@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439773 79 83 1 SMALL USER_CHARGES @ATOM 1 F1 22.4578 -17.1894 4.9409 F 1 noname -0.1536 2 C1 23.1127 -16.4484 5.7899 C.2 1 noname 0.0621 3 C2 23.9126 -15.3704 5.3500 C.2 1 noname 0.0523 4 C3 22.9986 -16.7253 7.1639 C.2 1 noname 0.0275 5 O1 24.0496 -15.0414 4.0301 O.3 1 noname -0.1901 6 C4 24.5666 -14.5654 6.2990 C.2 1 noname -0.0008 7 C5 23.6846 -15.9403 8.1139 C.2 1 noname -0.0130 8 C6 24.5495 -15.9283 3.1142 C.2 1 noname 0.0164 9 C7 24.4535 -14.8483 7.6710 C.2 1 noname -0.0266 10 N1 23.5915 -16.1573 9.4509 N.3 1 noname -0.1294 11 C8 23.8005 -16.2412 1.9603 C.2 1 noname 0.0038 12 C9 25.8204 -16.5082 3.3002 C.2 1 noname -0.0059 13 C10 23.6805 -17.3532 10.0819 C.2 1 noname 0.0847 14 C11 24.3494 -17.1531 1.0234 C.2 1 noname 0.0407 15 C12 22.5245 -15.6922 1.7173 C.2 1 noname 0.0234 16 C13 26.3183 -17.4001 2.3393 C.2 1 noname -0.0051 17 O2 23.5564 -17.3421 11.3269 O.2 1 noname -0.2617 18 N2 23.9104 -18.5131 9.4230 N.3 1 noname 0.0755 19 N3 25.5753 -17.6921 1.2444 N.2 1 noname -0.2634 20 C14 23.6234 -17.5111 -0.1244 C.2 1 noname 0.0346 21 C15 21.8005 -16.0431 0.5654 C.2 1 noname 0.0426 22 N4 23.9794 -19.6270 10.0150 N.2 1 noname -0.2630 23 C16 22.3434 -16.9731 -0.3473 C.2 1 noname 0.0550 24 O3 20.5755 -15.4781 0.3885 O.3 1 noname -0.2657 25 C17 24.1844 -20.7229 9.3861 C.2 1 noname 0.0317 26 O4 21.6494 -17.3890 -1.4382 O.3 1 noname -0.2611 27 C18 20.3325 -14.6891 -0.7773 C.3 1 noname 0.0424 28 C19 24.2693 -21.9498 10.0211 C.2 1 noname 0.0166 29 C20 20.5644 -18.2959 -1.2232 C.3 1 noname 0.0547 30 C21 23.7323 -22.2078 11.3081 C.2 1 noname 0.0416 31 C22 24.9202 -23.0027 9.3392 C.2 1 noname -0.0250 32 C23 19.9664 -18.7149 -2.5721 C.3 1 noname -0.0162 33 F2 23.0973 -21.2958 11.9931 F 1 noname -0.1611 34 C24 23.8573 -23.4837 11.8881 C.2 1 noname -0.0031 35 C25 25.0432 -24.2746 9.9212 C.2 1 noname -0.0586 36 C26 19.2744 -17.5409 -3.2870 C.3 1 noname 0.0004 37 C27 24.5122 -24.5156 11.1972 C.2 1 noname -0.0411 38 N5 18.2564 -16.8629 -2.4530 N.3 1 noname -0.3031 39 C28 17.7584 -15.6759 -3.1810 C.3 1 noname -0.0015 40 C29 17.1304 -17.7658 -2.1300 C.3 1 noname -0.0015 41 C30 16.7414 -14.8959 -2.3340 C.3 1 noname -0.0378 42 C31 16.1064 -17.0518 -1.2360 C.3 1 noname -0.0378 43 C32 15.5644 -15.8038 -1.9490 C.3 1 noname -0.0418 44 C33 14.5854 -15.0498 -1.0370 C.3 1 noname -0.0624 45 H1 22.4056 -17.4973 7.4729 H 1 noname 0.0671 46 H2 25.1305 -13.7734 5.9901 H 1 noname 0.0651 47 H3 24.9394 -14.2573 8.3470 H 1 noname 0.0640 