@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447167 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8512 -20.1669 -5.5294 Cl 1 noname -0.0845 2 C1 3.0342 -20.5208 -3.8853 C.2 1 noname -0.0122 3 C2 2.7581 -21.8138 -3.4053 C.2 1 noname -0.0242 4 C3 3.4611 -19.5228 -2.9903 C.2 1 noname -0.0242 5 C4 2.9120 -22.1057 -2.0392 C.2 1 noname -0.0405 6 C5 3.6131 -19.8198 -1.6253 C.2 1 noname -0.0405 7 C6 3.3450 -21.1147 -1.1312 C.2 1 noname -0.0414 8 C7 3.5089 -21.4046 0.3168 C.3 1 noname 0.0577 9 N1 2.2979 -22.0756 0.8318 N.3 1 noname -0.3059 10 C8 4.7369 -22.1996 0.5838 C.2 1 noname -0.0331 11 C9 2.2228 -22.0535 2.3019 C.3 1 noname -0.0016 12 C10 4.8028 -23.5765 0.2889 C.2 1 noname -0.0411 13 C11 5.8609 -21.5855 1.1709 C.2 1 noname -0.0411 14 C12 0.9748 -22.8194 2.7719 C.3 1 noname -0.0345 15 C13 5.9638 -24.3164 0.5679 C.2 1 noname -0.0279 16 C14 7.0218 -22.3264 1.4520 C.2 1 noname -0.0279 17 C15 1.0657 -24.3004 2.3690 C.3 1 noname -0.0616 18 C16 0.8348 -22.7034 4.2980 C.3 1 noname -0.0616 19 C17 7.0937 -23.7094 1.1630 C.2 1 noname -0.0272 20 C18 8.2526 -24.4883 1.4330 C.2 1 noname 0.0389 21 N2 8.4696 -25.6363 0.7261 N.2 1 noname -0.2216 22 C19 9.2216 -24.1752 2.4060 C.2 1 noname 0.0718 23 C20 9.5455 -26.4482 0.9071 C.2 1 noname 0.0350 24 N3 9.3485 -23.1872 3.2991 N.3 1 noname -0.0205 25 C21 10.3135 -25.0152 2.5811 C.2 1 noname 0.0883 26 N4 10.4755 -26.1332 1.8412 N.2 1 noname -0.1914 27 C22 10.4834 -23.4042 3.9852 C.2 1 noname -0.0353 28 N5 11.0924 -24.5272 3.5571 N.2 1 noname -0.1940 29 H1 2.4431 -22.5478 -4.0422 H 1 noname 0.0638 30 H2 3.6641 -18.5788 -3.3232 H 1 noname 0.0638 31 H3 2.6980 -23.0447 -1.7052 H 1 noname 0.0626 32 H4 3.9251 -19.0867 -0.9872 H 1 noname 0.0626 33 H5 3.5909 -20.4496 0.8428 H 1 noname 0.0567 34 H6 1.4958 -21.5385 0.4939 H 1 noname 0.1231 35 H7 3.1098 -22.5205 2.7349 H 1 noname 0.0430 36 H8 2.1618 -21.0195 2.6439 H 1 noname 0.0430 37 H9 3.9978 -24.0494 -0.1200 H 1 noname 0.0626 38 H10 5.8398 -20.5894 1.3920 H 1 noname 0.0626 39 H11 0.0917 -22.3804 2.3070 H 1 noname 0.0310 40 H12 5.9717 -25.3124 0.3420 H 1 noname 0.0629 41 H13 7.8187 -21.8354 1.8530 H 1 noname 0.0629 42 H14 0.1817 -24.8323 2.7221 H 1 noname 0.0233 43 H15 1.1207 -24.3833 1.2831 H 1 noname 0.0233 44 H16 1.9567 -24.7503 2.8081 H 1 noname 0.0233 45 H17 -0.0582 -23.2353 4.6260 H 1 noname 0.0233 46 H18 1.7097 -23.1343 4.7851 H 1 noname 0.0233 47 H19 0.7467 -21.6533 4.5791 H 1 noname 0.0233 48 H20 9.6505 -27.2912 0.3422 H 1 noname 0.1062 49 H21 8.7334 -22.4502 3.4312 H 1 noname 0.1538 50 H22 10.8334 -22.8031 4.7312 H 1 noname 0.1014 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 2 9 5 31 1 10 6 7 1 11 6 32 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 33 1 16 9 11 1 17 9 34 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 35 1 22 11 36 1 23 12 15 1 24 12 37 1 25 13 16 2 26 13 38 1 27 14 17 1 28 14 18 1 29 14 39 1 30 15 19 2 31 15 40 1 32 16 19 1 33 16 41 1 34 17 42 1 35 17 43 1 36 17 44 1 37 18 45 1 38 18 46 1 39 18 47 1 40 19 20 1 41 20 21 2 42 20 22 1 43 21 23 1 44 22 24 1 45 22 25 2 46 23 26 2 47 23 48 1 48 24 27 1 49 24 49 1 50 25 28 1 51 25 26 1 52 27 28 2 53 27 50 1 @SUBSTRUCTURE 1 noname 1