@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444673 90 91 1 SMALL USER_CHARGES @ATOM 1 F1 15.2585 -4.8334 -2.7223 F 1 noname -0.1655 2 C1 14.6314 -4.6914 -1.5892 C.2 1 noname 0.0228 3 C2 14.7134 -5.6964 -0.6091 C.2 1 noname -0.0072 4 C3 13.8674 -3.5373 -1.3442 C.2 1 noname -0.0072 5 C4 14.0283 -5.5493 0.6089 C.2 1 noname -0.0402 6 C5 13.1883 -3.3883 -0.1221 C.2 1 noname -0.0402 7 C6 13.2602 -4.3943 0.8630 C.2 1 noname -0.0565 8 C7 12.5331 -4.2562 2.1430 C.3 1 noname -0.0024 9 C8 11.3440 -5.2382 2.2411 C.3 1 noname 0.1040 10 N1 10.3689 -4.8831 1.2641 N.3 1 noname -0.0652 11 C9 10.7840 -5.2011 3.5711 C.2 1 noname 0.1442 12 C10 9.3428 -5.6821 0.9031 C.2 1 noname 0.0499 13 O1 10.7969 -6.1941 4.2802 O.2 1 noname -0.2493 14 O2 10.2569 -4.0890 4.0482 O.3 1 noname -0.2138 15 O3 9.2018 -6.8121 1.4221 O.2 1 noname -0.2898 16 C11 8.4228 -5.2451 -0.1598 C.3 1 noname 0.0960 17 N2 8.6777 -6.0571 -1.3008 N.3 1 noname -0.0660 18 C12 6.9526 -5.3951 0.2872 C.3 1 noname 0.0452 19 C13 9.0647 -5.5800 -2.5048 C.2 1 noname 0.0494 20 C14 6.0266 -4.8740 -0.7248 C.2 1 noname 0.0335 21 O4 9.1766 -4.3499 -2.7058 O.2 1 noname -0.2900 22 C15 9.3987 -6.5300 -3.5798 C.3 1 noname 0.0880 23 O5 6.0555 -3.6649 -1.0377 O.2 1 noname -0.2978 24 N3 5.1415 -5.6780 -1.3287 N.3 1 noname -0.0903 25 N4 10.4517 -7.3940 -3.1668 N.3 1 noname -0.0664 26 C16 8.1616 -7.3720 -3.9618 C.3 1 noname -0.0265 27 C17 11.7476 -7.0179 -3.0857 C.2 1 noname 0.0493 28 C18 8.4665 -8.4630 -5.0108 C.3 1 noname -0.0451 29 O6 12.0936 -5.8548 -3.3906 O.2 1 noname -0.2900 30 C19 12.7607 -8.0019 -2.6736 C.3 1 noname 0.0882 31 C20 7.1694 -9.2159 -5.3467 C.3 1 noname -0.0627 32 C21 9.0665 -7.8759 -6.2998 C.3 1 noname -0.0627 33 N5 12.5316 -8.3088 -1.3015 N.3 1 noname -0.0605 34 C22 12.6796 -9.2799 -3.5406 C.3 1 noname -0.0270 35 C23 13.3946 -8.9948 -0.5175 C.2 1 noname 0.0416 36 C24 12.9405 -9.0039 -5.0346 C.3 1 noname -0.0314 37 O7 14.4826 -9.3918 -0.9955 O.2 1 noname -0.2849 38 C25 13.0665 -9.2148 0.8335 C.2 1 noname 0.0442 39 C26 12.6655 -10.2538 -5.8826 C.3 1 noname 0.0419 40 N6 11.8304 -8.8658 1.2846 N.2 1 noname -0.2172 41 C27 13.9815 -9.7758 1.7486 C.2 1 noname 0.0116 42 N7 11.3184 -10.5718 -5.8126 N.2 1 noname -0.2644 43 C28 11.4254 -9.0297 2.5687 C.2 1 noname 0.0091 44 C29 13.5944 -9.9577 3.0857 C.2 1 noname -0.0283 45 C30 10.7463 -11.5838 -6.4125 C.2 1 noname -0.1445 46 C31 12.3083 -9.5837 3.5068 C.2 1 noname -0.0159 47 N8 11.4363 -12.4338 -7.1865 N.3 1 noname -0.1342 48 N9 9.4343 -11.7678 -6.2395 N.3 1 noname -0.1342 49 H1 15.2654 -6.5374 -0.7821 H 1 noname 0.0653 50 H2 13.8023 -2.8052 -2.0532 H 1 noname 0.0653 51 H3 14.0882 -6.2873 1.3110 H 1 noname 0.0626 52 H4 12.6333 -2.5482 0.0449 H 1 noname 0.0626 53 H5 13.2311 -4.4482 2.9611 H 1 noname 0.0337 54 H6 12.1541 -3.2381 