@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4193 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.7903 2.2382 4.8388 Cl 1 noname -0.0766 2 C1 3.2903 2.3102 4.0408 C.2 1 noname 0.0157 3 C2 3.5132 1.7612 2.7488 C.2 1 noname 0.0268 4 C3 4.3403 2.9523 4.7249 C.2 1 noname -0.0208 5 C4 2.4661 1.1073 2.0508 C.2 1 noname 0.0570 6 C5 4.8063 1.8723 2.1658 C.2 1 noname 0.0157 7 C6 5.6103 3.0554 4.1409 C.2 1 noname -0.0363 8 C7 2.2441 -0.2907 2.1828 C.2 1 noname 0.1018 9 C8 1.6230 1.8363 1.1948 C.2 1 noname 0.0086 10 Cl2 5.1942 1.2563 0.6287 Cl 1 noname -0.0766 11 C9 5.8423 2.5184 2.8679 C.2 1 noname -0.0208 12 O1 2.9540 -1.0027 2.9279 O.2 1 noname -0.2753 13 N1 1.2409 -0.8937 1.4858 N.3 1 noname -0.1328 14 C10 0.5889 1.1883 0.4798 C.2 1 noname -0.0141 15 C11 0.4168 -0.2066 0.6438 C.2 1 noname 0.0055 16 C12 -0.2741 1.8734 -0.3921 C.2 1 noname 0.0116 17 C13 -0.5952 -0.8796 -0.0600 C.2 1 noname -0.0013 18 N2 -1.2372 1.1864 -1.0562 N.2 1 noname -0.2578 19 C14 -1.4283 -0.1545 -0.9310 C.2 1 noname 0.0331 20 N3 -2.3954 -0.8285 -1.6050 N.3 1 noname -0.0010 21 C15 -3.2835 -0.3144 -2.4960 C.2 1 noname -0.0413 22 C16 -2.9515 0.6756 -3.4470 C.2 1 noname -0.0466 23 C17 -4.5856 -0.8494 -2.4990 C.2 1 noname -0.0466 24 C18 -3.9126 1.1337 -4.3630 C.2 1 noname -0.0308 25 C19 -5.5457 -0.3934 -3.4190 C.2 1 noname -0.0308 26 C20 -5.2147 0.6047 -4.3590 C.2 1 noname -0.0230 27 O2 -6.0898 1.0968 -5.2850 O.3 1 noname -0.2788 28 C21 -7.4399 0.6338 -5.3929 C.3 1 noname 0.0546 29 C22 -8.1670 1.4359 -6.4829 C.3 1 noname -0.0162 30 C23 -8.1421 2.9400 -6.1669 C.3 1 noname 0.0004 31 N4 -8.7532 3.1970 -4.8427 N.3 1 noname -0.3037 32 C24 -8.1542 4.3862 -4.1987 C.3 1 noname -0.0046 33 C25 -10.2223 3.3221 -4.9597 C.3 1 noname -0.0046 34 C26 -6.8051 4.0222 -3.5636 C.3 1 noname -0.0524 35 C27 -10.9033 3.0042 -3.6226 C.3 1 noname -0.0524 36 H1 4.1913 3.3494 5.6540 H 1 noname 0.0638 37 H2 6.3663 3.5215 4.6430 H 1 noname 0.0623 38 H3 1.7610 2.8434 1.0838 H 1 noname 0.0638 39 H4 6.7743 2.6034 2.4589 H 1 noname 0.0638 40 H5 1.1139 -1.8486 1.5929 H 1 noname 0.1374 41 H6 -0.1831 2.8805 -0.5341 H 1 noname 0.0846 42 H7 -0.7203 -1.8856 0.0549 H 1 noname 0.0673 43 H8 -2.4844 -1.7725 -1.4030 H 1 noname 0.1357 44 H9 -2.0075 1.0597 -3.4820 H 1 noname 0.0640 45 H10 -4.8407 -1.5764 -1.8289 H 1 noname 0.0640 46 H11 -3.6596 1.8538 -5.0410 H 1 noname 0.0650 47 H12 -6.4828 -0.7934 -3.3999 H 1 noname 0.0650 48 H13 -7.4510 -0.4232 -5.6629 H 1 noname 0.0572 49 H14 -7.9610 0.7698 -4.4438 H 1 noname 0.0572 50 H15 -7.6720 1.2659 -7.4390 H 1 noname 0.0303 51 H16 -9.1971 1.0879 -6.5539 H 1 noname 0.0303 52 H17 -7.1010 3.2630 -6.1828 H 1 noname 0.0431 53 H18 -8.6761 3.4861 -6.9469 H 1 noname 0.0431 54 H19 -8.0152 5.1872 -4.9277 H 1 noname 0.0427 55 H20 -8.8003 4.7542 -3.4026 H 1 noname 0.0427 56 H21 -10.4943 4.3292 -5.2827 H 1 noname 0.0427 57 H22 -10.6004 2.6101 -5.6937 H 1 noname 0.0427 58 H23 -6.4252 4.8773 -3.0055 H 1 noname 0.0243 59 H24 -6.9402 3.1812 -2.8825 H 1 noname 0.0243 60 H25 -6.0822 3.7482 -4.3306 H 1 noname 0.0243 61 H26 -11.9845 3.0092 -3.7596 H 1 noname 0.0243 62 H27 -10.5894 2.0182 -3.2795 H 1 noname 0.0243 63 H28 -10.6384 3.7482 -2.8715 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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 37 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 38 1 18 11 39 1 19 13 15 1 20 13 40 1 21 14 16 1 22 14 15 2 23 15 17 1 24 16 18 2 25 16 41 1 26 17 19 2 27 17 42 1 28 18 19 1 29 19 20 1 30 20 21 1 31 20 43 1 32 21 22 2 33 21 23 1 34 22 24 1 35 22 44 1 36 23 25 2 37 23 45 1 38 24 26 2 39 24 46 1 40 25 26 1 41 25 47 1 42 26 27 1 43 27 28 1 44 28 29 1 45 28 48 1 46 28 49 1 47 29 30 1 48 29 50 1 49 29 51 1 50 30 31 1 51 30 52 1 52 30 53 1 53 31 32 1 54 31 33 1 55 32 34 1 56 32 54 1 57 32 55 1 58 33 35 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1