@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442280 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.1139 -17.8500 -0.5546 Cl 1 noname -0.0607 2 C1 14.2918 -17.7989 1.1383 C.2 1 noname 0.0542 3 C2 13.6118 -16.7679 1.8293 C.2 1 noname 0.0560 4 C3 15.0938 -18.7378 1.8554 C.2 1 noname 0.0302 5 F1 12.8668 -15.8829 1.2194 F 1 noname -0.1575 6 C4 13.7228 -16.6588 3.2213 C.2 1 noname 0.0108 7 C5 15.1947 -18.5988 3.2684 C.2 1 noname 0.0006 8 C6 15.8217 -19.8347 1.1414 C.3 1 noname 0.0348 9 C7 14.5087 -17.5678 3.9363 C.2 1 noname -0.0095 10 Cl2 16.1106 -19.6247 4.2644 Cl 1 noname -0.0816 11 S1 15.5757 -21.4786 1.8555 S.3 1 noname -0.1006 12 C8 17.3306 -19.5407 1.0515 C.3 1 noname -0.0487 13 C9 14.0067 -22.0915 1.4245 C.2 1 noname -0.0033 14 C10 13.8446 -23.4654 1.1886 C.2 1 noname 0.0470 15 C11 12.8787 -21.2605 1.3046 C.2 1 noname -0.0065 16 N1 12.6336 -23.9493 0.8297 N.2 1 noname -0.2588 17 N2 14.8766 -24.3124 1.3026 N.3 1 noname -0.1125 18 C12 11.6167 -21.7745 0.9357 C.2 1 noname -0.0344 19 C13 11.5376 -23.1633 0.6917 C.2 1 noname 0.0102 20 C14 10.4786 -20.9335 0.8257 C.2 1 noname 0.0130 21 C15 9.2526 -21.2174 0.2318 C.2 1 noname 0.0297 22 C16 10.3176 -19.6355 1.2977 C.2 1 noname -0.0664 23 N3 8.4406 -20.1564 0.3559 N.2 1 noname -0.2932 24 N4 9.0746 -19.2224 0.9938 N.3 1 noname -0.0216 25 C17 8.4886 -17.9694 1.3298 C.3 1 noname 0.0476 26 C18 8.3355 -17.8184 2.8548 C.3 1 noname -0.0183 27 C19 9.2975 -16.7774 0.7829 C.3 1 noname -0.0183 28 C20 7.6495 -16.4814 3.1729 C.3 1 noname 0.0180 29 C21 8.5985 -15.4604 1.1610 C.3 1 noname 0.0180 30 N5 8.3664 -15.4183 2.5619 N.3 1 noname 0.0094 31 S2 8.9643 -14.1383 3.4829 S 1 noname -0.0619 32 O1 8.3673 -14.1872 4.9560 O.2 1 noname -0.1933 33 O2 8.9943 -12.8363 2.5710 O.2 1 noname -0.1933 34 C22 10.6972 -14.5633 3.6860 C.3 1 noname 0.0604 35 H1 13.2357 -15.9138 3.7204 H 1 noname 0.0654 36 H2 15.4877 -19.9347 0.1125 H 1 noname 0.0468 37 H3 14.5766 -17.4647 4.9503 H 1 noname 0.0639 38 H4 17.8096 -20.3206 0.4596 H 1 noname 0.0245 39 H5 17.7896 -19.5217 2.0375 H 1 noname 0.0245 40 H6 17.4915 -18.5797 0.5605 H 1 noname 0.0245 41 H7 12.9806 -20.2675 1.4937 H 1 noname 0.0642 42 H8 14.7435 -25.2573 1.1307 H 1 noname 0.1258 43 H9 15.7515 -23.9813 1.5577 H 1 noname 0.1258 44 H10 10.6546 -23.5983 0.4228 H 1 noname 0.0846 45 H11 9.0006 -22.0903 -0.2310 H 1 noname 0.0863 46 H12 11.0135 -19.0885 1.8078 H 1 noname 0.0816 47 H13 7.4905 -17.9294 0.8889 H 1 noname 0.0527 48 H14 9.3174 -17.8403 3.3308 H 1 noname 0.0300 49 H15 7.7305 -18.6373 3.2449 H 1 noname 0.0300 50 H16 9.3714 -16.8503 -0.3029 H 1 noname 0.0300 51 H17 10.3004 -16.7843 1.2100 H 1 noname 0.0300 52 H18 6.6304 -16.4963 2.7829 H 1 noname 0.0445 53 H19 7.6104 -16.3493 4.2539 H 1 noname 0.0445 54 H20 7.6434 -15.3974 0.6380 H 1 noname 0.0445 55 H21 9.2254 -14.6224 0.8560 H 1 noname 0.0445 56 H22 11.1752 -14.5942 2.7091 H 1 noname 0.0440 57 H23 11.1842 -13.8112 4.3060 H 1 noname 0.0440 58 H24 10.7772 -15.5392 4.1640 H 1 noname 0.0440 @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 8 1 8 6 9 2 9 6 35 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 36 1 15 9 37 1 16 11 13 1 17 12 38 1 18 12 39 1 19 12 40 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 41 1 26 16 19 2 27 17 42 1 28 17 43 1 29 18 20 1 30 18 19 1 31 19 44 1 32 20 21 1 33 20 22 2 34 21 23 2 35 21 45 1 36 22 24 1 37 22 46 1 38 23 24 1 39 24 25 1 40 25 26 1 41 25 27 1 42 25 47 1 43 26 28 1 44 26 48 1 45 26 49 1 46 27 29 1 47 27 50 1 48 27 51 1 49 28 30 1 50 28 52 1 51 28 53 1 52 29 30 1 53 29 54 1 54 29 55 1 55 30 31 1 56 31 32 2 57 31 33 2 58 31 34 1 59 34 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1