@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444940 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.3766 -1.4006 -2.1891 Cl 1 noname -0.0801 2 C1 21.9386 -1.0686 -1.3461 C.2 1 noname -0.0024 3 C2 21.5505 -1.7476 -0.1570 C.2 1 noname -0.0084 4 C3 21.1315 -0.0325 -1.8590 C.2 1 noname -0.0247 5 C4 22.2915 -2.8165 0.4169 C.2 1 noname -0.0288 6 C5 20.3595 -1.3445 0.4929 C.2 1 noname -0.0403 7 C6 19.9494 0.3434 -1.2040 C.2 1 noname -0.0532 8 C7 22.7594 -2.7325 1.7480 C.2 1 noname -0.0052 9 C8 22.5474 -3.9935 -0.3190 C.2 1 noname -0.0281 10 C9 19.5644 -0.3105 -0.0249 C.2 1 noname -0.0552 11 C10 23.4774 -3.7934 2.3480 C.2 1 noname 0.0537 12 C11 23.2664 -5.0535 0.2530 C.2 1 noname -0.0026 13 C12 23.7314 -4.9554 1.5740 C.2 1 noname 0.0502 14 C13 23.9694 -3.7564 3.6791 C.2 1 noname 0.0332 15 N1 24.4314 -5.9854 2.1061 N.2 1 noname -0.1882 16 C14 23.7693 -2.6854 4.5251 C.2 1 noname 0.0909 17 C15 24.6964 -4.8564 4.1791 C.2 1 noname 0.0569 18 C16 24.9243 -5.9863 3.3701 C.2 1 noname 0.0564 19 O1 22.6593 -2.2073 4.6971 O.2 1 noname -0.2586 20 O2 24.7683 -2.1843 5.2292 O.3 1 noname -0.2183 21 C17 25.6413 -7.1103 3.8282 C.2 1 noname 0.0433 22 O3 26.0453 -7.1823 5.0122 O.2 1 noname -0.2847 23 N2 25.9073 -8.1223 2.9712 N.3 1 noname -0.0593 24 C18 26.6222 -9.3022 3.3212 C.3 1 noname 0.1045 25 C19 26.9531 -10.0002 2.1022 C.2 1 noname 0.1484 26 C20 25.7712 -10.1972 4.2563 C.3 1 noname -0.0023 27 O4 28.1271 -10.1921 1.8183 O.2 1 noname -0.2478 28 O5 25.9681 -10.4322 1.3143 O.3 1 noname -0.2044 29 C21 26.4611 -11.4452 4.6493 C.2 1 noname -0.0660 30 C22 26.2830 -11.1781 0.1383 C.3 1 noname 0.0454 31 C23 25.9671 -12.6991 4.2363 C.2 1 noname -0.0475 32 C24 27.6251 -11.3921 5.4424 C.2 1 noname -0.0475 33 C25 26.6300 -13.8821 4.6064 C.2 1 noname -0.0312 34 C26 28.2890 -12.5741 5.8124 C.2 1 noname -0.0312 35 C27 27.7920 -13.8210 5.3944 C.2 1 noname -0.0019 36 O6 28.4239 -14.9620 5.7475 O.3 1 noname -0.2861 37 H1 21.3995 0.4624 -2.7110 H 1 noname 0.0638 38 H2 20.0544 -1.8115 1.3489 H 1 noname 0.0629 39 H3 19.3724 1.0954 -1.5819 H 1 noname 0.0623 40 H4 22.5764 -1.8794 2.2800 H 1 noname 0.0636 41 H5 22.2074 -4.0875 -1.2779 H 1 noname 0.0629 42 H6 18.7064 -0.0364 0.4540 H 1 noname 0.0622 43 H7 23.4483 -5.8965 -0.2939 H 1 noname 0.0645 44 H8 25.0563 -4.8353 5.1362 H 1 noname 0.0655 45 H9 24.5043 -1.4422 5.8112 H 1 noname 0.2216 46 H10 25.6072 -8.0232 2.0532 H 1 noname 0.1323 47 H11 27.5481 -9.0182 3.8283 H 1 noname 0.0581 48 H12 24.8321 -10.4291 3.7483 H 1 noname 0.0337 49 H13 25.5291 -9.6431 5.1633 H 1 noname 0.0337 50 H14 26.9000 -10.5771 -0.5316 H 1 noname 0.0536 51 H15 26.8190 -12.0891 0.4074 H 1 noname 0.0536 52 H16 25.3580 -11.4451 -0.3715 H 1 noname 0.0536 53 H17 25.1270 -12.7541 3.6604 H 1 noname 0.0626 54 H18 27.9921 -10.4910 5.7504 H 1 noname 0.0626 55 H19 26.2680 -14.7860 4.3014 H 1 noname 0.0650 56 H20 29.1310 -12.5250 6.3864 H 1 noname 0.0650 57 H21 29.2249 -14.8319 6.2966 H 1 noname 0.2181 @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 37 1 8 5 8 2 9 5 9 1 10 6 10 2 11 6 38 1 12 7 10 1 13 7 39 1 14 8 11 1 15 8 40 1 16 9 12 2 17 9 41 1 18 10 42 1 19 11 13 1 20 11 14 2 21 12 13 1 22 12 43 1 23 13 15 2 24 14 16 1 25 14 17 1 26 15 18 1 27 16 19 2 28 16 20 1 29 17 18 2 30 17 44 1 31 18 21 1 32 20 45 1 33 21 22 2 34 21 23 1 35 23 24 1 36 23 46 1 37 24 25 1 38 24 26 1 39 24 47 1 40 25 27 2 41 25 28 1 42 26 29 1 43 26 48 1 44 26 49 1 45 28 30 1 46 29 31 2 47 29 32 1 48 30 50 1 49 30 51 1 50 30 52 1 51 31 33 1 52 31 53 1 53 32 34 2 54 32 54 1 55 33 35 2 56 33 55 1 57 34 35 1 58 34 56 1 59 35 36 1 60 36 57 1 @SUBSTRUCTURE 1 noname 1