@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3715 41 44 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.7849 8.5523 6.3432 Br 1 noname -0.0507 2 C1 -2.7159 7.4623 5.2782 C.2 1 noname -0.0249 3 C2 -3.3070 6.5453 4.3872 C.2 1 noname -0.0323 4 C3 -1.3139 7.5483 5.3633 C.2 1 noname -0.0570 5 C4 -2.5030 5.7223 3.5682 C.2 1 noname -0.0232 6 C5 -0.5089 6.7193 4.5633 C.2 1 noname -0.0547 7 N1 -3.0211 4.8073 2.7092 N.3 1 noname 0.0078 8 C6 -1.1020 5.8083 3.6743 C.2 1 noname -0.0552 9 C7 -4.0402 5.0093 1.8272 C.2 1 noname 0.0600 10 N2 -4.6482 6.2204 1.7353 N.2 1 noname -0.2180 11 C8 -4.4672 3.9633 0.9802 C.2 1 noname 0.0185 12 C9 -5.6543 6.4725 0.8683 C.2 1 noname 0.0598 13 C10 -5.5203 4.2554 0.0792 C.2 1 noname 0.0106 14 C11 -3.9032 2.6693 0.9893 C.2 1 noname -0.0008 15 N3 -6.0814 5.4865 0.0473 N.2 1 noname -0.2370 16 C12 -5.9774 3.2464 -0.7847 C.2 1 noname 0.0391 17 C13 -4.3963 1.6963 0.1043 C.2 1 noname 0.0348 18 N4 -5.4064 2.0164 -0.7436 N.2 1 noname -0.2506 19 N5 -3.8603 0.4573 0.1103 N.3 1 noname -0.1050 20 C14 -4.3064 -0.5777 -0.7546 C.3 1 noname 0.0280 21 C15 -3.5314 -1.8087 -0.5175 C.2 1 noname -0.0137 22 C16 -4.1485 -2.9807 -0.0395 C.2 1 noname 0.0057 23 C17 -2.1464 -1.8456 -0.7695 C.2 1 noname -0.0328 24 N6 -3.4115 -4.1007 0.1715 N.2 1 noname -0.2518 25 C18 -1.4084 -3.0186 -0.5415 C.2 1 noname -0.0244 26 C19 -2.0765 -4.1556 -0.0614 C.2 1 noname -0.0025 27 H1 -4.3241 6.4713 4.3332 H 1 noname 0.0651 28 H2 -0.8719 8.2084 6.0054 H 1 noname 0.0634 29 H3 0.5070 6.7794 4.6293 H 1 noname 0.0623 30 H4 -2.5881 3.9403 2.6903 H 1 noname 0.1357 31 H5 -0.5080 5.2093 3.0993 H 1 noname 0.0639 32 H6 -6.0854 7.3965 0.8323 H 1 noname 0.1062 33 H7 -3.1443 2.4333 1.6303 H 1 noname 0.0664 34 H8 -6.7345 3.4344 -1.4417 H 1 noname 0.0863 35 H9 -3.1413 0.2653 0.7324 H 1 noname 0.1300 36 H10 -5.3695 -0.7566 -0.5755 H 1 noname 0.0483 37 H11 -4.1784 -0.2706 -1.7946 H 1 noname 0.0483 38 H12 -5.1505 -2.9936 0.1525 H 1 noname 0.0842 39 H13 -1.6704 -1.0135 -1.1205 H 1 noname 0.0627 40 H14 -0.4054 -3.0456 -0.7224 H 1 noname 0.0638 41 H15 -1.5625 -5.0196 0.1126 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 29 1 12 7 9 1 13 7 30 1 14 8 31 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 32 1 22 13 16 2 23 13 15 1 24 14 17 1 25 14 33 1 26 16 18 1 27 16 34 1 28 17 19 1 29 17 18 2 30 19 20 1 31 19 35 1 32 20 21 1 33 20 36 1 34 20 37 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 38 1 39 23 25 2 40 23 39 1 41 24 26 2 42 25 26 1 43 25 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1