@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3522 30 32 1 SMALL USER_CHARGES @ATOM 1 I1 2.8443 4.6248 6.4967 I 1 noname -0.0442 2 C1 2.6122 4.9379 4.4828 C.2 1 noname -0.0270 3 C2 1.6811 4.1769 3.7548 C.2 1 noname -0.0339 4 C3 3.3822 5.9160 3.8298 C.2 1 noname -0.0585 5 C4 1.5220 4.3760 2.3669 C.2 1 noname -0.0237 6 C5 3.2171 6.1331 2.4518 C.2 1 noname -0.0552 7 N1 0.6240 3.6851 1.6169 N.3 1 noname 0.0056 8 C6 2.2870 5.3701 1.7259 C.2 1 noname -0.0554 9 C7 0.3899 2.3431 1.6590 C.2 1 noname 0.0395 10 N2 1.0869 1.5412 2.5041 N.2 1 noname -0.2557 11 C8 -0.5741 1.7632 0.8050 C.2 1 noname -0.0313 12 C9 0.8948 0.2042 2.5721 C.2 1 noname 0.0446 13 C10 -0.7571 0.3602 0.8941 C.2 1 noname 0.0517 14 C11 -1.3501 2.5013 -0.1148 C.2 1 noname -0.0186 15 N3 -0.0252 -0.3716 1.7672 N.2 1 noname -0.2652 16 C12 -1.7002 -0.2846 0.0742 C.2 1 noname -0.0055 17 C13 -2.2912 1.8503 -0.9317 C.2 1 noname -0.0471 18 C14 -2.4673 0.4594 -0.8387 C.2 1 noname -0.0062 19 N4 -3.3663 -0.1585 -1.6206 N.3 1 noname -0.1519 20 H1 1.1161 3.4780 4.2389 H 1 noname 0.0650 21 H2 4.0581 6.4711 4.3539 H 1 noname 0.0633 22 H3 3.7721 6.8461 1.9779 H 1 noname 0.0623 23 H4 0.1339 4.1941 0.9540 H 1 noname 0.1357 24 H5 2.1729 5.5362 0.7250 H 1 noname 0.0639 25 H6 1.4377 -0.3626 3.2232 H 1 noname 0.1062 26 H7 -1.2392 3.5124 -0.1977 H 1 noname 0.0631 27 H8 -1.8253 -1.2956 0.1432 H 1 noname 0.0662 28 H9 -2.8463 2.3944 -1.5937 H 1 noname 0.0639 29 H10 -3.8964 0.3535 -2.2506 H 1 noname 0.1242 30 H11 -3.4874 -1.1194 -1.5566 H 1 noname 0.1242 @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 17 28 1 30 18 19 1 31 19 29 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1