@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447081 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 4.5726 -3.0761 -1.0539 O.2 1 noname -0.2904 2 C1 4.8205 -3.1930 0.1660 C.2 1 noname 0.0583 3 N1 4.9074 -4.4279 0.7190 N.3 1 noname 0.0400 4 C2 5.0144 -2.0530 0.9670 C.2 1 noname 0.0684 5 C3 5.1794 -4.5758 2.0430 C.2 1 noname -0.0081 6 C4 5.2933 -2.2429 2.3320 C.2 1 noname -0.0239 7 N2 5.3553 -3.4998 2.7830 N.2 1 noname -0.2268 8 C5 5.2814 -5.9097 2.6430 C.3 1 noname 0.0751 9 N3 5.5103 -1.2159 3.2250 N.3 1 noname -0.1067 10 C6 6.3853 -6.6816 2.0501 C.2 1 noname 0.1367 11 C7 5.8122 -1.4709 4.6060 C.3 1 noname 0.0281 12 C8 5.4592 0.1819 2.9011 C.3 1 noname 0.0281 13 O2 6.0512 -7.6275 1.3022 O.2 1 noname -0.2721 14 N4 7.7022 -6.4006 2.3152 N.3 1 noname -0.1288 15 C9 4.7522 -0.7948 5.4890 C.3 1 noname 0.0599 16 C10 4.4042 0.8699 3.7821 C.3 1 noname 0.0599 17 C11 8.7991 -7.0325 1.8202 C.2 1 noname -0.0105 18 C12 8.0961 -5.3606 3.2121 C.3 1 noname 0.0150 19 O3 4.6701 0.5891 5.1550 O.3 1 noname -0.3786 20 C13 9.9640 -6.5075 2.3863 C.2 1 noname -0.0109 21 C14 8.8931 -8.0544 0.8543 C.2 1 noname -0.0298 22 C15 9.6280 -5.4366 3.3212 C.3 1 noname -0.0119 23 C16 11.2518 -6.9664 2.0174 C.2 1 noname -0.0263 24 C17 10.1570 -8.5293 0.4694 C.2 1 noname -0.0482 25 C18 12.4437 -6.4274 2.5694 C.2 1 noname -0.0065 26 C19 11.3228 -7.9883 1.0424 C.2 1 noname -0.0430 27 C20 13.5026 -6.0044 1.7364 C.2 1 noname 0.0090 28 C21 12.6317 -6.3114 3.9633 C.2 1 noname -0.0293 29 N5 14.6395 -5.4964 2.2735 N.2 1 noname -0.2507 30 C22 13.8196 -5.7813 4.4913 C.2 1 noname -0.0232 31 C23 14.8285 -5.3713 3.6094 C.2 1 noname -0.0041 32 H1 4.7774 -5.2118 0.1631 H 1 noname 0.1386 33 H2 4.9524 -1.1300 0.5461 H 1 noname 0.0708 34 H3 5.4313 -5.8317 3.7200 H 1 noname 0.0438 35 H4 4.3384 -6.4306 2.4691 H 1 noname 0.0438 36 H5 5.8422 -2.5318 4.8580 H 1 noname 0.0459 37 H6 6.7871 -1.0418 4.8400 H 1 noname 0.0459 38 H7 6.4321 0.6270 3.1111 H 1 noname 0.0459 39 H8 5.2142 0.3890 1.8621 H 1 noname 0.0459 40 H9 5.0291 -0.8988 6.5379 H 1 noname 0.0580 41 H10 3.7842 -1.2708 5.3250 H 1 noname 0.0580 42 H11 3.4122 0.5000 3.5181 H 1 noname 0.0580 43 H12 4.4402 1.9469 3.6201 H 1 noname 0.0580 44 H13 7.6531 -5.5096 4.1981 H 1 noname 0.0443 45 H14 7.8111 -4.3836 2.8212 H 1 noname 0.0443 46 H15 8.0600 -8.4493 0.4214 H 1 noname 0.0639 47 H16 10.0859 -4.4936 3.0152 H 1 noname 0.0330 48 H17 9.9189 -5.6925 4.3392 H 1 noname 0.0330 49 H18 10.2309 -9.2673 -0.2314 H 1 noname 0.0623 50 H19 12.2287 -8.3542 0.7435 H 1 noname 0.0629 51 H20 13.4216 -6.0683 0.7205 H 1 noname 0.0845 52 H21 11.9087 -6.6283 4.6093 H 1 noname 0.0630 53 H22 13.9495 -5.7013 5.5003 H 1 noname 0.0638 54 H23 15.7014 -4.9843 3.9695 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 34 1 14 8 35 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 36 1 21 11 37 1 22 12 16 1 23 12 38 1 24 12 39 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 40 1 29 15 41 1 30 16 19 1 31 16 42 1 32 16 43 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 44 1 37 18 45 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 46 1 42 22 47 1 43 22 48 1 44 23 25 1 45 23 26 2 46 24 26 1 47 24 49 1 48 25 27 2 49 25 28 1 50 26 50 1 51 27 29 1 52 27 51 1 53 28 30 2 54 28 52 1 55 29 31 2 56 30 31 1 57 30 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1