@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443129 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.7377 -6.6146 -4.6096 O.2 1 noname -0.2593 2 C1 2.9287 -6.9616 -4.7865 C.2 1 noname 0.1185 3 N1 3.5727 -7.7846 -3.9264 N.3 1 noname -0.1265 4 C2 3.6076 -6.4825 -5.9055 C.2 1 noname 0.0167 5 C3 3.0086 -8.3036 -2.8123 C.2 1 noname -0.0129 6 N2 4.8806 -6.7565 -6.2505 N.2 1 noname -0.1876 7 N3 3.0556 -5.6564 -6.8035 N.3 1 noname 0.0350 8 C4 2.6435 -7.5045 -1.7012 C.2 1 noname -0.0168 9 C5 2.7805 -9.6906 -2.7863 C.2 1 noname -0.0314 10 C6 5.1176 -6.0814 -7.3875 C.2 1 noname 0.0621 11 C7 3.9686 -5.3844 -7.7375 C.2 1 noname 0.0075 12 C8 2.8625 -6.1374 -1.6661 C.2 1 noname -0.0421 13 C9 2.0314 -8.1185 -0.5901 C.2 1 noname -0.0400 14 C10 2.1615 -10.2856 -1.6772 C.2 1 noname -0.0517 15 C11 3.8025 -4.6093 -8.7575 C.1 1 noname 0.0796 16 C12 1.8194 -5.2983 -1.7801 C.2 1 noname -0.0648 17 C13 4.2155 -5.6623 -1.4371 C.3 1 noname -0.0275 18 C14 1.7794 -9.5015 -0.5720 C.2 1 noname -0.0515 19 N4 3.6535 -3.9202 -9.6645 N.1 1 noname -0.1742 20 C15 1.9234 -3.8612 -1.6820 C.3 1 noname -0.0344 21 C16 4.3935 -4.1562 -1.6990 C.3 1 noname -0.0489 22 C17 1.1003 -10.1025 0.5860 C.3 1 noname -0.0196 23 C18 3.2394 -3.3911 -1.0470 C.3 1 noname -0.0495 24 C19 -0.3587 -9.6074 0.7010 C.3 1 noname 0.0250 25 C20 -1.0318 -10.2494 1.8321 C.2 1 noname 0.0326 26 O2 -2.0349 -10.9724 1.6562 O.2 1 noname -0.2984 27 N5 -0.5538 -10.0803 3.0702 N.3 1 noname -0.0909 28 H1 4.4807 -8.0476 -4.1494 H 1 noname 0.1375 29 H2 2.1475 -5.3163 -6.7665 H 1 noname 0.1552 30 H3 3.0475 -10.2666 -3.5833 H 1 noname 0.0639 31 H4 6.0006 -6.0774 -7.8984 H 1 noname 0.0868 32 H5 1.7474 -7.5494 0.2069 H 1 noname 0.0632 33 H6 1.9674 -11.2876 -1.6871 H 1 noname 0.0626 34 H7 0.9143 -5.6732 -1.9471 H 1 noname 0.0578 35 H8 4.4734 -5.8693 -0.3980 H 1 noname 0.0316 36 H9 4.9145 -6.1983 -2.0821 H 1 noname 0.0316 37 H10 1.0993 -3.4911 -1.0739 H 1 noname 0.0310 38 H11 1.8333 -3.4311 -2.6800 H 1 noname 0.0310 39 H12 5.3425 -3.8201 -1.2790 H 1 noname 0.0270 40 H13 4.3934 -3.9621 -2.7731 H 1 noname 0.0270 41 H14 1.0923 -11.1925 0.4980 H 1 noname 0.0321 42 H15 1.6563 -9.8404 1.4890 H 1 noname 0.0321 43 H16 3.3644 -2.3180 -1.2049 H 1 noname 0.0270 44 H17 3.2253 -3.5920 0.0250 H 1 noname 0.0270 45 H18 -0.3817 -8.5263 0.8490 H 1 noname 0.0364 46 H19 -0.8968 -9.8474 -0.2179 H 1 noname 0.0364 47 H20 -0.9869 -10.5203 3.8183 H 1 noname 0.1271 48 H21 0.2301 -9.5283 3.2132 H 1 noname 0.1271 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 29 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 30 1 17 10 11 2 18 10 31 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 32 1 24 14 18 1 25 14 33 1 26 15 19 3 27 16 20 1 28 16 34 1 29 17 21 1 30 17 35 1 31 17 36 1 32 18 22 1 33 20 23 1 34 20 37 1 35 20 38 1 36 21 23 1 37 21 39 1 38 21 40 1 39 22 24 1 40 22 41 1 41 22 42 1 42 23 43 1 43 23 44 1 44 24 25 1 45 24 45 1 46 24 46 1 47 25 26 2 48 25 27 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1