@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4190 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.2203 2.8426 4.5331 Cl 1 noname -0.0766 2 C1 3.7533 2.3907 3.9522 C.2 1 noname 0.0158 3 C2 3.9423 1.4997 2.8602 C.2 1 noname 0.0269 4 C3 4.8682 2.9447 4.6102 C.2 1 noname -0.0208 5 C4 2.8252 0.9358 2.1883 C.2 1 noname 0.0579 6 C5 5.2672 1.1797 2.4513 C.2 1 noname 0.0158 7 C6 6.1682 2.6238 4.1983 C.2 1 noname -0.0362 8 C7 2.2472 -0.2951 2.5983 C.2 1 noname 0.1043 9 C8 2.2672 1.6038 1.0913 C.2 1 noname 0.0092 10 Cl2 5.6182 0.1278 1.1633 Cl 1 noname -0.0766 11 C9 6.3671 1.7448 3.1253 C.2 1 noname -0.0208 12 O1 2.7461 -0.8981 3.5784 O.2 1 noname -0.2741 13 N1 1.1541 -0.8231 1.9344 N.3 1 noname -0.1268 14 C10 1.1551 1.0679 0.4124 C.2 1 noname -0.0126 15 C11 0.5950 -0.1610 0.8474 C.2 1 noname 0.0067 16 C12 0.5971 -2.0730 2.3814 C.3 1 noname -0.0003 17 C13 0.5911 1.7359 -0.6885 C.2 1 noname 0.0119 18 C14 -0.5239 -0.6660 0.1455 C.2 1 noname 0.0002 19 N2 -0.4788 1.1990 -1.3204 N.2 1 noname -0.2569 20 C15 -1.0600 0.0300 -0.9524 C.2 1 noname 0.0334 21 N3 -2.1390 -0.5159 -1.5764 N.3 1 noname 0.0038 22 C16 -2.8461 -0.0769 -2.6583 C.2 1 noname -0.0131 23 C17 -3.9351 -0.8818 -3.0413 C.2 1 noname -0.0423 24 C18 -2.5911 1.0911 -3.4093 C.2 1 noname -0.0423 25 C19 -4.7362 -0.5418 -4.1442 C.2 1 noname -0.0173 26 C20 -3.3922 1.4282 -4.5132 C.2 1 noname -0.0173 27 C21 -4.4672 0.6072 -4.9252 C.2 1 noname -0.0344 28 C22 -5.3103 0.9332 -6.0312 C.2 1 noname 0.0092 29 O2 -6.4263 0.3623 -6.0741 O.2 1 noname -0.2956 30 N4 -5.0423 1.8233 -7.0531 N.3 1 noname -0.0687 31 C23 -3.7064 2.1583 -7.4720 C.3 1 noname 0.0032 32 C24 -6.1314 2.3923 -7.8031 C.3 1 noname 0.0032 33 C25 -3.4964 1.9984 -8.9870 C.3 1 noname -0.0519 34 C26 -6.1054 3.9274 -7.7410 C.3 1 noname -0.0519 35 H1 4.7432 3.5858 5.3953 H 1 noname 0.0638 36 H2 6.9711 3.0298 4.6803 H 1 noname 0.0623 37 H3 2.6711 2.4909 0.7814 H 1 noname 0.0638 38 H4 7.3221 1.5219 2.8404 H 1 noname 0.0638 39 H5 0.6470 -2.8060 1.5755 H 1 noname 0.0403 40 H6 -0.4449 -1.9280 2.6715 H 1 noname 0.0403 41 H7 1.1240 -2.4910 3.2415 H 1 noname 0.0403 42 H8 0.9781 2.6220 -1.0195 H 1 noname 0.0846 43 H9 -0.9549 -1.5450 0.4305 H 1 noname 0.0673 44 H10 -2.4541 -1.3489 -1.1913 H 1 noname 0.1357 45 H11 -4.1542 -1.7268 -2.5132 H 1 noname 0.0639 46 H12 -1.8282 1.7172 -3.1642 H 1 noname 0.0639 47 H13 -5.5172 -1.1537 -4.3832 H 1 noname 0.0631 48 H14 -3.1942 2.3032 -4.9962 H 1 noname 0.0631 49 H15 -3.4824 3.1884 -7.1930 H 1 noname 0.0432 50 H16 -2.9654 1.5024 -7.0160 H 1 noname 0.0432 51 H17 -6.0744 2.0744 -8.8440 H 1 noname 0.0432 52 H18 -7.1054 2.0804 -7.4220 H 1 noname 0.0432 53 H19 -2.4374 2.1184 -9.2170 H 1 noname 0.0243 54 H20 -3.8185 1.0044 -9.2990 H 1 noname 0.0243 55 H21 -4.0615 2.7534 -9.5320 H 1 noname 0.0243 56 H22 -6.9894 4.3224 -8.2430 H 1 noname 0.0243 57 H23 -6.1105 4.2514 -6.7000 H 1 noname 0.0243 58 H24 -5.2155 4.3134 -8.2360 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 11 1 13 7 36 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 37 1 18 11 38 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 39 1 25 16 40 1 26 16 41 1 27 17 19 2 28 17 42 1 29 18 20 2 30 18 43 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 44 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 45 1 39 24 26 2 40 24 46 1 41 25 27 2 42 25 47 1 43 26 27 1 44 26 48 1 45 27 28 1 46 28 29 2 47 28 30 1 48 30 31 1 49 30 32 1 50 31 33 1 51 31 49 1 52 31 50 1 53 32 34 1 54 32 51 1 55 32 52 1 56 33 53 1 57 33 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1