@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443184 44 48 1 SMALL USER_CHARGES @ATOM 1 S1 7.1652 -14.5460 2.1458 S.3 1 noname -0.1497 2 C1 6.5191 -12.9449 1.9389 C.2 1 noname 0.1124 3 C2 8.4161 -14.0679 1.0549 C.2 1 noname 0.0464 4 N1 7.2041 -12.1429 1.1069 N.2 1 noname -0.1910 5 N2 5.4120 -12.4809 2.5559 N.3 1 noname -0.0921 6 C3 8.2761 -12.7619 0.6009 C.2 1 noname 0.0353 7 C4 9.4921 -14.8629 0.6319 C.2 1 noname 0.0012 8 C5 4.6440 -13.1838 3.4160 C.2 1 noname 0.1408 9 C6 9.2090 -12.2209 -0.2909 C.2 1 noname -0.0046 10 C7 10.4710 -14.3598 -0.2719 C.2 1 noname -0.0255 11 O1 4.8759 -14.3728 3.7290 O.2 1 noname -0.2727 12 C8 3.4869 -12.5198 4.0150 C.3 1 noname 0.0406 13 C9 10.2890 -13.0178 -0.7159 C.2 1 noname -0.0295 14 C10 11.5890 -15.1668 -0.7129 C.2 1 noname -0.0207 15 C11 3.6459 -11.1707 4.7321 C.3 1 noname -0.0043 16 C12 3.3259 -12.4357 5.5350 C.3 1 noname -0.0339 17 C13 11.7690 -16.5067 -0.2749 C.2 1 noname -0.0132 18 C14 12.5730 -14.6677 -1.6068 C.2 1 noname -0.0132 19 C15 2.6598 -10.0947 4.5831 C.2 1 noname -0.0532 20 C16 12.8609 -17.2727 -0.7128 C.2 1 noname 0.0011 21 C17 13.6499 -15.4667 -2.0218 C.2 1 noname 0.0011 22 C18 2.1238 -9.4626 5.7221 C.2 1 noname -0.0561 23 C19 2.2568 -9.6766 3.3001 C.2 1 noname -0.0561 24 N3 13.7609 -16.7346 -1.5667 N.2 1 noname -0.2535 25 C20 1.1857 -8.4256 5.5792 C.2 1 noname -0.0603 26 C21 1.3177 -8.6396 3.1582 C.2 1 noname -0.0603 27 C22 0.7827 -8.0145 4.2972 C.2 1 noname -0.0615 28 H1 5.1510 -11.5658 2.3700 H 1 noname 0.1394 29 H2 9.5400 -15.8098 1.0010 H 1 noname 0.0644 30 H3 9.1090 -11.2628 -0.6259 H 1 noname 0.0646 31 H4 2.6079 -12.7357 3.4080 H 1 noname 0.0404 32 H5 10.9429 -12.5848 -1.3638 H 1 noname 0.0629 33 H6 4.6329 -10.7207 4.8571 H 1 noname 0.0360 34 H7 4.0799 -12.8667 6.1941 H 1 noname 0.0281 35 H8 2.3398 -12.5817 5.9781 H 1 noname 0.0281 36 H9 11.1169 -16.9517 0.3661 H 1 noname 0.0645 37 H10 12.5299 -13.7197 -1.9748 H 1 noname 0.0645 38 H11 12.9759 -18.2336 -0.3897 H 1 noname 0.0839 39 H12 14.3479 -15.0926 -2.6648 H 1 noname 0.0839 40 H13 2.4148 -9.7566 6.6552 H 1 noname 0.0625 41 H14 2.6438 -10.1256 2.4702 H 1 noname 0.0625 42 H15 0.7986 -7.9705 6.4062 H 1 noname 0.0622 43 H16 1.0257 -8.3405 2.2272 H 1 noname 0.0622 44 H17 0.1006 -7.2615 4.1932 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 28 1 10 6 9 1 11 7 10 2 12 7 29 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 30 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 31 1 22 13 32 1 23 14 17 2 24 14 18 1 25 15 19 1 26 15 16 1 27 15 33 1 28 16 34 1 29 16 35 1 30 17 20 1 31 17 36 1 32 18 21 2 33 18 37 1 34 19 22 2 35 19 23 1 36 20 24 2 37 20 38 1 38 21 24 1 39 21 39 1 40 22 25 1 41 22 40 1 42 23 26 2 43 23 41 1 44 25 27 2 45 25 42 1 46 26 27 1 47 26 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1