@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3528 30 32 1 SMALL USER_CHARGES @ATOM 1 I1 2.8102 4.5694 6.5070 I 1 noname -0.0442 2 C1 2.5701 4.8965 4.4959 C.2 1 noname -0.0270 3 C2 1.6540 4.1225 3.7619 C.2 1 noname -0.0338 4 C3 3.3181 5.8976 3.8519 C.2 1 noname -0.0585 5 C4 1.4869 4.3336 2.3759 C.2 1 noname -0.0237 6 C5 3.1440 6.1266 2.4769 C.2 1 noname -0.0552 7 N1 0.5978 3.6386 1.6189 N.3 1 noname 0.0063 8 C6 2.2289 5.3507 1.7449 C.2 1 noname -0.0554 9 C7 0.3557 2.2976 1.6650 C.2 1 noname 0.0519 10 N2 1.0467 1.4946 2.5161 N.2 1 noname -0.2105 11 C8 -0.6103 1.7186 0.8130 C.2 1 noname 0.0199 12 C9 0.8446 0.1596 2.5902 C.2 1 noname 0.0552 13 C10 -0.8044 0.3186 0.9091 C.2 1 noname 0.0568 14 C11 -1.3804 2.4537 -0.1119 C.2 1 noname 0.0038 15 N3 -0.0784 -0.4133 1.7862 N.2 1 noname -0.2204 16 C12 -1.7525 -0.3213 0.0931 C.2 1 noname 0.0653 17 C13 -2.3256 1.8037 -0.9229 C.2 1 noname 0.0260 18 C14 -2.5287 0.4077 -0.8348 C.2 1 noname 0.0534 19 N4 -3.4518 -0.2192 -1.6269 N.2 1 noname -0.0120 20 O1 -4.0909 0.3789 -2.4539 O.2 1 noname -0.1444 21 O2 -3.6719 -1.4012 -1.5368 O.3 1 noname -0.1444 22 H1 1.1038 3.4085 4.2410 H 1 noname 0.0650 23 H2 3.9830 6.4617 4.3820 H 1 noname 0.0633 24 H3 3.6810 6.8578 2.0099 H 1 noname 0.0623 25 H4 0.1157 4.1457 0.9489 H 1 noname 0.1357 26 H5 2.1068 5.5278 0.7469 H 1 noname 0.0639 27 H6 1.3826 -0.4083 3.2453 H 1 noname 0.1062 28 H7 -1.2624 3.4639 -0.2028 H 1 noname 0.0631 29 H8 -1.8806 -1.3313 0.1761 H 1 noname 0.0670 30 H9 -2.8727 2.3558 -1.5849 H 1 noname 0.0647 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 23 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 24 1 12 7 9 1 13 7 25 1 14 8 26 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 2 20 12 15 2 21 12 27 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 28 1 26 16 18 1 27 16 29 1 28 17 18 2 29 17 30 1 30 18 19 1 31 19 20 2 32 19 21 1 @SUBSTRUCTURE 1 noname 1