@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446202 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 33.5133 -21.3788 2.5096 Cl 1 noname -0.0649 2 C1 34.9823 -20.9568 1.7726 C.2 1 noname 0.0372 3 C2 35.4302 -19.6167 1.7037 C.2 1 noname 0.0571 4 C3 35.7652 -21.9837 1.2167 C.2 1 noname -0.0143 5 F1 34.6952 -18.6597 2.2087 F 1 noname -0.1561 6 C4 36.6641 -19.2997 1.0808 C.2 1 noname 0.0089 7 C5 36.9842 -21.6817 0.5927 C.2 1 noname -0.0540 8 C6 37.4261 -20.3526 0.5268 C.2 1 noname -0.0387 9 C7 37.1601 -17.8886 1.0118 C.3 1 noname 0.0318 10 C8 37.1650 -17.1846 -0.3840 C.3 1 noname 0.1120 11 C9 38.6120 -17.6996 1.5169 C.3 1 noname 0.0905 12 C10 36.5870 -17.9045 -1.5510 C.2 1 noname 0.1375 13 C11 36.2220 -16.0495 -0.3920 C.2 1 noname 0.0348 14 C12 38.6150 -16.6615 -0.5680 C.3 1 noname 0.0284 15 N1 39.0840 -16.4995 0.8109 N.3 1 noname -0.3014 16 C13 38.7140 -17.5676 2.9819 C.2 1 noname 0.1395 17 O1 37.0499 -18.9575 -2.0420 O.2 1 noname -0.2709 18 N2 35.5119 -17.2945 -2.0760 N.3 1 noname -0.1262 19 N3 36.2049 -14.9735 0.4340 N.2 1 noname -0.2284 20 C14 35.2729 -16.1775 -1.3990 C.2 1 noname 0.0314 21 C15 39.5459 -17.5945 -1.3819 C.3 1 noname -0.0314 22 O2 38.2989 -18.5215 3.6779 O.2 1 noname -0.2694 23 N4 39.2630 -16.4405 3.5080 N.3 1 noname -0.1248 24 C16 35.2619 -14.0005 0.3060 C.2 1 noname 0.0281 25 C17 34.2819 -15.2014 -1.5709 C.2 1 noname 0.0168 26 C18 41.0439 -17.1944 -1.4179 C.3 1 noname -0.0367 27 C19 39.4569 -16.0835 4.8100 C.2 1 noname 0.0199 28 C20 34.2748 -14.0914 -0.7009 C.2 1 noname 0.0288 29 C21 41.2189 -15.6994 -1.7408 C.3 1 noname -0.0601 30 C22 41.7639 -17.5244 -0.0948 C.3 1 noname -0.0601 31 C23 41.7199 -18.0174 -2.5318 C.3 1 noname -0.0601 32 C24 40.0779 -14.8334 5.0201 C.2 1 noname 0.0358 33 C25 39.0859 -16.8574 5.9311 C.2 1 noname -0.0138 34 Cl2 33.1018 -12.8844 -0.8638 Cl 1 noname -0.0714 35 O3 40.4228 -14.1054 3.9121 O.3 1 noname -0.2694 36 C26 40.3208 -14.3804 6.3351 C.2 1 noname 0.0171 37 C27 39.3319 -16.3984 7.2342 C.2 1 noname -0.0231 38 C28 41.0748 -12.8343 3.9842 C.3 1 noname 0.0424 39 C29 39.9548 -15.1523 7.4591 C.2 1 noname -0.0048 40 C30 40.2087 -14.6823 8.7702 C.2 1 noname 0.0085 41 O4 40.7607 -13.5772 8.9713 O.2 1 noname -0.2975 42 N5 39.8787 -15.3852 9.8663 N.3 1 noname -0.0881 43 H1 35.4552 -22.9567 1.2587 H 1 noname 0.0639 44 H2 37.5481 -22.4276 0.1858 H 1 noname 0.0623 45 H3 38.3110 -20.1546 0.0638 H 1 noname 0.0626 46 H4 36.5410 -17.2876 1.6849 H 1 noname 0.0390 47 H5 39.2460 -18.5346 1.2189 H 1 noname 0.0569 48 H6 38.6189 -15.6865 -1.0590 H 1 noname 0.0480 49 H7 38.5410 -15.7185 1.1909 H 1 noname 0.1233 50 H8 35.0099 -17.6074 -2.8439 H 1 noname 0.1371 51 H9 39.1809 -17.5924 -2.4089 H 1 noname 0.0288 52 H10 39.4689 -18.6125 -1.0039 H 1 noname 0.0288 53 H11 39.5699 -15.7925 2.8550 H 1 noname 0.1372 54 H12 35.2768 -13.2054 0.9450 H 1 noname 0.0855 55 H13 33.5868 -15.2974 -2.3118 H 1 noname 0.0656 56 H14 40.8358 -15.0914 -0.9208 H 1 noname 0.0236 57 H15 40.6768 -15.4513 -2.6538 H 1 noname 0.0236 58 H16 42.2768 -15.4724 -1.8798 H 1 noname 0.0236 59 H17 41.5488 -18.5523 0.1991 H 1 noname 0.0236 60 H18 41.4458 -16.8513 0.6991 H 1 noname 0.0236 61 H19 42.8418 -17.4123 -0.2238 H 1 noname 0.0236 62 H20 41.2548 -17.7953 -3.4938 H 1 noname 0.0236 63 H21 41.6118 -19.0823 -2.3228 H 1 noname 0.0236 64 H22 42.7808 -17.7713 -2.5878 H 1 noname 0.0236 65 H23 38.6328 -17.7614 5.8171 H 1 noname 0.0640 66 H24 40.7718 -13.4753 6.4732 H 1 noname 0.0658 67 H25 39.0498 -16.9863 8.0192 H 1 noname 0.0631 68 H26 41.2418 -12.4673 2.9712 H 1 noname 0.0535 69 H27 40.4498 -12.1172 4.5202 H 1 noname 0.0535 70 H28 42.0378 -12.9313 4.4872 H 1 noname 0.0535 71 H29 40.0737 -15.0212 10.7433 H 1 noname 0.1274 72 H30 39.4497 -16.2502 9.7833 H 1 noname 0.1274 @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 43 1 8 6 8 2 9 6 9 1 10 7 8 1 11 7 44 1 12 8 45 1 13 9 10 1 14 9 11 1 15 9 46 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 47 1 22 12 17 2 23 12 18 1 24 13 19 2 25 13 20 1 26 14 21 1 27 14 15 1 28 14 48 1 29 15 49 1 30 16 22 2 31 16 23 1 32 18 20 1 33 18 50 1 34 19 24 1 35 20 25 2 36 21 26 1 37 21 51 1 38 21 52 1 39 23 27 1 40 23 53 1 41 24 28 2 42 24 54 1 43 25 28 1 44 25 55 1 45 26 29 1 46 26 30 1 47 26 31 1 48 27 32 2 49 27 33 1 50 28 34 1 51 29 56 1 52 29 57 1 53 29 58 1 54 30 59 1 55 30 60 1 56 30 61 1 57 31 62 1 58 31 63 1 59 31 64 1 60 32 35 1 61 32 36 1 62 33 37 2 63 33 65 1 64 35 38 1 65 36 39 2 66 36 66 1 67 37 39 1 68 37 67 1 69 38 68 1 70 38 69 1 71 38 70 1 72 39 40 1 73 40 41 2 74 40 42 1 75 42 71 1 76 42 72 1 @SUBSTRUCTURE 1 noname 1