noname 0.0398 31 H5 13.4060 -4.6146 2.0700 H 1 noname 0.0398 32 H6 12.5679 -3.1495 1.5710 H 1 noname 0.0398 33 H7 14.8480 -5.5437 0.6889 H 1 noname 0.1544 34 H8 11.1887 -1.3634 -0.6000 H 1 noname 0.0626 35 H9 12.9308 -4.7695 -2.3510 H 1 noname 0.0626 36 H10 12.4257 0.0497 -2.1240 H 1 noname 0.0622 37 H11 14.1648 -3.3504 -3.8751 H 1 noname 0.0622 38 H12 17.1500 -5.3435 0.8531 H 1 noname 0.0816 39 H13 13.9167 -0.9402 -3.7620 H 1 noname 0.0622 40 H14 18.0620 -10.3677 0.0641 H 1 noname 0.0296 41 H15 17.9409 -10.3537 1.8351 H 1 noname 0.0296 42 H16 16.4799 -10.2097 0.8441 H 1 noname 0.0296 43 H17 19.5709 -4.6954 0.9942 H 1 noname 0.0453 44 H18 20.4640 -5.8984 1.9482 H 1 noname 0.0453 45 H19 20.5700 -5.9144 0.1751 H 1 noname 0.0453 @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 27 1 8 5 8 1 9 5 9 1 10 6 10 1 11 6 11 2 12 7 11 1 13 8 12 1 14 8 28 1 15 8 29 1 16 9 30 1 17 9 31 1 18 9 32 1 19 10 13 1 20 10 33 1 21 11 14 1 22 12 15 2 23 12 16 1 24 13 17 1 25 13 14 2 26 15 18 1 27 15 34 1 28 16 19 2 29 16 35 1 30 17 20 1 31 17 21 2 32 18 22 2 33 18 36 1 34 19 22 1 35 19 37 1 36 20 23 2 37 20 24 1 38 21 25 1 39 21 38 1 40 22 39 1 41 23 25 1 42 24 40 1 43 24 41 1 44 24 42 1 45 25 26 1 46 26 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1