@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3447 62 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.2989 2.0583 1.0735 Cl 1 noname -0.0774 2 C1 4.3718 2.4243 -0.5843 C.2 1 noname 0.0115 3 C2 3.2938 2.1964 -1.4833 C.2 1 noname 0.0254 4 C3 5.5807 2.9694 -1.0592 C.2 1 noname -0.0217 5 C4 3.4598 2.5234 -2.8582 C.2 1 noname 0.0115 6 C5 2.0738 1.6394 -1.0192 C.2 1 noname 0.0287 7 C6 5.7327 3.2894 -2.4152 C.2 1 noname -0.0405 8 Cl2 2.2447 2.2964 -4.0261 Cl 1 noname -0.0774 9 C7 4.6767 3.0674 -3.3101 C.2 1 noname -0.0217 10 C8 1.7967 0.2555 -1.1342 C.2 1 noname 0.0663 11 C9 1.0957 2.4845 -0.4482 C.2 1 noname 0.0052 12 N1 0.6057 -0.2104 -0.6771 N.2 1 noname -0.1814 13 N2 2.7037 -0.5894 -1.6971 N.3 1 noname -0.1056 14 C10 -0.1272 1.9555 -0.0001 C.2 1 noname 0.0050 15 C11 -0.3462 0.5696 -0.1221 C.2 1 noname 0.0613 16 C12 2.5516 -1.9183 -1.9231 C.2 1 noname 0.0443 17 C13 -1.1662 2.7145 0.5629 C.2 1 noname 0.0304 18 N3 -1.5043 0.0166 0.2938 N.2 1 noname -0.1929 19 O1 3.5146 -2.5132 -2.4530 O.2 1 noname -0.2734 20 N4 1.4256 -2.6072 -1.6250 N.3 1 noname -0.0577 21 N5 -2.3143 2.1046 0.9509 N.2 1 noname -0.2262 22 C14 -2.4963 0.7676 0.8229 C.2 1 noname 0.0981 23 C15 1.2616 -3.9891 -1.8880 C.3 1 noname 0.0011 24 N6 -3.6563 0.2047 1.2189 N.3 1 noname -0.0681 25 C16 -0.1373 -4.4231 -1.4330 C.3 1 noname -0.0521 26 C17 -3.9104 -1.1941 1.1550 C.3 1 noname 0.0041 27 C18 -3.9915 -1.7141 -0.2919 C.3 1 noname -0.0273 28 C19 -4.1895 -3.2390 -0.3068 C.3 1 noname -0.0006 29 N7 -4.0025 -3.7859 -1.6677 N.3 1 noname -0.3037 30 C20 -3.9116 -5.2608 -1.6177 C.3 1 noname -0.0046 31 C21 -5.0526 -3.3199 -2.6046 C.3 1 noname -0.0046 32 C22 -3.3377 -5.8238 -2.9256 C.3 1 noname -0.0524 33 C23 -4.4106 -2.3839 -3.6336 C.3 1 noname -0.0524 34 H1 6.3627 3.1364 -0.4232 H 1 noname 0.0638 35 H2 6.6116 3.6824 -2.7511 H 1 noname 0.0623 36 H3 4.8067 3.3075 -4.2951 H 1 noname 0.0638 37 H4 1.2727 3.4885 -0.3651 H 1 noname 0.0638 38 H5 3.5456 -0.2023 -1.9801 H 1 noname 0.1400 39 H6 -1.0683 3.7236 0.6769 H 1 noname 0.0848 40 H7 0.6876 -2.1302 -1.2180 H 1 noname 0.1323 41 H8 1.3655 -4.1791 -2.9579 H 1 noname 0.0430 42 H9 2.0125 -4.5651 -1.3440 H 1 noname 0.0430 43 H10 -4.3374 0.7827 1.5960 H 1 noname 0.1312 44 H11 -0.2774 -5.4830 -1.6479 H 1 noname 0.0243 45 H12 -0.2444 -4.2580 -0.3599 H 1 noname 0.0243 46 H13 -0.8954 -3.8461 -1.9639 H 1 noname 0.0243 47 H14 -4.8634 -1.3921 1.6470 H 1 noname 0.0433 48 H15 -3.1244 -1.7291 1.6930 H 1 noname 0.0433 49 H16 -3.0685 -1.4881 -0.8248 H 1 noname 0.0293 50 H17 -4.8215 -1.2261 -0.8018 H 1 noname 0.0293 51 H18 -3.4436 -3.6790 0.3572 H 1 noname 0.0431 52 H19 -5.1835 -3.4859 0.0681 H 1 noname 0.0431 53 H20 -3.2377 -5.5578 -0.8126 H 1 noname 0.0427 54 H21 -4.8946 -5.6948 -1.4296 H 1 noname 0.0427 55 H22 -5.5126 -4.1528 -3.1366 H 1 noname 0.0427 56 H23 -5.8446 -2.7828 -2.0806 H 1 noname 0.0427 57 H24 -3.1907 -6.8987 -2.8205 H 1 noname 0.0243 58 H25 -4.0217 -5.6388 -3.7535 H 1 noname 0.0243 59 H26 -2.3797 -5.3498 -3.1395 H 1 noname 0.0243 60 H27 -5.1686 -2.0418 -4.3375 H 1 noname 0.0243 61 H28 -3.9737 -1.5228 -3.1285 H 1 noname 0.0243 62 H29 -3.6297 -2.9188 -4.1755 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 34 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 35 1 14 9 36 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 37 1 19 12 15 1 20 13 16 1 21 13 38 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 39 1 29 18 22 1 30 20 23 1 31 20 40 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 41 1 36 23 42 1 37 24 26 1 38 24 43 1 39 25 44 1 40 25 45 1 41 25 46 1 42 26 27 1 43 26 47 1 44 26 48 1 45 27 28 1 46 27 49 1 47 27 50 1 48 28 29 1 49 28 51 1 50 28 52 1 51 29 30 1 52 29 31 1 53 30 32 1 54 30 53 1 55 30 54 1 56 31 33 1 57 31 55 1 58 31 56 1 59 32 57 1 60 32 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 @SUBSTRUCTURE 1 noname 1