@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4197 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1409 1.8592 0.6194 Cl 1 noname -0.0766 2 C1 4.8688 2.1693 -1.0304 C.2 1 noname 0.0158 3 C2 3.7128 1.7233 -1.7283 C.2 1 noname 0.0269 4 C3 5.8588 2.9073 -1.7073 C.2 1 noname -0.0208 5 C4 2.7087 0.9784 -1.0563 C.2 1 noname 0.0589 6 C5 3.5787 2.0314 -3.1103 C.2 1 noname 0.0158 7 C6 5.7157 3.2074 -3.0683 C.2 1 noname -0.0361 8 C7 2.7517 -0.4415 -0.9862 C.2 1 noname 0.1094 9 C8 1.6427 1.6494 -0.4402 C.2 1 noname 0.0091 10 Cl2 2.2446 1.5504 -4.0492 Cl 1 noname -0.0766 11 C9 4.5816 2.7715 -3.7662 C.2 1 noname -0.0208 12 O1 3.6996 -1.0544 -1.5332 O.2 1 noname -0.2730 13 N1 1.7646 -1.1444 -0.3252 N.3 1 noname -0.1036 14 C10 0.6366 0.9285 0.2357 C.2 1 noname -0.0140 15 C11 0.7196 -0.4824 0.2808 C.2 1 noname 0.0438 16 C12 1.8016 -2.5754 -0.2491 C.3 1 noname 0.0012 17 C13 -0.4463 1.5675 0.8678 C.2 1 noname -0.0262 18 N2 -0.2534 -1.1693 0.9338 N.2 1 noname -0.2332 19 C14 -1.4234 0.8106 1.5328 C.2 1 noname -0.0279 20 C15 -1.3105 -0.5893 1.5599 C.2 1 noname 0.0312 21 N3 -2.2695 -1.3092 2.1969 N.3 1 noname 0.0008 22 C16 -2.3266 -2.6632 2.3030 C.2 1 noname -0.0316 23 C17 -3.5887 -3.2751 2.1750 C.2 1 noname -0.0584 24 C18 -1.1986 -3.4691 2.5760 C.2 1 noname -0.0584 25 C19 -3.7207 -4.6701 2.2901 C.2 1 noname -0.0630 26 C20 -1.3297 -4.8630 2.6901 C.2 1 noname -0.0630 27 C21 -2.5908 -5.4650 2.5451 C.2 1 noname -0.0833 28 H1 6.6927 3.2334 -1.2153 H 1 noname 0.0638 29 H2 6.4377 3.7424 -3.5513 H 1 noname 0.0623 30 H3 1.5926 2.6705 -0.4792 H 1 noname 0.0638 31 H4 4.4946 2.9985 -4.7582 H 1 noname 0.0638 32 H5 0.9035 -2.9894 -0.7121 H 1 noname 0.0404 33 H6 1.8325 -2.8853 0.7968 H 1 noname 0.0404 34 H7 2.6705 -3.0003 -0.7541 H 1 noname 0.0404 35 H8 -0.5293 2.5856 0.8479 H 1 noname 0.0631 36 H9 -2.2074 1.2766 1.9909 H 1 noname 0.0656 37 H10 -3.0136 -0.8121 2.5700 H 1 noname 0.1357 38 H11 -4.4157 -2.7071 1.9911 H 1 noname 0.0639 39 H12 -0.2797 -3.0430 2.6961 H 1 noname 0.0639 40 H13 -4.6387 -5.1051 2.1891 H 1 noname 0.0623 41 H14 -0.5088 -5.4390 2.8811 H 1 noname 0.0623 42 H15 -2.6868 -6.4770 2.6292 H 1 noname 0.0622 @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 28 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 29 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 30 1 18 11 31 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 32 1 25 16 33 1 26 16 34 1 27 17 19 2 28 17 35 1 29 18 20 2 30 19 20 1 31 19 36 1 32 20 21 1 33 21 22 1 34 21 37 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 38 1 39 24 26 2 40 24 39 1 41 25 27 2 42 25 40 1 43 26 27 1 44 26 41 1 45 27 42 1 @SUBSTRUCTURE 1 noname 1