@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3659 48 51 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.0892 9.4060 5.9053 Br 1 noname -0.0507 2 C1 0.8076 8.2021 4.8063 C.2 1 noname -0.0249 3 C2 0.0906 7.2131 4.1054 C.2 1 noname -0.0323 4 C3 2.2076 8.2731 4.6744 C.2 1 noname -0.0569 5 C4 0.7615 6.3012 3.2624 C.2 1 noname -0.0232 6 C5 2.8835 7.3572 3.8514 C.2 1 noname -0.0547 7 N1 0.1215 5.3163 2.5805 N.3 1 noname 0.0083 8 C6 2.1635 6.3722 3.1545 C.2 1 noname -0.0551 9 C7 -1.0264 5.4443 1.8575 C.2 1 noname 0.0584 10 N2 -1.6535 6.6453 1.7475 N.2 1 noname -0.2177 11 C8 -1.5754 4.3293 1.1896 C.2 1 noname 0.0038 12 C9 -2.7865 6.8184 1.0296 C.2 1 noname 0.0594 13 C10 -2.7605 4.5324 0.4416 C.2 1 noname 0.0254 14 C11 -1.0235 3.0344 1.2196 C.2 1 noname 0.0261 15 N3 -3.3265 5.7604 0.3846 N.2 1 noname -0.2357 16 C12 -3.3585 3.4654 -0.2482 C.2 1 noname 0.0103 17 N4 -1.6305 2.0284 0.5416 N.2 1 noname -0.2558 18 C13 -2.7656 2.1955 -0.1832 C.2 1 noname 0.0392 19 N5 -3.3316 1.1615 -0.8401 N.3 1 noname -0.1062 20 C14 -2.7986 -0.1534 -0.8071 C.3 1 noname 0.0142 21 C15 -3.6817 -1.0913 -1.6440 C.3 1 noname 0.0114 22 N6 -3.3227 -2.5103 -1.4370 N.3 1 noname -0.2974 23 C16 -4.3518 -3.3712 -2.0569 C.3 1 noname 0.0219 24 C17 -2.0008 -2.8262 -2.0199 C.3 1 noname 0.0219 25 C18 -4.0118 -4.8502 -1.8229 C.3 1 noname 0.0595 26 C19 -1.6669 -4.3082 -1.7929 C.3 1 noname 0.0595 27 O1 -2.7079 -5.1201 -2.3298 O.3 1 noname -0.3786 28 H1 -0.9234 7.1512 4.2094 H 1 noname 0.0651 29 H2 2.7405 8.9852 5.1754 H 1 noname 0.0634 30 H3 3.8985 7.4062 3.7604 H 1 noname 0.0623 31 H4 0.5524 4.4483 2.5715 H 1 noname 0.1357 32 H5 2.6644 5.7093 2.5615 H 1 noname 0.0639 33 H6 -3.2265 7.7364 0.9746 H 1 noname 0.1062 34 H7 -0.1715 2.8395 1.7456 H 1 noname 0.0848 35 H8 -4.2126 3.6135 -0.7872 H 1 noname 0.0679 36 H9 -4.1407 1.3226 -1.3501 H 1 noname 0.1296 37 H10 -1.7867 -0.1423 -1.2130 H 1 noname 0.0445 38 H11 -2.7717 -0.5133 0.2229 H 1 noname 0.0445 39 H12 -4.7177 -0.9433 -1.3320 H 1 noname 0.0444 40 H13 -3.5947 -0.8293 -2.7000 H 1 noname 0.0444 41 H14 -5.3258 -3.1632 -1.6119 H 1 noname 0.0454 42 H15 -4.4038 -3.1822 -3.1309 H 1 noname 0.0454 43 H16 -2.0009 -2.6182 -3.0909 H 1 noname 0.0454 44 H17 -1.2259 -2.2282 -1.5409 H 1 noname 0.0454 45 H18 -4.0429 -5.0661 -0.7538 H 1 noname 0.0579 46 H19 -4.7389 -5.4791 -2.3378 H 1 noname 0.0579 47 H20 -1.5679 -4.4991 -0.7238 H 1 noname 0.0579 48 H21 -0.7269 -4.5501 -2.2888 H 1 noname 0.0579 @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 24 1 40 23 25 1 41 23 41 1 42 23 42 1 43 24 26 1 44 24 43 1 45 24 44 1 46 25 27 1 47 25 45 1 48 25 46 1 49 26 27 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1