@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446191 73 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.4347 -5.9272 0.1792 Cl 1 noname -0.0649 2 C1 0.1262 -5.2712 0.2893 C.2 1 noname 0.0372 3 C2 1.1682 -5.6612 -0.5846 C.2 1 noname 0.0571 4 C3 0.3752 -4.3111 1.2863 C.2 1 noname -0.0143 5 F1 0.9381 -6.5611 -1.5066 F 1 noname -0.1561 6 C4 2.4621 -5.0931 -0.4625 C.2 1 noname 0.0088 7 C5 1.6512 -3.7441 1.4154 C.2 1 noname -0.0540 8 C6 2.6821 -4.1321 0.5474 C.2 1 noname -0.0387 9 C7 3.5711 -5.5001 -1.3805 C.3 1 noname 0.0303 10 C8 4.6991 -6.3830 -0.8005 C.3 1 noname 0.0948 11 C9 4.3621 -4.3490 -2.0555 C.3 1 noname 0.0904 12 C10 5.2570 -5.9720 0.5095 C.2 1 noname 0.1357 13 C11 4.2910 -7.7540 -0.4514 C.2 1 noname -0.0193 14 C12 5.7231 -6.2840 -1.9474 C.3 1 noname 0.0268 15 N1 5.7371 -4.8470 -2.2674 N.3 1 noname -0.3015 16 C13 3.7710 -3.9279 -3.3355 C.2 1 noname 0.1395 17 O1 5.8120 -4.8709 0.7236 O.2 1 noname -0.2715 18 N2 5.1560 -6.9419 1.4316 N.3 1 noname -0.1335 19 C14 4.5820 -8.0150 0.8856 C.2 1 noname -0.0026 20 C15 3.6920 -8.7370 -1.2574 C.2 1 noname -0.0345 21 C16 7.1380 -6.8099 -1.6204 C.3 1 noname -0.0314 22 O2 3.2759 -2.7818 -3.4214 O.2 1 noname -0.2694 23 N3 3.7920 -4.8239 -4.3535 N.3 1 noname -0.1248 24 C17 4.2849 -9.2560 1.4706 C.2 1 noname -0.0005 25 C18 3.3869 -9.9889 -0.6873 C.2 1 noname -0.0259 26 C19 8.0090 -7.1039 -2.8654 C.3 1 noname -0.0367 27 C20 3.2859 -4.7319 -5.6134 C.2 1 noname 0.0199 28 C21 3.6799 -10.2489 0.6707 C.2 1 noname -0.0049 29 C22 8.1029 -5.8808 -3.7964 C.3 1 noname -0.0601 30 C23 9.4269 -7.4578 -2.3773 C.3 1 noname -0.0601 31 C24 7.4529 -8.3058 -3.6533 C.3 1 noname -0.0601 32 C25 3.4829 -5.8588 -6.4384 C.2 1 noname 0.0358 33 C26 2.5889 -3.6238 -6.1414 C.2 1 noname -0.0138 34 Cl2 3.3068 -11.7569 1.3407 Cl 1 noname -0.0828 35 O3 4.1548 -6.9478 -5.9744 O.3 1 noname -0.2694 36 C27 3.0028 -5.8738 -7.7594 C.2 1 noname 0.0171 37 C28 2.1038 -3.6448 -7.4594 C.2 1 noname -0.0231 38 C29 3.4398 -7.8868 -5.1683 C.3 1 noname 0.0424 39 C30 2.3007 -4.7697 -8.2903 C.2 1 noname -0.0048 40 C31 1.8027 -4.7817 -9.6163 C.2 1 noname 0.0085 41 O4 1.1776 -3.8046 -10.0863 O.2 1 noname -0.2975 42 N4 1.9646 -5.8287 -10.4403 N.3 1 noname -0.0881 43 H1 -0.3668 -4.0191 1.9234 H 1 noname 0.0639 44 H2 1.8281 -3.0480 2.1404 H 1 noname 0.0623 45 H3 3.5991 -3.7010 0.6575 H 1 noname 0.0626 46 H4 3.1401 -6.0930 -2.1905 H 1 noname 0.0389 47 H5 4.4270 -3.4839 -1.3944 H 1 noname 0.0569 48 H6 5.3280 -6.8229 -2.8094 H 1 noname 0.0479 49 H7 6.2970 -4.4099 -1.5314 H 1 noname 0.1233 50 H8 5.4770 -6.8789 2.3446 H 1 noname 0.1371 51 H9 3.4779 -8.5479 -2.2353 H 1 noname 0.0626 52 H10 7.0460 -7.7349 -1.0493 H 1 noname 0.0288 53 H11 7.6470 -6.0749 -0.9953 H 1 noname 0.0288 54 H12 4.2349 -5.6609 -4.1474 H 1 noname 0.1372 55 H13 4.5069 -9.4279 2.4517 H 1 noname 0.0655 56 H14 2.9489 -10.7059 -1.2673 H 1 noname 0.0638 57 H15 8.4299 -5.0077 -3.2313 H 1 noname 0.0236 58 H16 7.1309 -5.6747 -4.2453 H 1 noname 0.0236 59 H17 8.8209 -6.0787 -4.5933 H 1 noname 0.0236 60 H18 9.3879 -8.3258 -1.7182 H 1 noname 0.0236 61 H19 9.8509 -6.6148 -1.8292 H 1 noname 0.0236 62 H20 10.0679 -7.6858 -3.2292 H 1 noname 0.0236 63 H21 6.4929 -8.0578 -4.1053 H 1 noname 0.0236 64 H22 7.3249 -9.1598 -2.9873 H 1 noname 0.0236 65 H23 8.1489 -8.5788 -4.4473 H 1 noname 0.0236 66 H24 2.4228 -2.7927 -5.5773 H 1 noname 0.0640 67 H25 3.1697 -6.7038 -8.3294 H 1 noname 0.0658 68 H26 1.6018 -2.8277 -7.8103 H 1 noname 0.0631 69 H27 4.1207 -8.6817 -4.8633 H 1 noname 0.0535 70 H28 3.0397 -7.4037 -4.2762 H 1 noname 0.0535 71 H29 2.6197 -8.3247 -5.7403 H 1 noname 0.0535 72 H30 1.6026 -5.7896 -11.3383 H 1 noname 0.1274 73 H31 2.4386 -6.6196 -10.1433 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 19 1 33 18 50 1 34 19 24 1 35 20 25 2 36 20 51 1 37 21 26 1 38 21 52 1 39 21 53 1 40 23 27 1 41 23 54 1 42 24 28 2 43 24 55 1 44 25 28 1 45 25 56 1 46 26 29 1 47 26 30 1 48 26 31 1 49 27 32 2 50 27 33 1 51 28 34 1 52 29 57 1 53 29 58 1 54 29 59 1 55 30 60 1 56 30 61 1 57 30 62 1 58 31 63 1 59 31 64 1 60 31 65 1 61 32 35 1 62 32 36 1 63 33 37 2 64 33 66 1 65 35 38 1 66 36 39 2 67 36 67 1 68 37 39 1 69 37 68 1 70 38 69 1 71 38 70 1 72 38 71 1 73 39 40 1 74 40 41 2 75 40 42 1 76 42 72 1 77 42 73 1 @SUBSTRUCTURE 1 noname 1