@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446449 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.5738 -10.0145 -4.6471 Cl 1 noname -0.0796 2 C1 10.5457 -10.2944 -3.2851 C.2 1 noname -0.0072 3 C2 10.0227 -10.2114 -1.9760 C.2 1 noname 0.0099 4 C3 11.9027 -10.6184 -3.4830 C.2 1 noname -0.0072 5 N1 8.7237 -9.8583 -1.7760 N.3 1 noname 0.0100 6 C4 10.8856 -10.4363 -0.8850 C.2 1 noname -0.0420 7 C5 12.7756 -10.8563 -2.3940 C.2 1 noname -0.0504 8 C6 7.8396 -10.4853 -0.9580 C.2 1 noname 0.0360 9 C7 12.2356 -10.7583 -1.0909 C.2 1 noname -0.0363 10 C8 14.1526 -11.1783 -2.5999 C.2 1 noname 0.0269 11 N2 8.1736 -11.5942 -0.2379 N.2 1 noname -0.2592 12 C9 6.5316 -9.9683 -0.8609 C.2 1 noname 0.0073 13 C10 15.1605 -10.8322 -1.6729 C.2 1 noname 0.0237 14 C11 14.6035 -11.8672 -3.7479 C.2 1 noname 0.0237 15 C12 7.3136 -12.2422 0.5890 C.2 1 noname 0.0119 16 C13 5.6095 -10.6022 0.0000 C.2 1 noname 0.0351 17 N3 16.4584 -11.1462 -1.8959 N.2 1 noname -0.2161 18 N4 15.9134 -12.1592 -3.9229 N.2 1 noname -0.2161 19 C14 6.0146 -11.7311 0.7060 C.2 1 noname -0.0219 20 N5 4.3085 -10.3332 0.3001 N.3 1 noname -0.1545 21 C15 16.8454 -11.8051 -3.0108 C.2 1 noname 0.0505 22 C16 4.9405 -12.1541 1.4601 C.2 1 noname -0.0003 23 C17 3.8984 -11.2571 1.2231 C.2 1 noname -0.0025 24 C18 3.5474 -9.3381 -0.2718 C.2 1 noname 0.1303 25 C19 2.6904 -11.3400 1.9572 C.2 1 noname 0.0194 26 O1 4.0614 -8.4891 -1.0348 O.2 1 noname -0.2247 27 O2 2.1984 -9.2871 -0.0758 O.3 1 noname -0.1780 28 C20 1.9354 -10.3050 2.4962 C.2 1 noname 0.0334 29 C21 2.0364 -12.4870 2.3872 C.2 1 noname -0.0565 30 C22 1.3373 -8.2490 -0.5677 C.3 1 noname 0.0713 31 N6 0.8963 -10.8190 3.1732 N.2 1 noname -0.2926 32 N7 0.9623 -12.1110 3.1033 N.3 1 noname -0.0169 33 C23 1.7143 -6.8750 0.0182 C.3 1 noname -0.0356 34 C24 1.3163 -8.1950 -2.1076 C.3 1 noname -0.0356 35 C25 -0.0766 -8.6100 -0.0807 C.3 1 noname -0.0356 36 C26 0.0243 -12.9759 3.7193 C.3 1 noname -0.0366 37 H1 12.2616 -10.6644 -4.4380 H 1 noname 0.0645 38 H2 8.3886 -9.1143 -2.3000 H 1 noname 0.1357 39 H3 10.5316 -10.3633 0.0700 H 1 noname 0.0640 40 H4 12.8205 -10.9272 -0.2709 H 1 noname 0.0629 41 H5 6.2706 -9.1442 -1.3999 H 1 noname 0.0676 42 H6 14.9285 -10.3252 -0.8179 H 1 noname 0.0847 43 H7 13.9425 -12.1702 -4.4638 H 1 noname 0.0847 44 H8 7.6076 -13.0701 1.1081 H 1 noname 0.0847 45 H9 17.8273 -12.0321 -3.1618 H 1 noname 0.1061 46 H10 4.9355 -12.9430 2.1091 H 1 noname 0.0650 47 H11 2.1413 -9.3100 2.4092 H 1 noname 0.0863 48 H12 2.3193 -13.4489 2.1953 H 1 noname 0.0816 49 H13 0.9733 -6.1310 -0.2766 H 1 noname 0.0259 50 H14 1.7443 -6.9369 1.1063 H 1 noname 0.0259 51 H15 2.6913 -6.5619 -0.3486 H 1 noname 0.0259 52 H16 0.5312 -7.5160 -2.4426 H 1 noname 0.0259 53 H17 2.2712 -7.8389 -2.4906 H 1 noname 0.0259 54 H18 1.1212 -9.1909 -2.5056 H 1 noname 0.0259 55 H19 -0.7936 -7.8609 -0.4216 H 1 noname 0.0259 56 H20 -0.3626 -9.5849 -0.4746 H 1 noname 0.0259 57 H21 -0.0926 -8.6489 1.0093 H 1 noname 0.0259 58 H22 -0.9687 -12.7799 3.3133 H 1 noname 0.0453 59 H23 0.0132 -12.7859 4.7934 H 1 noname 0.0453 60 H24 0.2792 -14.0219 3.5464 H 1 noname 0.0453 @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 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 40 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 41 1 22 13 17 1 23 13 42 1 24 14 18 2 25 14 43 1 26 15 19 2 27 15 44 1 28 16 20 1 29 16 19 1 30 17 21 2 31 18 21 1 32 19 22 1 33 20 23 1 34 20 24 1 35 21 45 1 36 22 23 2 37 22 46 1 38 23 25 1 39 24 26 2 40 24 27 1 41 25 28 1 42 25 29 2 43 27 30 1 44 28 31 2 45 28 47 1 46 29 32 1 47 29 48 1 48 30 33 1 49 30 34 1 50 30 35 1 51 31 32 1 52 32 36 1 53 33 49 1 54 33 50 1 55 33 51 1 56 34 52 1 57 34 53 1 58 34 54 1 59 35 55 1 60 35 56 1 61 35 57 1 62 36 58 1 63 36 59 1 64 36 60 1 @SUBSTRUCTURE 1 noname 1