@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443501 51 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.7990 -14.5365 4.2498 Cl 1 noname -0.0591 2 C1 15.5159 -13.0046 4.1758 C.2 1 noname 0.0479 3 C2 14.7749 -11.8666 3.7779 C.2 1 noname 0.0524 4 C3 16.8838 -12.8615 4.5069 C.2 1 noname 0.0195 5 O1 13.4469 -11.9665 3.4639 O.3 1 noname -0.1893 6 C4 15.4428 -10.6296 3.7579 C.2 1 noname 0.0608 7 N1 17.4858 -11.6415 4.4570 N.2 1 noname -0.2147 8 C5 12.8979 -11.5575 2.2770 C.2 1 noname 0.0257 9 N2 15.0348 -9.3946 3.4570 N.3 1 noname -0.0041 10 C6 16.7847 -10.5425 4.0929 C.2 1 noname 0.0863 11 C7 13.6188 -11.4444 1.0681 C.2 1 noname -0.0068 12 C8 11.5219 -11.2754 2.2731 C.2 1 noname -0.0068 13 C9 16.0887 -8.5656 3.5940 C.2 1 noname -0.0080 14 N3 17.1736 -9.2646 3.9860 N.2 1 noname -0.1813 15 C10 12.9728 -11.0434 -0.1137 C.2 1 noname 0.0009 16 C11 10.8759 -10.8734 1.0921 C.2 1 noname 0.0009 17 C12 16.0456 -7.1806 3.3571 C.2 1 noname 0.0313 18 C13 11.5898 -10.7514 -0.1207 C.2 1 noname -0.0163 19 C14 17.0596 -6.2256 3.4501 C.2 1 noname 0.0389 20 C15 14.9286 -6.4616 2.9571 C.2 1 noname -0.0493 21 C16 10.9298 -10.3503 -1.3066 C.2 1 noname 0.0902 22 N4 16.5425 -5.0306 3.1191 N.2 1 noname -0.3207 23 C17 18.4695 -6.3945 3.8201 C.3 1 noname 0.0458 24 N5 15.2886 -5.1746 2.8312 N.3 1 noname -0.0282 25 O2 9.8548 -9.7083 -1.2235 O.2 1 noname -0.2762 26 N6 11.4457 -10.6683 -2.5235 N.3 1 noname -0.0940 27 C18 14.4466 -4.1046 2.4373 C.3 1 noname -0.0372 28 C19 10.8937 -10.3513 -3.7174 C.2 1 noname 0.1210 29 O3 9.7427 -9.6752 -3.9493 O.3 1 noname -0.3148 30 C20 11.4326 -10.6832 -4.9473 C.2 1 noname 0.0714 31 N7 9.5457 -9.5772 -5.2392 N.2 1 noname -0.1660 32 C21 10.5526 -10.1792 -5.8913 C.2 1 noname 0.0723 33 C22 10.6796 -10.2761 -7.3471 C.3 1 noname 0.0484 34 H1 17.4348 -13.6734 4.7879 H 1 noname 0.0857 35 H2 14.1388 -9.1416 3.1850 H 1 noname 0.1545 36 H3 14.6157 -11.6594 1.0442 H 1 noname 0.0650 37 H4 10.9849 -11.3634 3.1361 H 1 noname 0.0650 38 H5 13.5237 -10.9643 -0.9696 H 1 noname 0.0631 39 H6 9.8739 -10.6744 1.1222 H 1 noname 0.0631 40 H7 13.9956 -6.8405 2.7872 H 1 noname 0.0816 41 H8 18.7074 -7.4274 4.0622 H 1 noname 0.0296 42 H9 19.0954 -6.0745 2.9872 H 1 noname 0.0296 43 H10 18.6874 -5.7715 4.6881 H 1 noname 0.0296 44 H11 12.2756 -11.1693 -2.5394 H 1 noname 0.1395 45 H12 13.4306 -4.4525 2.2433 H 1 noname 0.0453 46 H13 14.4205 -3.3565 3.2303 H 1 noname 0.0453 47 H14 14.8445 -3.6495 1.5293 H 1 noname 0.0453 48 H15 12.2976 -11.1941 -5.1223 H 1 noname 0.0682 49 H16 10.7195 -9.2731 -7.7721 H 1 noname 0.0296 50 H17 9.8145 -10.8021 -7.7490 H 1 noname 0.0296 51 H18 11.5875 -10.8171 -7.6180 H 1 noname 0.0296 @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 34 1 8 5 8 1 9 6 9 1 10 6 10 2 11 7 10 1 12 8 11 2 13 8 12 1 14 9 13 1 15 9 35 1 16 10 14 1 17 11 15 1 18 11 36 1 19 12 16 2 20 12 37 1 21 13 17 1 22 13 14 2 23 15 18 2 24 15 38 1 25 16 18 1 26 16 39 1 27 17 19 1 28 17 20 2 29 18 21 1 30 19 22 2 31 19 23 1 32 20 24 1 33 20 40 1 34 21 25 2 35 21 26 1 36 22 24 1 37 23 41 1 38 23 42 1 39 23 43 1 40 24 27 1 41 26 28 1 42 26 44 1 43 27 45 1 44 27 46 1 45 27 47 1 46 28 29 1 47 28 30 2 48 29 31 1 49 30 32 1 50 30 48 1 51 31 32 2 52 32 33 1 53 33 49 1 54 33 50 1 55 33 51 1 @SUBSTRUCTURE 1 noname 1