@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448082 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 6.3441 -21.5562 -3.8389 S 1 noname -0.0769 2 O1 5.1710 -22.6302 -3.8328 O.2 1 noname -0.1912 3 O2 7.3940 -21.4302 -5.0269 O.2 1 noname -0.1912 4 N1 5.6070 -20.0441 -3.7548 N.3 1 noname 0.0931 5 C1 7.2870 -21.7452 -2.3958 C.2 1 noname 0.0799 6 C2 4.8169 -19.5341 -4.7278 C.2 1 noname 0.0232 7 C3 8.1230 -20.7081 -1.9597 C.2 1 noname 0.1219 8 C4 7.2430 -22.9362 -1.6507 C.2 1 noname 0.0499 9 C5 4.2869 -18.2350 -4.5708 C.2 1 noname 0.0491 10 C6 4.5149 -20.2641 -5.8958 C.2 1 noname -0.0136 11 O3 8.1700 -19.5491 -2.6717 O.3 1 noname -0.2302 12 N2 8.8630 -20.8841 -0.8376 N.2 1 noname -0.2028 13 C7 8.0189 -23.1122 -0.4806 C.2 1 noname 0.0020 14 F1 4.5498 -17.5309 -3.5027 F 1 noname -0.1584 15 C8 3.4658 -17.6790 -5.5677 C.2 1 noname 0.0433 16 C9 3.6928 -19.7070 -6.8918 C.2 1 noname -0.0094 17 C10 8.9820 -18.4650 -2.2166 C.3 1 noname 0.0441 18 C11 8.8379 -22.0231 -0.1035 C.2 1 noname 0.0410 19 C12 7.9849 -24.3251 0.2763 C.2 1 noname -0.0207 20 C13 3.1677 -18.4139 -6.7287 C.2 1 noname 0.0226 21 C14 8.2109 -24.3271 1.6754 C.2 1 noname 0.0115 22 C15 7.7308 -25.5721 -0.3476 C.2 1 noname -0.0150 23 F2 2.4057 -17.8979 -7.6507 F 1 noname -0.1664 24 C16 8.1908 -25.5231 2.4245 C.2 1 noname 0.0346 25 C17 7.7008 -26.7671 0.3894 C.2 1 noname 0.0007 26 C18 8.4208 -25.5850 3.8216 C.2 1 noname 0.0588 27 C19 7.9308 -26.7471 1.7735 C.2 1 noname 0.0435 28 O4 8.6597 -24.5210 4.4376 O.2 1 noname -0.2861 29 N3 8.3877 -26.7960 4.4916 N.3 1 noname 0.0488 30 N4 7.9057 -27.8761 2.4636 N.2 1 noname -0.2206 31 C20 8.1177 -27.9380 3.7606 C.2 1 noname -0.0814 32 C21 8.6367 -26.8730 5.9147 C.3 1 noname 0.0292 33 N5 8.0547 -29.1660 4.2987 N.3 1 noname -0.1233 34 C22 10.0607 -26.4120 6.2907 C.3 1 noname -0.0128 35 C23 7.6016 -26.0899 6.7488 C.3 1 noname -0.0128 36 C24 10.2726 -26.5799 7.8028 C.3 1 noname 0.0482 37 C25 7.9056 -26.2679 8.2439 C.3 1 noname 0.0482 38 O5 9.2525 -25.8799 8.5139 O.3 1 noname -0.3811 39 H1 5.7970 -19.4901 -2.9818 H 1 noname 0.1507 40 H2 6.6219 -23.6802 -1.9727 H 1 noname 0.0648 41 H3 4.8898 -21.2030 -6.0298 H 1 noname 0.0641 42 H4 3.0857 -16.7379 -5.4497 H 1 noname 0.0684 43 H5 3.4817 -20.2460 -7.7328 H 1 noname 0.0653 44 H6 8.6499 -18.1329 -1.2316 H 1 noname 0.0535 45 H7 10.0279 -18.7729 -2.1646 H 1 noname 0.0535 46 H8 8.8899 -17.6369 -2.9186 H 1 noname 0.0535 47 H9 9.4369 -22.0800 0.7204 H 1 noname 0.0846 48 H10 8.3848 -23.4470 2.1655 H 1 noname 0.0638 49 H11 7.5748 -25.6251 -1.3545 H 1 noname 0.0629 50 H12 7.5167 -27.6511 -0.0865 H 1 noname 0.0645 51 H13 8.5647 -27.9050 6.2578 H 1 noname 0.0479 52 H14 7.8626 -29.9260 3.7287 H 1 noname 0.1268 53 H15 8.1986 -29.2990 5.2468 H 1 noname 0.1268 54 H16 10.2047 -25.3619 6.0378 H 1 noname 0.0306 55 H17 10.7947 -27.0129 5.7538 H 1 noname 0.0306 56 H18 7.6416 -25.0268 6.5148 H 1 noname 0.0306 57 H19 6.5995 -26.4649 6.5358 H 1 noname 0.0306 58 H20 10.2416 -27.6389 8.0639 H 1 noname 0.0566 59 H21 11.2466 -26.1749 8.0789 H 1 noname 0.0566 60 H22 7.7595 -27.3108 8.5280 H 1 noname 0.0566 61 H23 7.2275 -25.6438 8.8280 H 1 noname 0.0566 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 39 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 40 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 41 1 19 11 17 1 20 12 18 2 21 13 19 1 22 13 18 1 23 15 20 2 24 15 42 1 25 16 20 1 26 16 43 1 27 17 44 1 28 17 45 1 29 17 46 1 30 18 47 1 31 19 21 2 32 19 22 1 33 20 23 1 34 21 24 1 35 21 48 1 36 22 25 2 37 22 49 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 50 1 42 26 28 2 43 26 29 1 44 27 30 1 45 29 31 1 46 29 32 1 47 30 31 2 48 31 33 1 49 32 34 1 50 32 35 1 51 32 51 1 52 33 52 1 53 33 53 1 54 34 36 1 55 34 54 1 56 34 55 1 57 35 37 1 58 35 56 1 59 35 57 1 60 36 38 1 61 36 58 1 62 36 59 1 63 37 38 1 64 37 60 1 65 37 61 1 @SUBSTRUCTURE 1 noname 1