@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3759 56 59 1 SMALL USER_CHARGES @ATOM 1 Br1 2.2304 0.7133 -6.2538 Br 1 noname -0.0507 2 C1 1.6534 0.0474 -4.6137 C.2 1 noname -0.0249 3 C2 1.0943 0.9134 -3.6547 C.2 1 noname -0.0323 4 C3 1.7693 -1.3265 -4.3297 C.2 1 noname -0.0569 5 C4 0.6603 0.4205 -2.4086 C.2 1 noname -0.0232 6 C5 1.3243 -1.8284 -3.0967 C.2 1 noname -0.0547 7 N1 0.1032 1.3075 -1.5426 N.3 1 noname 0.0077 8 C6 0.7662 -0.9614 -2.1426 C.2 1 noname -0.0551 9 C7 0.2811 1.3546 -0.1965 C.2 1 noname 0.0457 10 N2 1.0821 0.4756 0.4674 N.2 1 noname -0.2651 11 C8 -0.3538 2.3456 0.5704 C.2 1 noname -0.0228 12 C9 1.2770 0.5167 1.8115 C.2 1 noname 0.0504 13 C10 -0.1388 2.3786 1.9465 C.2 1 noname 0.0944 14 C11 -1.2209 3.3947 0.2825 C.2 1 noname -0.0098 15 N3 0.6640 1.4737 2.5525 N.2 1 noname -0.2540 16 N4 -0.8219 3.4057 2.4955 N.3 1 noname 0.0042 17 C12 -1.4949 4.0257 1.5005 C.2 1 noname -0.0803 18 C13 -1.7969 3.8447 -0.9173 C.2 1 noname 0.0051 19 C14 -0.8189 3.7507 3.8806 C.3 1 noname -0.0373 20 C15 -2.3689 5.1247 1.5476 C.2 1 noname -0.0293 21 C16 -2.6709 4.9498 -0.8843 C.2 1 noname 0.0119 22 C17 -0.1280 5.1038 4.1446 C.3 1 noname 0.0144 23 C18 -2.9519 5.5838 0.3506 C.2 1 noname -0.0109 24 O1 -3.2069 5.3428 -2.0773 O.3 1 noname -0.2764 25 N5 1.1649 5.2418 3.4317 N.3 1 noname -0.3022 26 C19 -4.1440 6.4168 -2.1852 C.3 1 noname 0.0423 27 C20 1.5388 6.6758 3.4277 C.3 1 noname -0.0046 28 C21 2.2138 4.3879 4.0437 C.3 1 noname -0.0046 29 C22 2.7888 6.9799 2.5928 C.3 1 noname -0.0524 30 C23 3.1357 3.7899 2.9718 C.3 1 noname -0.0524 31 H1 1.0043 1.9105 -3.8586 H 1 noname 0.0651 32 H2 2.1723 -1.9654 -5.0166 H 1 noname 0.0634 33 H3 1.4002 -2.8264 -2.8946 H 1 noname 0.0623 34 H4 -0.4377 2.0066 -1.9345 H 1 noname 0.1357 35 H5 0.4322 -1.3413 -1.2565 H 1 noname 0.0639 36 H6 1.8860 -0.1662 2.2615 H 1 noname 0.1062 37 H7 -1.5989 3.3807 -1.8033 H 1 noname 0.0657 38 H8 -1.8479 3.8058 4.2396 H 1 noname 0.0486 39 H9 -0.3099 2.9807 4.4616 H 1 noname 0.0486 40 H10 -2.5850 5.5818 2.4336 H 1 noname 0.0643 41 H11 -0.8090 5.8888 3.8147 H 1 noname 0.0447 42 H12 0.0249 5.2228 5.2186 H 1 noname 0.0447 43 H13 -3.5870 6.3818 0.3827 H 1 noname 0.0650 44 H14 -4.4320 6.5289 -3.2312 H 1 noname 0.0535 45 H15 -5.0370 6.2009 -1.5962 H 1 noname 0.0535 46 H16 -3.6940 7.3499 -1.8422 H 1 noname 0.0535 47 H17 0.7188 7.2509 2.9958 H 1 noname 0.0427 48 H18 1.7028 7.0239 4.4497 H 1 noname 0.0427 49 H19 2.8078 4.9549 4.7618 H 1 noname 0.0427 50 H20 1.7618 3.5489 4.5728 H 1 noname 0.0427 51 H21 2.8677 8.0569 2.4438 H 1 noname 0.0243 52 H22 3.6787 6.6339 3.1168 H 1 noname 0.0243 53 H23 2.7137 6.4880 1.6238 H 1 noname 0.0243 54 H24 3.7597 3.0190 3.4249 H 1 noname 0.0243 55 H25 2.5387 3.3430 2.1779 H 1 noname 0.0243 56 H26 3.7797 4.5540 2.5439 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 33 1 12 7 9 1 13 7 34 1 14 8 35 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 36 1 22 13 16 1 23 13 15 1 24 14 17 2 25 14 18 1 26 16 19 1 27 16 17 1 28 17 20 1 29 18 21 2 30 18 37 1 31 19 22 1 32 19 38 1 33 19 39 1 34 20 23 2 35 20 40 1 36 21 24 1 37 21 23 1 38 22 25 1 39 22 41 1 40 22 42 1 41 23 43 1 42 24 26 1 43 25 27 1 44 25 28 1 45 26 44 1 46 26 45 1 47 26 46 1 48 27 29 1 49 27 47 1 50 27 48 1 51 28 30 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1