2.2561 H 1 noname 0.0337 55 H7 11.7090 -6.2482 2.0411 H 1 noname 0.0581 56 H8 10.4709 -4.0381 0.8011 H 1 noname 0.1319 57 H9 9.9029 -4.1840 4.9563 H 1 noname 0.2213 58 H10 8.6167 -4.1900 -0.3738 H 1 noname 0.0571 59 H11 8.6047 -7.0181 -1.1978 H 1 noname 0.1319 60 H12 6.7336 -6.4491 0.4742 H 1 noname 0.0382 61 H13 6.7956 -4.8380 1.2122 H 1 noname 0.0382 62 H14 9.7106 -5.9669 -4.4618 H 1 noname 0.0566 63 H15 4.5404 -5.3119 -1.9947 H 1 noname 0.1271 64 H16 5.1025 -6.6189 -1.1006 H 1 noname 0.1271 65 H17 10.2376 -8.3190 -2.9717 H 1 noname 0.1318 66 H18 7.3935 -6.7059 -4.3607 H 1 noname 0.0290 67 H19 7.7645 -7.8609 -3.0697 H 1 noname 0.0290 68 H20 9.1785 -9.1749 -4.5907 H 1 noname 0.0298 69 H21 13.7506 -7.5538 -2.7856 H 1 noname 0.0566 70 H22 6.4274 -8.5199 -5.7397 H 1 noname 0.0233 71 H23 6.7774 -9.6909 -4.4477 H 1 noname 0.0233 72 H24 7.3684 -9.9829 -6.0957 H 1 noname 0.0233 73 H25 10.0485 -7.4509 -6.0927 H 1 noname 0.0233 74 H26 8.4114 -7.0998 -6.6967 H 1 noname 0.0233 75 H27 9.1804 -8.6659 -7.0428 H 1 noname 0.0233 76 H28 11.7205 -7.9758 -0.8835 H 1 noname 0.1322 77 H29 11.6935 -9.7319 -3.4205 H 1 noname 0.0288 78 H30 13.4256 -9.9959 -3.1955 H 1 noname 0.0288 79 H31 13.9815 -8.7058 -5.1636 H 1 noname 0.0286 80 H32 12.2984 -8.1978 -5.3916 H 1 noname 0.0286 81 H33 13.2695 -11.0828 -5.5105 H 1 noname 0.0515 82 H34 12.9414 -10.0438 -6.9176 H 1 noname 0.0515 83 H35 14.9205 -10.0467 1.4506 H 1 noname 0.0647 84 H36 10.4873 -8.7447 2.8518 H 1 noname 0.0839 85 H37 14.2504 -10.3607 3.7548 H 1 noname 0.0623 86 H38 12.0213 -9.7107 4.4779 H 1 noname 0.0638 87 H39 12.3883 -12.3038 -7.3135 H 1 noname 0.1267 88 H40 10.9872 -13.1758 -7.6175 H 1 noname 0.1267 89 H41 8.9352 -11.1547 -5.6774 H 1 noname 0.1267 90 H42 8.9822 -12.5098 -6.6685 H 1 noname 0.1267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 49 1 6 4 6 2 7 4 50 1 8 5 7 2 9 5 51 1 10 6 7 1 11 6 52 1 12 7 8 1 13 8 9 1 14 8 53 1 15 8 54 1 16 9 10 1 17 9 11 1 18 9 55 1 19 10 12 1 20 10 56 1 21 11 13 2 22 11 14 1 23 12 15 2 24 12 16 1 25 14 57 1 26 16 17 1 27 16 18 1 28 16 58 1 29 17 19 1 30 17 59 1 31 18 20 1 32 18 60 1 33 18 61 1 34 19 21 2 35 19 22 1 36 20 23 2 37 20 24 1 38 22 25 1 39 22 26 1 40 22 62 1 41 24 63 1 42 24 64 1 43 25 27 1 44 25 65 1 45 26 28 1 46 26 66 1 47 26 67 1 48 27 29 2 49 27 30 1 50 28 31 1 51 28 32 1 52 28 68 1 53 30 33 1 54 30 34 1 55 30 69 1 56 31 70 1 57 31 71 1 58 31 72 1 59 32 73 1 60 32 74 1 61 32 75 1 62 33 35 1 63 33 76 1 64 34 36 1 65 34 77 1 66 34 78 1 67 35 37 2 68 35 38 1 69 36 39 1 70 36 79 1 71 36 80 1 72 38 40 2 73 38 41 1 74 39 42 1 75 39 81 1 76 39 82 1 77 40 43 1 78 41 44 2 79 41 83 1 80 42 45 2 81 43 46 2 82 43 84 1 83 44 46 1 84 44 85 1 85 45 47 1 86 45 48 1 87 46 86 1 88 47 87 1 89 47 88 1 90 48 89 1 91 48 90 1 @SUBSTRUCTURE 1 noname 1