@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443946 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 11.7368 -5.2044 2.2529 O.3 1 noname -0.3618 2 C1 12.5908 -4.2484 2.7019 C.2 1 noname 0.0593 3 C2 10.8578 -4.5553 1.4489 C.2 1 noname 0.0982 4 C3 13.6938 -4.3463 3.5599 C.2 1 noname 0.0951 5 C4 12.2618 -2.9973 2.1889 C.2 1 noname 0.1151 6 C5 11.1508 -3.1933 1.3859 C.2 1 noname 0.1034 7 C6 9.7668 -5.0583 0.7259 C.2 1 noname 0.0220 8 N1 14.3757 -3.2013 3.8440 N.2 1 noname -0.2068 9 N2 14.0207 -5.5593 4.0730 N.3 1 noname 0.0164 10 N3 12.9667 -1.8843 2.4940 N.2 1 noname -0.2097 11 N4 10.4077 -2.3383 0.6420 N.2 1 noname -0.2134 12 C7 8.9977 -4.1642 -0.0449 C.2 1 noname -0.0070 13 C8 14.0327 -1.9893 3.3290 C.2 1 noname 0.0652 14 C9 15.0517 -5.8282 4.9150 C.2 1 noname -0.0328 15 C10 9.3417 -2.7962 -0.0708 C.2 1 noname 0.0088 16 C11 16.3436 -5.2862 4.7471 C.2 1 noname -0.0177 17 C12 14.8236 -6.7352 5.9660 C.2 1 noname -0.0575 18 C13 17.3865 -5.6262 5.6271 C.2 1 noname 0.0245 19 C14 15.8566 -7.0672 6.8571 C.2 1 noname -0.0227 20 O2 18.6125 -5.0821 5.3961 O.3 1 noname -0.2666 21 C15 17.1355 -6.5041 6.7051 C.2 1 noname 0.0027 22 C16 19.7094 -5.9461 5.0872 C.3 1 noname 0.0424 23 O3 18.0934 -6.8461 7.6102 O.3 1 noname -0.2712 24 C17 18.6924 -5.8261 8.4132 C.3 1 noname 0.0424 25 H1 9.5348 -6.0512 0.7580 H 1 noname 0.0651 26 H2 13.4347 -6.2992 3.8490 H 1 noname 0.1358 27 H3 8.1987 -4.5032 -0.5809 H 1 noname 0.0639 28 H4 14.5756 -1.1603 3.5710 H 1 noname 0.1062 29 H5 8.7887 -2.1442 -0.6278 H 1 noname 0.0839 30 H6 16.5346 -4.6522 3.9711 H 1 noname 0.0667 31 H7 13.8996 -7.1512 6.0921 H 1 noname 0.0640 32 H8 15.6766 -7.7161 7.6241 H 1 noname 0.0651 33 H9 20.5924 -5.3371 4.8982 H 1 noname 0.0535 34 H10 19.9214 -6.6210 5.9172 H 1 noname 0.0535 35 H11 19.4874 -6.5310 4.1932 H 1 noname 0.0535 36 H12 19.3984 -6.2900 9.1013 H 1 noname 0.0535 37 H13 19.2293 -5.1050 7.7953 H 1 noname 0.0535 38 H14 17.9264 -5.3061 8.9923 H 1 noname 0.0535 @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 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 25 1 14 8 13 2 15 9 14 1 16 9 26 1 17 10 13 1 18 11 15 2 19 12 15 1 20 12 27 1 21 13 28 1 22 14 16 2 23 14 17 1 24 15 29 1 25 16 18 1 26 16 30 1 27 17 19 2 28 17 31 1 29 18 20 1 30 18 21 2 31 19 21 1 32 19 32 1 33 20 22 1 34 21 23 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 24 1 39 24 36 1 40 24 37 1 41 24 38 1 @SUBSTRUCTURE 1 noname 1