@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3325 29 31 1 SMALL USER_CHARGES @ATOM 1 I1 7.0940 4.4297 -1.5931 I 1 noname -0.0442 2 C1 5.6780 4.6287 -0.1221 C.2 1 noname -0.0270 3 C2 4.4891 3.8818 -0.1861 C.2 1 noname -0.0338 4 C3 5.8930 5.5147 0.9468 C.2 1 noname -0.0585 5 C4 3.5111 4.0039 0.8248 C.2 1 noname -0.0237 6 C5 4.9170 5.6568 1.9478 C.2 1 noname -0.0552 7 N1 2.3341 3.3259 0.7998 N.3 1 noname 0.0083 8 C6 3.7290 4.9079 1.8818 C.2 1 noname -0.0553 9 C7 2.1640 2.0050 0.5149 C.2 1 noname 0.0583 10 N2 3.2259 1.2091 0.2270 N.2 1 noname -0.2177 11 C8 0.8731 1.4351 0.5300 C.2 1 noname 0.0028 12 C9 3.0999 -0.1087 -0.0519 C.2 1 noname 0.0594 13 C10 0.7630 0.0552 0.2360 C.2 1 noname 0.0249 14 C11 -0.3068 2.1491 0.8170 C.2 1 noname 0.0256 15 N3 1.8709 -0.6707 -0.0448 N.2 1 noname -0.2357 16 C12 -0.4929 -0.5746 0.2340 C.2 1 noname 0.0085 17 N4 -1.5028 1.5092 0.8060 N.2 1 noname -0.2577 18 C13 -1.6319 0.1903 0.5281 C.2 1 noname 0.0377 19 N5 -2.8489 -0.3676 0.5391 N.3 1 noname -0.1172 20 H1 4.3340 3.2499 -0.9730 H 1 noname 0.0650 21 H2 6.7539 6.0588 0.9968 H 1 noname 0.0633 22 H3 5.0699 6.3038 2.7208 H 1 noname 0.0623 23 H4 1.5441 3.8260 1.0549 H 1 noname 0.1357 24 H5 3.0240 5.0209 2.6118 H 1 noname 0.0639 25 H6 3.9238 -0.6716 -0.2648 H 1 noname 0.1062 26 H7 -0.2769 3.1461 1.0340 H 1 noname 0.0848 27 H8 -0.5739 -1.5695 0.0221 H 1 noname 0.0679 28 H9 -2.9559 -1.3105 0.3432 H 1 noname 0.1257 29 H10 -3.6249 0.1764 0.7452 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 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 25 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 26 1 26 16 18 1 27 16 27 1 28 17 18 2 29 18 19 1 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1