@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3575 45 48 1 SMALL USER_CHARGES @ATOM 1 Br1 5.2321 -0.5312 -4.6104 Br 1 noname -0.0507 2 C1 4.4491 0.7927 -3.5623 C.2 1 noname -0.0249 3 C2 3.2240 0.5478 -2.9123 C.2 1 noname -0.0323 4 C3 5.0810 2.0418 -3.4113 C.2 1 noname -0.0570 5 C4 2.6190 1.5488 -2.1203 C.2 1 noname -0.0232 6 C5 4.4930 3.0358 -2.6122 C.2 1 noname -0.0547 7 N1 1.4560 1.3548 -1.4452 N.3 1 noname 0.0067 8 C6 3.2700 2.7868 -1.9662 C.2 1 noname -0.0552 9 C7 0.3250 0.7599 -1.9192 C.2 1 noname 0.0519 10 N2 0.2619 0.3069 -3.1981 N.2 1 noname -0.2285 11 C8 -0.8070 0.6199 -1.0871 C.2 1 noname -0.0002 12 C9 -0.8390 -0.2829 -3.7151 C.2 1 noname 0.0553 13 C10 -1.9540 -0.0070 -1.6531 C.2 1 noname 0.0601 14 C11 -0.8451 1.0670 0.2558 C.2 1 noname 0.0279 15 N3 -1.9340 -0.4339 -2.9370 N.2 1 noname -0.2386 16 C12 -3.1251 -0.1909 -0.8900 C.2 1 noname 0.0191 17 C13 -2.0201 0.8760 0.9979 C.2 1 noname 0.0172 18 C14 -3.1341 0.2570 0.4409 C.2 1 noname -0.0326 19 N4 -2.2951 1.2170 2.2639 N.2 1 noname -0.2309 20 N5 -4.0852 0.2211 1.3880 N.3 1 noname -0.0303 21 C15 -3.5611 0.8120 2.4809 C.2 1 noname -0.0409 22 C16 -5.3992 -0.3188 1.2770 C.3 1 noname -0.0440 23 C17 -5.3623 -1.8547 1.1841 C.3 1 noname 0.0138 24 N6 -6.7153 -2.4367 1.3011 N.3 1 noname -0.3077 25 C18 -7.5363 -2.1336 0.1132 C.3 1 noname -0.0136 26 C19 -6.6083 -3.8996 1.4551 C.3 1 noname -0.0136 27 H1 2.7710 -0.3621 -3.0073 H 1 noname 0.0651 28 H2 5.9700 2.2318 -3.8762 H 1 noname 0.0634 29 H3 4.9549 3.9379 -2.4992 H 1 noname 0.0623 30 H4 1.4169 1.7119 -0.5452 H 1 noname 0.1357 31 H5 2.8540 3.5149 -1.3832 H 1 noname 0.0639 32 H6 -0.8430 -0.6099 -4.6810 H 1 noname 0.1062 33 H7 -0.0411 1.5230 0.6889 H 1 noname 0.0654 34 H8 -3.9481 -0.6368 -1.2950 H 1 noname 0.0666 35 H9 -4.0582 0.9341 3.3650 H 1 noname 0.1015 36 H10 -5.9912 -0.0457 2.1530 H 1 noname 0.0486 37 H11 -5.8822 0.0982 0.3931 H 1 noname 0.0486 38 H12 -4.9033 -2.1607 0.2431 H 1 noname 0.0446 39 H13 -4.7473 -2.2226 2.0071 H 1 noname 0.0446 40 H14 -8.5023 -2.6326 0.1952 H 1 noname 0.0394 41 H15 -7.7143 -1.0606 0.0452 H 1 noname 0.0394 42 H16 -7.0353 -2.4726 -0.7947 H 1 noname 0.0394 43 H17 -7.6033 -4.3336 1.5612 H 1 noname 0.0394 44 H18 -6.1163 -4.3396 0.5862 H 1 noname 0.0394 45 H19 -6.0314 -4.1346 2.3502 H 1 noname 0.0394 @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 18 20 1 31 19 21 2 32 20 22 1 33 20 21 1 34 21 35 1 35 22 23 1 36 22 36 1 37 22 37 1 38 23 24 1 39 23 38 1 40 23 39 1 41 24 25 1 42 24 26 1 43 25 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1