@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3662 52 55 1 SMALL USER_CHARGES @ATOM 1 Br1 1.8783 6.8092 7.1685 Br 1 noname -0.0507 2 C1 1.6792 7.0453 5.3325 C.2 1 noname -0.0249 3 C2 0.9752 6.0934 4.5696 C.2 1 noname -0.0323 4 C3 2.2331 8.1743 4.7016 C.2 1 noname -0.0569 5 C4 0.8111 6.2664 3.1816 C.2 1 noname -0.0232 6 C5 2.0881 8.3464 3.3147 C.2 1 noname -0.0547 7 N1 0.1471 5.3015 2.4947 N.3 1 noname 0.0083 8 C6 1.3851 7.3945 2.5577 C.2 1 noname -0.0551 9 C7 -0.7899 5.4916 1.5247 C.2 1 noname 0.0584 10 N2 -1.1739 6.7427 1.1588 N.2 1 noname -0.2177 11 C8 -1.3920 4.3846 0.8898 C.2 1 noname 0.0037 12 C9 -2.1050 6.9747 0.2059 C.2 1 noname 0.0594 13 C10 -2.3630 4.6477 -0.1061 C.2 1 noname 0.0254 14 C11 -1.0870 3.0407 1.1799 C.2 1 noname 0.0261 15 N3 -2.6891 5.9248 -0.4160 N.2 1 noname -0.2357 16 C12 -2.9960 3.5918 -0.7800 C.2 1 noname 0.0102 17 N4 -1.7191 2.0478 0.5089 N.2 1 noname -0.2559 18 C13 -2.6521 2.2708 -0.4520 C.2 1 noname 0.0391 19 N5 -3.2511 1.2459 -1.0919 N.3 1 noname -0.1070 20 C14 -2.9522 -0.1119 -0.8108 C.3 1 noname 0.0031 21 C15 -3.8052 -1.0249 -1.7028 C.3 1 noname -0.0213 22 C16 -3.5023 -2.5038 -1.3977 C.3 1 noname 0.0349 23 N6 -4.1813 -3.4528 -2.3117 N.4 1 noname -0.1886 24 O1 -3.7994 -3.1737 -3.5836 O.3 1 noname -0.2835 25 C17 -3.7424 -4.8287 -1.9836 C.3 1 noname 0.0571 26 C18 -5.6564 -3.3527 -2.2136 C.3 1 noname 0.0571 27 C19 -4.4484 -5.8687 -2.8676 C.3 1 noname 0.0655 28 C20 -6.3494 -4.4137 -3.0836 C.3 1 noname 0.0655 29 O2 -5.8585 -5.7076 -2.7465 O.3 1 noname -0.3775 30 H1 0.5751 5.2704 5.0237 H 1 noname 0.0651 31 H2 2.7461 8.8724 5.2427 H 1 noname 0.0634 32 H3 2.4960 9.1624 2.8567 H 1 noname 0.0623 33 H4 0.3310 4.3856 2.7537 H 1 noname 0.1357 34 H5 1.2980 7.5245 1.5488 H 1 noname 0.0639 35 H6 -2.3651 7.9297 -0.0410 H 1 noname 0.1062 36 H7 -0.3941 2.8008 1.8899 H 1 noname 0.0848 37 H8 -3.6961 3.7828 -1.4990 H 1 noname 0.0679 38 H9 -3.9122 1.4440 -1.7739 H 1 noname 0.1296 39 H10 -3.1712 -0.3279 0.2371 H 1 noname 0.0433 40 H11 -1.8953 -0.3049 -1.0048 H 1 noname 0.0433 41 H12 -4.8583 -0.8178 -1.5127 H 1 noname 0.0298 42 H13 -3.5793 -0.8158 -2.7497 H 1 noname 0.0298 43 H14 -2.4233 -2.6498 -1.4796 H 1 noname 0.0505 44 H15 -3.7994 -2.7138 -0.3686 H 1 noname 0.0505 45 H16 -2.6654 -4.9196 -2.1306 H 1 noname 0.0529 46 H17 -3.9734 -5.0496 -0.9406 H 1 noname 0.0529 47 H18 -5.9894 -2.3706 -2.5496 H 1 noname 0.0529 48 H19 -5.9654 -3.4936 -1.1766 H 1 noname 0.0529 49 H20 -4.1495 -5.7316 -3.9075 H 1 noname 0.0585 50 H21 -4.1695 -6.8716 -2.5435 H 1 noname 0.0585 51 H22 -7.4255 -4.3786 -2.9115 H 1 noname 0.0585 52 H23 -6.1504 -4.2086 -4.1365 H 1 noname 0.0585 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 2 7 4 31 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 32 1 12 7 9 1 13 7 33 1 14 8 34 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 35 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 36 1 26 16 18 1 27 16 37 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 38 1 32 20 21 1 33 20 39 1 34 20 40 1 35 21 22 1 36 21 41 1 37 21 42 1 38 22 23 1 39 22 43 1 40 22 44 1 41 23 24 1 42 23 25 1 43 23 26 1 44 25 27 1 45 25 45 1 46 25 46 1 47 26 28 1 48 26 47 1 49 26 48 1 50 27 29 1 51 27 49 1 52 27 50 1 53 28 29 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1