@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3446 65 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.5791 1.6145 0.8967 Cl 1 noname -0.0774 2 C1 4.4941 2.2825 -0.6642 C.2 1 noname 0.0115 3 C2 3.3140 2.2636 -1.4591 C.2 1 noname 0.0254 4 C3 5.6700 2.8736 -1.1641 C.2 1 noname -0.0217 5 C4 3.3500 2.8366 -2.7601 C.2 1 noname 0.0115 6 C5 2.1230 1.6646 -0.9671 C.2 1 noname 0.0287 7 C6 5.6910 3.4417 -2.4451 C.2 1 noname -0.0405 8 Cl2 2.0119 2.8527 -3.8111 Cl 1 noname -0.0774 9 C7 4.5379 3.4207 -3.2400 C.2 1 noname -0.0217 10 C8 1.8679 0.2796 -1.1100 C.2 1 noname 0.0663 11 C9 1.1599 2.4707 -0.3260 C.2 1 noname 0.0052 12 N1 0.7098 -0.2312 -0.6090 N.2 1 noname -0.1814 13 N2 2.7759 -0.4972 -1.7600 N.3 1 noname -0.1054 14 C10 -0.0270 1.9017 0.1630 C.2 1 noname 0.0051 15 C11 -0.2331 0.5137 0.0170 C.2 1 noname 0.0613 16 C12 2.7018 -1.8212 -2.0209 C.2 1 noname 0.0457 17 C13 -1.0401 2.6397 0.7940 C.2 1 noname 0.0305 18 N3 -1.3672 -0.0611 0.4850 N.2 1 noname -0.1928 19 O1 3.6488 -2.3002 -2.6809 O.2 1 noname -0.2730 20 N4 1.6768 -2.6081 -1.6189 N.3 1 noname -0.0539 21 N5 -2.1561 2.0098 1.2310 N.2 1 noname -0.2261 22 C14 -2.3332 0.6748 1.0881 C.2 1 noname 0.0982 23 C15 1.5367 -3.9961 -1.9078 C.3 1 noname 0.0182 24 N6 -3.4793 0.1418 1.5552 N.3 1 noname -0.0673 25 C16 2.7007 -4.8251 -1.3318 C.3 1 noname -0.0469 26 C17 0.2357 -4.4531 -1.2288 C.3 1 noname -0.0469 27 C18 1.4007 -4.2411 -3.4228 C.3 1 noname -0.0469 28 C19 -3.8044 -1.2400 1.5312 C.3 1 noname 0.0157 29 C20 -3.8994 -1.8160 0.1083 C.3 1 noname 0.0112 30 N7 -4.6614 -3.0860 0.1553 N.3 1 noname -0.3025 31 C21 -6.0925 -2.8359 -0.1255 C.3 1 noname -0.0046 32 C22 -4.0815 -4.0969 -0.7535 C.3 1 noname -0.0046 33 C23 -6.9765 -3.9849 0.3804 C.3 1 noname -0.0524 34 C24 -2.8845 -4.7659 -0.0675 C.3 1 noname -0.0524 35 H1 6.5219 2.8957 -0.6011 H 1 noname 0.0638 36 H2 6.5479 3.8677 -2.8001 H 1 noname 0.0623 37 H3 4.5749 3.8347 -4.1730 H 1 noname 0.0638 38 H4 1.3219 3.4747 -0.2200 H 1 noname 0.0638 39 H5 3.5678 -0.0492 -2.0939 H 1 noname 0.1400 40 H6 -0.9471 3.6478 0.9250 H 1 noname 0.0848 41 H7 0.9747 -2.1901 -1.0969 H 1 noname 0.1329 42 H8 -4.1173 0.7489 1.9612 H 1 noname 0.1312 43 H9 2.5007 -5.8881 -1.4708 H 1 noname 0.0249 44 H10 3.6337 -4.5771 -1.8387 H 1 noname 0.0249 45 H11 2.8087 -4.6191 -0.2668 H 1 noname 0.0249 46 H12 0.0617 -5.5111 -1.4327 H 1 noname 0.0249 47 H13 0.3086 -4.3060 -0.1508 H 1 noname 0.0249 48 H14 -0.6042 -3.8740 -1.6138 H 1 noname 0.0249 49 H15 1.1846 -5.2941 -3.6087 H 1 noname 0.0249 50 H16 0.5876 -3.6350 -3.8227 H 1 noname 0.0249 51 H17 2.3266 -3.9780 -3.9347 H 1 noname 0.0249 52 H18 -4.7714 -1.3560 2.0223 H 1 noname 0.0446 53 H19 -3.0624 -1.8060 2.0963 H 1 noname 0.0446 54 H20 -2.8864 -1.9820 -0.2586 H 1 noname 0.0443 55 H21 -4.3865 -1.0979 -0.5546 H 1 noname 0.0443 56 H22 -6.4115 -1.9309 0.3934 H 1 noname 0.0427 57 H23 -6.2476 -2.6969 -1.1964 H 1 noname 0.0427 58 H24 -4.8066 -4.8779 -0.9795 H 1 noname 0.0427 59 H25 -3.7655 -3.6359 -1.6905 H 1 noname 0.0427 60 H26 -8.0246 -3.7049 0.2715 H 1 noname 0.0243 61 H27 -6.7936 -4.8919 -0.1934 H 1 noname 0.0243 62 H28 -6.7636 -4.1728 1.4325 H 1 noname 0.0243 63 H29 -2.4426 -5.4978 -0.7424 H 1 noname 0.0243 64 H30 -2.1356 -4.0199 0.1975 H 1 noname 0.0243 65 H31 -3.2216 -5.2688 0.8385 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 27 1 37 24 28 1 38 24 42 1 39 25 43 1 40 25 44 1 41 25 45 1 42 26 46 1 43 26 47 1 44 26 48 1 45 27 49 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