@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3439 68 70 1 SMALL USER_CHARGES @ATOM 1 Br1 4.2548 1.8090 1.3566 Br 1 noname -0.0501 2 C1 4.3647 2.1611 -0.4783 C.2 1 noname 0.0009 3 C2 3.2956 1.9332 -1.3883 C.2 1 noname 0.0129 4 C3 5.5877 2.6782 -0.9473 C.2 1 noname -0.0278 5 C4 3.4866 2.2232 -2.7673 C.2 1 noname 0.0009 6 C5 2.0566 1.4182 -0.9252 C.2 1 noname 0.0281 7 C6 5.7647 2.9663 -2.3073 C.2 1 noname -0.0427 8 Br2 2.1715 1.9593 -4.0723 Br 1 noname -0.0501 9 C7 4.7196 2.7383 -3.2122 C.2 1 noname -0.0278 10 C8 1.8005 0.0272 -0.8612 C.2 1 noname 0.0648 11 C9 1.0495 2.3153 -0.5152 C.2 1 noname 0.0038 12 N1 0.5955 -0.3976 -0.3961 N.2 1 noname -0.1818 13 N2 2.7575 -0.8506 -1.2671 N.3 1 noname -0.1056 14 C10 -0.1825 1.8304 -0.0451 C.2 1 noname 0.0047 15 C11 -0.3906 0.4363 0.0119 C.2 1 noname 0.0602 16 C12 2.6704 -2.2006 -1.2921 C.2 1 noname 0.0456 17 C13 -1.2356 2.6555 0.3778 C.2 1 noname 0.0304 18 N3 -1.5657 -0.0605 0.4649 N.2 1 noname -0.1931 19 O1 1.6493 -2.8196 -0.9160 O.2 1 noname -0.2730 20 N4 3.7494 -2.8696 -1.7550 N.3 1 noname -0.0539 21 N5 -2.3897 2.0995 0.8179 N.2 1 noname -0.2262 22 C14 -2.5658 0.7565 0.8690 C.2 1 noname 0.0981 23 C15 3.8583 -4.2856 -1.8800 C.3 1 noname 0.0182 24 N6 -3.7158 0.2105 1.3021 N.3 1 noname -0.0681 25 C16 3.7423 -4.9856 -0.5109 C.3 1 noname -0.0469 26 C17 2.8092 -4.8475 -2.8590 C.3 1 noname -0.0469 27 C18 5.2563 -4.5775 -2.4530 C.3 1 noname -0.0469 28 C19 -4.8369 0.9825 1.7001 C.3 1 noname 0.0041 29 C20 -6.0060 0.0736 2.1152 C.3 1 noname -0.0273 30 C21 -6.4640 -0.8403 0.9632 C.3 1 noname -0.0006 31 N7 -5.4511 -1.8843 0.6793 N.3 1 noname -0.3037 32 C22 -5.6041 -3.0352 1.5954 C.3 1 noname -0.0046 33 C23 -5.5001 -2.3092 -0.7356 C.3 1 noname -0.0046 34 C24 -4.2701 -3.7782 1.7505 C.3 1 noname -0.0524 35 C25 -4.7401 -1.3081 -1.6165 C.3 1 noname -0.0524 36 H1 6.3607 2.8513 -0.3022 H 1 noname 0.0634 37 H2 6.6537 3.3413 -2.6373 H 1 noname 0.0623 38 H3 4.8686 2.9533 -4.2002 H 1 noname 0.0634 39 H4 1.2124 3.3234 -0.5581 H 1 noname 0.0638 40 H5 3.5895 -0.4676 -1.5811 H 1 noname 0.1400 41 H6 -1.1426 3.6715 0.3569 H 1 noname 0.0848 42 H7 4.5134 -2.3415 -2.0330 H 1 noname 0.1329 43 H8 -3.7889 -0.7564 1.3141 H 1 noname 0.1312 44 H9 3.9372 -6.0525 -0.6248 H 1 noname 0.0249 45 H10 4.4682 -4.5625 0.1831 H 1 noname 0.0249 46 H11 2.7402 -4.8555 -0.1008 H 1 noname 0.0249 47 H12 2.9901 -5.9105 -3.0229 H 1 noname 0.0249 48 H13 1.8051 -4.7225 -2.4529 H 1 noname 0.0249 49 H14 2.8761 -4.3234 -3.8129 H 1 noname 0.0249 50 H15 5.3943 -5.6535 -2.5669 H 1 noname 0.0249 51 H16 5.3652 -4.1004 -3.4289 H 1 noname 0.0249 52 H17 6.0233 -4.1914 -1.7799 H 1 noname 0.0249 53 H18 -5.1580 1.6186 0.8732 H 1 noname 0.0433 54 H19 -4.5650 1.6126 2.5482 H 1 noname 0.0433 55 H20 -6.8441 0.7066 2.4073 H 1 noname 0.0293 56 H21 -5.7100 -0.5263 2.9753 H 1 noname 0.0293 57 H22 -6.6291 -0.2132 0.0873 H 1 noname 0.0431 58 H23 -7.4141 -1.3063 1.2283 H 1 noname 0.0431 59 H24 -5.9032 -2.6932 2.5865 H 1 noname 0.0427 60 H25 -6.3672 -3.7212 1.2234 H 1 noname 0.0427 61 H26 -5.0212 -3.2802 -0.8585 H 1 noname 0.0427 62 H27 -6.5342 -2.3892 -1.0745 H 1 noname 0.0427 63 H28 -4.3822 -4.5722 2.4885 H 1 noname 0.0243 64 H29 -3.9652 -4.2172 0.8015 H 1 noname 0.0243 65 H30 -3.5021 -3.0812 2.0886 H 1 noname 0.0243 66 H31 -4.7552 -1.6521 -2.6505 H 1 noname 0.0243 67 H32 -5.2012 -0.3230 -1.5625 H 1 noname 0.0243 68 H33 -3.7052 -1.2401 -1.2775 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 37 1 14 9 38 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 39 1 19 12 15 1 20 13 16 1 21 13 40 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 41 1 29 18 22 1 30 20 23 1 31 20 42 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 28 1 38 24 43 1 39 25 44 1 40 25 45 1 41 25 46 1 42 26 47 1 43 26 48 1 44 26 49 1 45 27 50 1 46 27 51 1 47 27 52 1 48 28 29 1 49 28 53 1 50 28 54 1 51 29 30 1 52 29 55 1 53 29 56 1 54 30 31 1 55 30 57 1 56 30 58 1 57 31 32 1 58 31 33 1 59 32 34 1 60 32 59 1 61 32 60 1 62 33 35 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 67 34 65 1 68 35 66 1 69 35 67 1 70 35 68 1 @SUBSTRUCTURE 1 noname 1