48 H4 23.4905 -15.3773 10.0189 H 1 noname 0.1385 49 H5 26.3763 -16.2822 4.1252 H 1 noname 0.0666 50 H6 22.1135 -15.0332 2.3814 H 1 noname 0.0659 51 H7 27.2362 -17.8271 2.4623 H 1 noname 0.0840 52 H8 24.0234 -18.4871 8.4611 H 1 noname 0.1604 53 H9 24.0153 -18.1770 -0.7903 H 1 noname 0.0674 54 H10 24.3013 -20.6849 8.3992 H 1 noname 0.0860 55 H11 19.3405 -14.2481 -0.7013 H 1 noname 0.0535 56 H12 21.0684 -13.8861 -0.8503 H 1 noname 0.0535 57 H13 20.3764 -15.3011 -1.6772 H 1 noname 0.0535 58 H14 20.9293 -19.1919 -0.7172 H 1 noname 0.0572 59 H15 19.7914 -17.8309 -0.6082 H 1 noname 0.0572 60 H16 25.3132 -22.8467 8.4092 H 1 noname 0.0630 61 H17 20.7663 -19.0908 -3.2101 H 1 noname 0.0303 62 H18 19.2514 -19.5208 -2.4131 H 1 noname 0.0303 63 H19 23.4682 -23.6666 12.8141 H 1 noname 0.0653 64 H20 25.5181 -25.0235 9.4162 H 1 noname 0.0622 65 H21 20.0463 -16.8199 -3.5590 H 1 noname 0.0431 66 H22 18.8134 -17.9119 -4.2040 H 1 noname 0.0431 67 H23 24.6011 -25.4395 11.6222 H 1 noname 0.0623 68 H24 17.2864 -15.9799 -4.1169 H 1 noname 0.0430 69 H25 18.5923 -15.0109 -3.4089 H 1 noname 0.0430 70 H26 16.6414 -18.1047 -3.0449 H 1 noname 0.0430 71 H27 17.4923 -18.6337 -1.5810 H 1 noname 0.0430 72 H28 17.2294 -14.5299 -1.4309 H 1 noname 0.0282 73 H29 16.3724 -14.0459 -2.9089 H 1 noname 0.0282 74 H30 15.2834 -17.7337 -1.0160 H 1 noname 0.0282 75 H31 16.5894 -16.7618 -0.3020 H 1 noname 0.0282 76 H32 15.0384 -16.1108 -2.8539 H 1 noname 0.0301 77 H33 13.7554 -15.7048 -0.7700 H 1 noname 0.0233 78 H34 15.0964 -14.7278 -0.1290 H 1 noname 0.0233 79 H35 14.1974 -14.1769 -1.5609 H 1 noname 0.0233 @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 45 1 8 5 8 1 9 6 9 2 10 6 46 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 47 1 16 10 13 1 17 10 48 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 49 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 50 1 28 16 19 2 29 16 51 1 30 18 22 1 31 18 52 1 32 20 23 1 33 20 53 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 54 1 41 26 29 1 42 27 55 1 43 27 56 1 44 27 57 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 58 1 49 29 59 1 50 30 33 1 51 30 34 1 52 31 35 2 53 31 60 1 54 32 36 1 55 32 61 1 56 32 62 1 57 34 37 2 58 34 63 1 59 35 37 1 60 35 64 1 61 36 38 1 62 36 65 1 63 36 66 1 64 37 67 1 65 38 39 1 66 38 40 1 67 39 41 1 68 39 68 1 69 39 69 1 70 40 42 1 71 40 70 1 72 40 71 1 73 41 43 1 74 41 72 1 75 41 73 1 76 42 43 1 77 42 74 1 78 42 75 1 79 43 44 1 80 43 76 1 81 44 77 1 82 44 78 1 83 44 79 1 @SUBSTRUCTURE 1 noname 1