@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448083 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 8.3458 -19.6983 -1.1513 S 1 noname -0.0769 2 O1 9.7188 -19.8842 -0.3693 O.2 1 noname -0.1912 3 O2 7.2928 -18.5593 -0.8023 O.2 1 noname -0.1912 4 N1 8.7508 -19.4272 -2.7632 N.3 1 noname 0.0931 5 C1 7.4758 -21.1981 -1.1393 C.2 1 noname 0.0799 6 C2 9.4767 -18.3682 -3.1881 C.2 1 noname 0.0232 7 C3 6.3598 -21.3681 -1.9692 C.2 1 noname 0.1219 8 C4 7.8698 -22.2591 -0.3082 C.2 1 noname 0.0499 9 C5 9.8036 -18.2651 -4.5571 C.2 1 noname 0.0491 10 C6 9.9106 -17.3632 -2.2991 C.2 1 noname -0.0136 11 O3 5.9848 -20.3511 -2.7911 O.3 1 noname -0.2302 12 N2 5.6898 -22.5460 -1.9401 N.2 1 noname -0.2028 13 C7 7.1658 -23.4869 -0.2852 C.2 1 noname 0.0020 14 F1 9.4166 -19.1770 -5.4070 F 1 noname -0.1584 15 C8 10.5555 -17.1731 -5.0260 C.2 1 noname 0.0433 16 C9 10.6605 -16.2721 -2.7691 C.2 1 noname -0.0094 17 C10 4.8648 -20.5151 -3.6610 C.3 1 noname 0.0441 18 C11 6.0457 -23.5829 -1.1431 C.2 1 noname 0.0410 19 C12 7.5677 -24.5708 0.5568 C.2 1 noname -0.0207 20 C13 10.9845 -16.1751 -4.1330 C.2 1 noname 0.0226 21 C14 8.2166 -24.3388 1.7948 C.2 1 noname 0.0115 22 C15 7.3356 -25.9167 0.1808 C.2 1 noname -0.0151 23 F2 11.6794 -15.1631 -4.5689 F 1 noname -0.1664 24 C16 8.6235 -25.4047 2.6228 C.2 1 noname 0.0346 25 C17 7.7336 -26.9856 0.9998 C.2 1 noname 0.0007 26 C18 9.2835 -25.2296 3.8648 C.2 1 noname 0.0580 27 C19 8.3785 -26.7356 2.2209 C.2 1 noname 0.0434 28 O4 9.5394 -24.0716 4.2698 O.2 1 noname -0.2864 29 N3 9.6524 -26.3255 4.6159 N.3 1 noname 0.0473 30 N4 8.7545 -27.7475 2.9899 N.2 1 noname -0.2208 31 C20 9.3654 -27.5864 4.1429 C.2 1 noname -0.0823 32 C21 10.3254 -26.1625 5.8749 C.3 1 noname 0.0107 33 N5 9.6843 -28.6943 4.8279 N.3 1 noname -0.1234 34 C22 11.8192 -26.5015 5.7529 C.3 1 noname -0.0514 35 H1 8.4257 -20.0571 -3.4251 H 1 noname 0.1507 36 H2 8.6937 -22.1280 0.2797 H 1 noname 0.0648 37 H3 9.6816 -17.4171 -1.3071 H 1 noname 0.0641 38 H4 10.7905 -17.1031 -6.0179 H 1 noname 0.0684 39 H5 10.9685 -15.5511 -2.1161 H 1 noname 0.0653 40 H6 4.7247 -19.5991 -4.2339 H 1 noname 0.0535 41 H7 5.0417 -21.3420 -4.3510 H 1 noname 0.0535 42 H8 3.9618 -20.7120 -3.0810 H 1 noname 0.0535 43 H9 5.4807 -24.4319 -1.1710 H 1 noname 0.0846 44 H10 8.3896 -23.3818 2.1098 H 1 noname 0.0638 45 H11 6.8836 -26.1367 -0.7080 H 1 noname 0.0629 46 H12 7.5555 -27.9456 0.7019 H 1 noname 0.0645 47 H13 10.2503 -25.1355 6.2379 H 1 noname 0.0438 48 H14 9.8684 -26.8044 6.6299 H 1 noname 0.0438 49 H15 9.4643 -29.5653 4.4640 H 1 noname 0.1268 50 H16 10.1333 -28.6243 5.6840 H 1 noname 0.1268 51 H17 12.3062 -26.3364 6.7139 H 1 noname 0.0244 52 H18 11.9522 -27.5434 5.4610 H 1 noname 0.0244 53 H19 12.2802 -25.8564 5.0050 H 1 noname 0.0244 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 35 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 36 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 37 1 19 11 17 1 20 12 18 2 21 13 19 1 22 13 18 1 23 15 20 2 24 15 38 1 25 16 20 1 26 16 39 1 27 17 40 1 28 17 41 1 29 17 42 1 30 18 43 1 31 19 21 2 32 19 22 1 33 20 23 1 34 21 24 1 35 21 44 1 36 22 25 2 37 22 45 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 46 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 47 1 51 32 48 1 52 33 49 1 53 33 50 1 54 34 51 1 55 34 52 1 56 34 53 1 @SUBSTRUCTURE 1 noname 1