@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3657 52 54 1 SMALL USER_CHARGES @ATOM 1 Br1 2.4193 9.9719 3.1370 Br 1 noname -0.0507 2 C1 1.6662 8.4419 3.8831 C.2 1 noname -0.0249 3 C2 1.0652 7.4739 3.0561 C.2 1 noname -0.0323 4 C3 1.6992 8.2449 5.2771 C.2 1 noname -0.0569 5 C4 0.4851 6.3139 3.6141 C.2 1 noname -0.0232 6 C5 1.1381 7.0849 5.8362 C.2 1 noname -0.0547 7 N1 -0.0818 5.3369 2.8592 N.3 1 noname 0.0083 8 C6 0.5391 6.1219 5.0072 C.2 1 noname -0.0551 9 C7 -0.9509 5.5130 1.8242 C.2 1 noname 0.0584 10 N2 -1.3540 6.7561 1.4532 N.2 1 noname -0.2177 11 C8 -1.4620 4.3969 1.1272 C.2 1 noname 0.0037 12 C9 -2.2211 6.9721 0.4372 C.2 1 noname 0.0594 13 C10 -2.3681 4.6450 0.0692 C.2 1 noname 0.0254 14 C11 -1.1280 3.0599 1.4153 C.2 1 noname 0.0261 15 N3 -2.7181 5.9151 -0.2426 N.2 1 noname -0.2357 16 C12 -2.9131 3.5800 -0.6666 C.2 1 noname 0.0102 17 N4 -1.6731 2.0569 0.6833 N.2 1 noname -0.2559 18 C13 -2.5452 2.2660 -0.3366 C.2 1 noname 0.0391 19 N5 -3.0592 1.2340 -1.0365 N.3 1 noname -0.1070 20 C14 -2.7303 -0.1179 -0.7625 C.3 1 noname 0.0014 21 C15 -3.4773 -1.0379 -1.7385 C.3 1 noname -0.0402 22 C16 -3.1164 -2.5069 -1.4734 C.3 1 noname -0.0509 23 C17 -3.8635 -3.4279 -2.4504 C.3 1 noname -0.0404 24 C18 -3.4575 -4.8979 -2.2504 C.3 1 noname -0.0024 25 N6 -3.6435 -5.3579 -0.8573 N.3 1 noname -0.3093 26 C19 -3.0236 -6.6859 -0.6932 C.3 1 noname -0.0136 27 C20 -5.0736 -5.4428 -0.5042 C.3 1 noname -0.0136 28 H1 1.0522 7.6080 2.0441 H 1 noname 0.0651 29 H2 2.1322 8.9380 5.8892 H 1 noname 0.0634 30 H3 1.1681 6.9410 6.8463 H 1 noname 0.0623 31 H4 0.1200 4.4239 3.1142 H 1 noname 0.1357 32 H5 0.1380 5.2810 5.4243 H 1 noname 0.0639 33 H6 -2.4971 7.9222 0.1883 H 1 noname 0.1062 34 H7 -0.4780 2.8310 2.1684 H 1 noname 0.0848 35 H8 -3.5662 3.7591 -1.4296 H 1 noname 0.0679 36 H9 -3.6793 1.4241 -1.7575 H 1 noname 0.1296 37 H10 -1.6553 -0.2659 -0.8815 H 1 noname 0.0432 38 H11 -3.0173 -0.3689 0.2595 H 1 noname 0.0432 39 H12 -4.5524 -0.9018 -1.6114 H 1 noname 0.0279 40 H13 -3.2014 -0.7778 -2.7614 H 1 noname 0.0279 41 H14 -2.0414 -2.6429 -1.6004 H 1 noname 0.0267 42 H15 -3.3904 -2.7659 -0.4503 H 1 noname 0.0267 43 H16 -4.9386 -3.3168 -2.3093 H 1 noname 0.0279 44 H17 -3.6165 -3.1378 -3.4724 H 1 noname 0.0279 45 H18 -4.0396 -5.5228 -2.9314 H 1 noname 0.0430 46 H19 -2.4035 -4.9878 -2.5184 H 1 noname 0.0430 47 H20 -3.1396 -7.0228 0.3377 H 1 noname 0.0394 48 H21 -3.4896 -7.4098 -1.3622 H 1 noname 0.0394 49 H22 -1.9576 -6.6238 -0.9192 H 1 noname 0.0394 50 H23 -5.1807 -5.8447 0.5048 H 1 noname 0.0394 51 H24 -5.5227 -4.4497 -0.5232 H 1 noname 0.0394 52 H25 -5.6027 -6.0908 -1.2042 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 30 1 12 7 9 1 13 7 31 1 14 8 32 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 33 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 34 1 26 16 18 1 27 16 35 1 28 17 18 2 29 18 19 1 30 19 20 1 31 19 36 1 32 20 21 1 33 20 37 1 34 20 38 1 35 21 22 1 36 21 39 1 37 21 40 1 38 22 23 1 39 22 41 1 40 22 42 1 41 23 24 1 42 23 43 1 43 23 44 1 44 24 25 1 45 24 45 1 46 24 46 1 47 25 26 1 48 25 27 1 49 26 47 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 27 52 1 @SUBSTRUCTURE 1 noname 1