@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3448 65 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4871 2.0623 0.9859 Cl 1 noname -0.0774 2 C1 4.4760 2.6344 -0.6148 C.2 1 noname 0.0115 3 C2 3.3671 2.4794 -1.4918 C.2 1 noname 0.0254 4 C3 5.6440 3.2794 -1.0638 C.2 1 noname -0.0217 5 C4 3.4630 2.9794 -2.8197 C.2 1 noname 0.0115 6 C5 2.1890 1.8185 -1.0547 C.2 1 noname 0.0287 7 C6 5.7259 3.7714 -2.3736 C.2 1 noname -0.0405 8 Cl2 2.2080 2.8495 -3.9596 Cl 1 noname -0.0774 9 C7 4.6409 3.6215 -3.2476 C.2 1 noname -0.0217 10 C8 1.9830 0.4366 -1.2817 C.2 1 noname 0.0663 11 C9 1.1910 2.5536 -0.3807 C.2 1 noname 0.0052 12 N1 0.8320 -0.1352 -0.8386 N.2 1 noname -0.1814 13 N2 2.9279 -0.2912 -1.9366 N.3 1 noname -0.1055 14 C10 0.0150 1.9196 0.0542 C.2 1 noname 0.0050 15 C11 -0.1429 0.5397 -0.1896 C.2 1 noname 0.0613 16 C12 2.8859 -1.6091 -2.2406 C.2 1 noname 0.0450 17 C13 -1.0309 2.5736 0.7223 C.2 1 noname 0.0304 18 N3 -1.2609 -0.1041 0.2133 N.2 1 noname -0.1929 19 O1 3.8718 -2.0701 -2.8555 O.2 1 noname -0.2732 20 N4 1.8578 -2.4251 -1.9105 N.3 1 noname -0.0557 21 N5 -2.1309 1.8767 1.1003 N.2 1 noname -0.2262 22 C14 -2.2570 0.5509 0.8564 C.2 1 noname 0.0981 23 C15 1.8078 -3.8079 -2.2304 C.3 1 noname 0.0096 24 N6 -3.3770 -0.0840 1.2474 N.3 1 noname -0.0681 25 C16 0.6218 -4.4319 -1.4814 C.3 1 noname -0.0495 26 C17 1.6298 -4.0249 -3.7423 C.3 1 noname -0.0495 27 C18 -3.5910 -1.4699 1.0325 C.3 1 noname 0.0041 28 C19 -5.0160 -1.8598 1.4545 C.3 1 noname -0.0273 29 C20 -6.0701 -1.1198 0.6116 C.3 1 noname -0.0006 30 N7 -5.8611 -1.4007 -0.8262 N.3 1 noname -0.3037 31 C21 -6.5401 -2.6537 -1.2211 C.3 1 noname -0.0046 32 C22 -6.2891 -0.2618 -1.6671 C.3 1 noname -0.0046 33 C23 -5.8622 -3.2716 -2.4510 C.3 1 noname -0.0524 34 C24 -5.2162 0.8361 -1.6651 C.3 1 noname -0.0524 35 H1 6.4469 3.3954 -0.4427 H 1 noname 0.0638 36 H2 6.5768 4.2375 -2.6916 H 1 noname 0.0623 37 H3 4.7209 3.9845 -4.1986 H 1 noname 0.0638 38 H4 1.3190 3.5536 -0.2097 H 1 noname 0.0638 39 H5 3.7218 0.1837 -2.2245 H 1 noname 0.1400 40 H6 -0.9730 3.5726 0.9253 H 1 noname 0.0848 41 H7 1.1208 -2.0490 -1.4065 H 1 noname 0.1326 42 H8 2.7247 -4.2989 -1.8984 H 1 noname 0.0464 43 H9 -4.0720 0.4350 1.6804 H 1 noname 0.1312 44 H10 0.5758 -5.5008 -1.6934 H 1 noname 0.0246 45 H11 0.7498 -4.2878 -0.4084 H 1 noname 0.0246 46 H12 -0.3101 -3.9618 -1.7984 H 1 noname 0.0246 47 H13 1.5417 -5.0918 -3.9503 H 1 noname 0.0246 48 H14 0.7277 -3.5159 -4.0863 H 1 noname 0.0246 49 H15 2.4907 -3.6308 -4.2812 H 1 noname 0.0246 50 H16 -2.8741 -2.0458 1.6205 H 1 noname 0.0433 51 H17 -3.4541 -1.7108 -0.0234 H 1 noname 0.0433 52 H18 -5.1621 -1.6118 2.5065 H 1 noname 0.0293 53 H19 -5.1391 -2.9357 1.3296 H 1 noname 0.0293 54 H20 -7.0691 -1.4318 0.9206 H 1 noname 0.0431 55 H21 -5.9731 -0.0538 0.8167 H 1 noname 0.0431 56 H22 -6.4772 -3.3856 -0.4141 H 1 noname 0.0427 57 H23 -7.5931 -2.4656 -1.4351 H 1 noname 0.0427 58 H24 -6.4252 -0.5827 -2.6990 H 1 noname 0.0427 59 H25 -7.2351 0.1452 -1.3051 H 1 noname 0.0427 60 H26 -6.3273 -4.2315 -2.6750 H 1 noname 0.0243 61 H27 -5.9682 -2.6165 -3.3150 H 1 noname 0.0243 62 H28 -4.8033 -3.4265 -2.2430 H 1 noname 0.0243 63 H29 -5.5033 1.6231 -2.3620 H 1 noname 0.0243 64 H30 -5.1083 1.2652 -0.6701 H 1 noname 0.0243 65 H31 -4.2613 0.4122 -1.9780 H 1 noname 0.0243 @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 35 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 36 1 14 9 37 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 38 1 19 12 15 1 20 13 16 1 21 13 39 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 40 1 29 18 22 1 30 20 23 1 31 20 41 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 42 1 37 24 27 1 38 24 43 1 39 25 44 1 40 25 45 1 41 25 46 1 42 26 47 1 43 26 48 1 44 26 49 1 45 27 28 1 46 27 50 1 47 27 51 1 48 28 29 1 49 28 52 1 50 28 53 1 51 29 30 1 52 29 54 1 53 29 55 1 54 30 31 1 55 30 32 1 56 31 33 1 57 31 56 1 58 31 57 1 59 32 34 1 60 32 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 67 34 65 1 @SUBSTRUCTURE 1 noname 1